diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..73c0118 --- /dev/null +++ b/Makefile @@ -0,0 +1,12 @@ +# MATLAB Makefile + +FILE = simulatedMovingBed + +all: run clean + +run: + matlab -nodesktop -nosplash -r "cd ..; installCADET; cd $(FILE); $(FILE) quit" + +clean: + rm *.m~ + @echo "all cleaned up" diff --git a/OptAlgorithms.m b/OptAlgorithms.m index e286019..7378e92 100644 --- a/OptAlgorithms.m +++ b/OptAlgorithms.m @@ -6,13 +6,12 @@ % ============================================================================= properties (Constant) - FUNC = @SMB.simulatedMovingBed; % the objective function swarm = 20; % the population amount sample = 200; % the loop count for evolution dataPoint = 1000; % the amount of data observation DE_strategy = 5; % the strategy of DE kernel - prior = []; -% prior = load('prior.dat'); % load the prior distribution if possible + prior = []; % default; no prior information + FUNC = @SMB.simulatedMovingBed; % the objective function end @@ -89,7 +88,7 @@ fprintf('****************************************************** \n'); fprintf('Time %5.3g elapsed after %5d Iteration \n', result.optTime, result.Iteration); fprintf('********* Objective value: %10.3g ********** \n', yValue); - fprintf('%g |', xValue); fprintf('\n'); + fprintf(' %g |', xValue); fprintf('\n'); end @@ -361,7 +360,7 @@ (ParSwarm, OptSwarm, ToplOptSwarm, k, opt); % Abstract best information so far from the population and display it - xValue = exp( OptSwarm(opt.swarmSize+1, 1:opt.particleSize) ); + xValue = exp(OptSwarm(opt.swarmSize+1, 1:opt.particleSize)); yValue = OptSwarm(opt.swarmSize+1, opt.particleSize+1); fprintf('Iter = %5d ---------------- Minimum: %10.3g ---------------- \n', k, yValue); @@ -395,7 +394,7 @@ fprintf('****************************************************** \n'); fprintf('Time %5.3g elapsed after %5d Iteration \n', result.optTime, result.Iteration); fprintf('********* Objective value: %10.3g ********** \n', yValue); - fprintf('%g |', xValue); fprintf('\n'); + fprintf(' %g |', xValue); fprintf('\n'); end @@ -768,7 +767,7 @@ % If the Jacobian matrix cannot be obtained, % a set of samples is used to generate R - [R, oldpar] = OptAlgorithms.burnInSamples(opt); + [R, oldpar, SS] = OptAlgorithms.burnInSamples(opt); end @@ -799,8 +798,8 @@ newSS = feval( OptAlgorithms.FUNC, exp(newpar) ); % The Metropolis probability - rho12 = exp( -0.5 * (newSS - SS) / sigmaSqu) *... - ( OptAlgorithms.priorPDF(newpar) / OptAlgorithms.priorPDF(oldpar) ); + rho12 = exp( -0.5 *( (newSS - SS) / sigmaSqu + ... + OptAlgorithms.priorPDF(newpar) - OptAlgorithms.priorPDF(oldpar) ) ); % The new proposal is accepted with Metropolis probability if rand <= min(1, rho12) @@ -827,24 +826,24 @@ newSS2 = feval( OptAlgorithms.FUNC, exp(newpar2) ); % The conventional version of calculation - rho32 = exp( -0.5 * (newSS - newSS2) / sigmaSqu) * ... - ( OptAlgorithms.priorPDF(newpar) / OptAlgorithms.priorPDF(newpar2) ); + rho32 = exp( -0.5 *( (newSS - newSS2) / sigmaSqu + ... + OptAlgorithms.priorPDF(newpar) - OptAlgorithms.priorPDF(newpar2) ) ); -% q2 = exp( -0.5 * (newSS2 - SS) / sigmaSqu ) * ... -% ( OptAlgorithms.priorPDF(newpar2) / OptAlgorithms.priorPDF(oldpar) ); -% q1 = exp( -0.5 * (norm((newpar2 - newpar) * inv(R))^2 - norm((oldpar - newpar) * inv(R))^2) ); +% q2 = exp( -0.5 *( (newSS2 - SS) / sigmaSqu + ... +% OptAlgorithms.priorPDF(newpar2) - OptAlgorithms.priorPDF(oldpar) ) ); +% q1 = exp( -0.5 * (norm((newpar2 - newpar) * inv(R))^2 - norm((oldpar - newpar) * inv(R))^2) ); -% if rho32 == Inf -% rho13 = 0; -% else -% rho13 = q1 * q2 * (1-rho32) / (1-rho12); -% end +% if rho32 == Inf +% rho13 = 0; +% else +% rho13 = q1 * q2 * (1-rho32) / (1-rho12); +% end % The speed-up version of above calculation - q1q2 = exp( -0.5 * ( (newSS2 - SS) / sigmaSqu + ... - ( (newpar2 - newpar) * (R \ (R' \ (newpar2' - newpar')))... - - (oldpar - newpar) * (R \ (R' \ (oldpar' - newpar'))) )) ) * ... - ( OptAlgorithms.priorPDF(newpar2) / OptAlgorithms.priorPDF(oldpar) ); + q1q2 = exp( -0.5 *( (newSS2 - SS) / sigmaSqu + ... + ( (newpar2 - newpar) * (R \ (R' \ (newpar2' - newpar'))) - ... + (oldpar - newpar) * (R \ (R' \ (oldpar' - newpar'))) ) + ... + OptAlgorithms.priorPDF(newpar2) - OptAlgorithms.priorPDF(oldpar) ) ); rho13 = q1q2 * (1 - rho32) / (1 - rho12); @@ -920,7 +919,7 @@ OptAlgorithms.FigurePlot(Population, opt); [yValue, row] = min(Population(:, opt.Nparams+1)); - xValue = exp( Population(row, 1:opt.Nparams) ); + xValue = exp(Population(row, 1:opt.Nparams)); % Gather some useful information and store them result.optTime = etime(clock, startTime) / 3600; @@ -975,7 +974,7 @@ opt.criterionTol = 0.0001; opt.burn_in = 0; opt.convergInt = 100; - opt.rejectValue = 10000; + opt.rejectValue = 1e5; opt.nDataPoint = OptAlgorithms.dataPoint; opt.Jacobian = false; % set it false when you do not need Jacobian matrix @@ -1020,7 +1019,7 @@ end - function [R, oldpar] = burnInSamples(opt) + function [R, oldpar, SS] = burnInSamples(opt) %------------------------------------------------------------------------------ % The routine that is used for generating samples in cases that Jocabian matrix % is not available @@ -1045,10 +1044,15 @@ ParSwarm(nullRow, :) = []; [~, minRow] = min(ParSwarm(:, opt.Nparams+1)); oldpar = ParSwarm(minRow, 1:opt.Nparams); + SS = ParSwarm(minRow, opt.Nparams+1); % Calculate the covariance matrix [chaincov, ~, ~] = OptAlgorithms.covUpdate(ParSwarm(:, 1:opt.Nparams), 1, [], [], []); + if isempty(chaincov) + error('OptAlgorithms.burnInSamples:\n %g randomly generated samples are all rejected with opt.rejectValue = %g \n Please change your rejection value in OptAlgorithms.getOptions_MCMC function', Swarm, opt.rejectValue); + end + % Cholesky decomposition R = chol( chaincov + eye(opt.Nparams) * 1e-7 ); @@ -1319,7 +1323,7 @@ % Abstract best information so far from the population and display it [minValue, row] = min(states(1:opt.Nchain, opt.Nparams+1)); fprintf('---------------- Minimum: %3g ---------------- \n', minValue); - fprintf('%10.3g | ', exp( states(row, 1:opt.Nparams) )); fprintf('\n'); + fprintf('%10.3g | ', exp(states(row, 1:opt.Nparams)) ); fprintf('\n'); end % PRML: Evolution of the chains @@ -1384,7 +1388,7 @@ OptAlgorithms.FigurePlot(Population, opt) [yValue, row] = min(Population(:,opt.Nparams+1)); - xValue = exp( Population(row,1:opt.Nparams) ); + xValue = exp(Population(row,1:opt.Nparams)); % Gather some useful information and store them result.optTime = etime(clock, startTime)/3600; @@ -1558,8 +1562,9 @@ SS = states(j,opt.Nparams+1); % The Metropolis probability - rho = ( exp( -0.5*(newSS - SS) / sigmaSqu(j)) )^Beta(j) * ... - ( OptAlgorithms.priorPDF(proposal) / OptAlgorithms.priorPDF(states(j,1:opt.Nparams)) ); + rho = ( exp( -0.5 *( (newSS - SS) / sigmaSqu(j) + ... + OptAlgorithms.priorPDF(proposal) - ... + OptAlgorithms.priorPDF(states(j, 1:opt.Nparams)) ) ) )^Beta(j); % If the proposal is accepted if rand <= min(1, rho) @@ -1833,7 +1838,7 @@ OptAlgorithms.FigurePlot(Population, opt); [yValue, row] = min(Population(:,opt.Nparams+1)); - xValue = exp( Population(row,1:opt.Nparams) ); + xValue = exp(Population(row,1:opt.Nparams)); % Gather some useful information and store them result.optTime = etime(clock,startTime) / 3600; @@ -1958,7 +1963,7 @@ % Abstract best information so far from the population and display it fprintf('---------------- Minimum: %g ---------------- \n', OptPopul(opt.Nchain+1, opt.Nparams+1)); - fprintf('%10.3g | ', exp( OptPopul(1, 1:opt.Nparams) )); fprintf('\n'); + fprintf('%10.3g | ', exp(OptPopul(1, 1:opt.Nparams))); fprintf('\n'); % In each chain, the proposal point is accepted in terms of the Metropolis probability for j = 1: opt.Nchain @@ -1973,8 +1978,8 @@ newSS = feval( OptAlgorithms.FUNC, exp(proposal) ); end - rho = exp( -0.5*(newSS - SS) / sigmaSqu(j)) * ... - ( OptAlgorithms.priorPDF(proposal) / OptAlgorithms.priorPDF(states(j, 1:opt.Nparams)) ); + rho = exp( -0.5 *( (newSS - SS) / sigmaSqu(j) + ... + OptAlgorithms.priorPDF(proposal) - OptAlgorithms.priorPDF(states(j, 1:opt.Nparams)) ) ); if rand <= min(1, rho) states(j, 1:opt.Nparams) = proposal; @@ -2237,12 +2242,17 @@ idx = floor(0.5 * opt.nsamples); end + if idx < length(chainData_1) + idx = 0; + end + for k = 1:opt.Nchain eval(sprintf('chainData_%d(1:idx, :) = [];', k)); Population = [Population; eval(sprintf('chainData_%d', k))]; end save('population.dat', 'Population', '-ascii', '-append'); + end end % MADE @@ -2323,7 +2333,7 @@ function FigurePlot(Population, opt) return; end - binNum = 20; + binNum = 15; x = zeros(binNum, 3); [r, c] = size(OptAlgorithms.prior); @@ -2365,6 +2375,7 @@ function checkOptDimension(opt, LEN) if length(opt.paramBound) ~= LEN error('The setup of the initial boundary in SMBOptimiztion is incorrent \n'); end + end function tickLabelFormat(hAxes, axName, format) diff --git a/SMB.m b/SMB.m index d91d721..3272821 100644 --- a/SMB.m +++ b/SMB.m @@ -39,25 +39,25 @@ error('SMB.secColumn: There are no Initial / Boundary Conditions for the Simulator \n'); end -% Get parameters options + % Get parameters options [opt, ~, ~] = getParameters(ParSwarm); model = ModelGRM(); model.nComponents = opt.nComponents; -% The equilibrium isotherms + % The equilibrium isotherms if strcmp(opt.BindingModel, 'LinearBinding') model.kineticBindingModel = false; model.bindingModel = LinearBinding(); -% Adsorption parameters + % Adsorption parameters model.bindingParameters.LIN_KA = opt.KA; model.bindingParameters.LIN_KD = opt.KD; elseif strcmp(opt.BindingModel, 'MultiComponentLangmuirBinding') - model.kineticBindingModel = true; + model.kineticBindingModel = false; model.bindingModel = MultiComponentLangmuirBinding(); model.bindingParameters.MCL_KA = opt.KA; @@ -66,15 +66,15 @@ elseif strcmp(opt.BindingModel, 'MultiComponentBiLangmuirBinding') - model.kineticBindingModel = true; + model.kineticBindingModel = false; model.bindingModel = MultiComponentBiLangmuirBinding(); - model.bindingParameters.MCL_KA1 = opt.KA(1); - model.bindingParameters.MCL_KD1 = opt.KD(1); - model.bindingParameters.MCL_QMAX1 = opt.QMAX(1); - model.bindingParameters.MCL_KA2 = opt.KA(2); - model.bindingParameters.MCL_KD2 = opt.KD(2); - model.bindingParameters.MCL_QMAX2 = opt.QMAX(2); + model.bindingParameters.MCBL_KA1 = opt.KA(1); + model.bindingParameters.MCBL_KD1 = opt.KD(1); + model.bindingParameters.MCBL_QMAX1 = opt.QMAX(1); + model.bindingParameters.MCBL_KA2 = opt.KA(2); + model.bindingParameters.MCBL_KD2 = opt.KD(2); + model.bindingParameters.MCBL_QMAX2 = opt.QMAX(2); elseif strcmp(opt.BindingModel, 'StericMassAction') @@ -89,20 +89,20 @@ model.initialSolidConcentration = params.initSolidCon; end -% Transport + % Transport model.dispersionColumn = params.dispersionColumn; model.filmDiffusion = opt.filmDiffusion; model.diffusionParticle = opt.diffusionParticle; model.diffusionParticleSurface = opt.diffusionParticleSurface; model.interstitialVelocity = params.interstitialVelocity; -% Geometry + % Geometry model.columnLength = opt.columnLength; model.particleRadius = opt.particleRadius; model.porosityColumn = opt.porosityColumn; model.porosityParticle = opt.porosityParticle; -% Apply the inlet profile to the CADET model + % Apply the inlet profile to the CADET model Time = repmat({inletProfile.time}, 1, opt.nComponents); if opt.nComponents == 2 Profile = [{inletProfile.concentration(:,1)}, {inletProfile.concentration(:,2)}]; @@ -116,30 +116,30 @@ model.setInletsFromData(Time, Profile); -% Turn off the warnings of the interpolation, optional + % Turn off the warnings of the interpolation, optional warning('off', 'MATLAB:interp1:ppGriddedInterpolant'); warning('off', 'MATLAB:interp1:UsePCHIP'); -% Discretization + % Discretization disc = DiscretizationGRM(); disc.nCellsColumn = opt.nCellsColumn; disc.nCellsParticle = opt.nCellsParticle; -% Solving options + % Solving options sim = Simulator(model, disc); sim.nThreads = opt.nThreads; sim.solutionTimes = inletProfile.time; sim.solverOptions.time_integrator.ABSTOL = opt.ABSTOL; sim.solverOptions.time_integrator.INIT_STEP_SIZE = opt.INIT_STEP_SIZE; sim.solverOptions.time_integrator.MAX_STEPS = opt.MAX_STEPS; - sim.solverOptions.WRITE_SOLUTION_ALL = false; + sim.solverOptions.WRITE_SOLUTION_ALL = true; sim.solverOptions.WRITE_SOLUTION_LAST = true; sim.solverOptions.WRITE_SENS_LAST = false; sim.solverOptions.WRITE_SOLUTION_COLUMN_OUTLET = true; - sim.solverOptions.WRITE_SOLUTION_COLUMN_INLET = true; + sim.solverOptions.WRITE_SOLUTION_COLUMN_INLET = false; -% Run the simulation + % Run the simulation try result = sim.simulate(); catch e @@ -147,12 +147,12 @@ error('CADET:simulationFailed', 'Check your settings and try again. \n%s',e.message); end -% Extract the outlet profile - outletProfile.time = result.solution.time; - outletProfile.concentration = result.solution.outlet(:,:); + % Extract the outletProfile + outletProfile.outlet.time = result.solution.time; + outletProfile.outlet.concentration = result.solution.outlet(:,:); + outletProfile.column = result.solution.column; lastState = result.solution.lastState; - end % secColumn function column = massConservation(currentData, interstVelocity, Feed, opt, sequence, alphabet) @@ -242,10 +242,10 @@ error('SMB.massConservation: There are no enough arguments \n'); end -% Time points + % Time points column.inlet.time = linspace(0, opt.switch, opt.timePoints); -% Translate the alphabet into the position index of SMB unit + % Translate the alphabet into the position index of SMB unit index = SMB.stringIndexing(opt, alphabet); if ~strcmp(alphabet, 'a') @@ -254,21 +254,21 @@ pre_alphabet = char(stringSet(opt.nColumn)); end -% Get the interstitial velocity of each column and boundary conditions + % Get the interstitial velocity of each column and boundary conditions params = SMB.getParams(sequence, interstVelocity, opt, index, alphabet, pre_alphabet); idx_i = sequence.(alphabet); % the number of current column idx_j = sequence.(pre_alphabet); % the number of the column before -% Update the intersitial velocity, boundary conditions + % Update the intersitial velocity, boundary conditions column.params = params{idx_i}; column.initialState = currentData{idx_i}.lastState; -% If DPFRs were implemented, transfer the boundary conditons between switches + % If DPFRs were implemented, transfer the boundary conditons between switches if opt.enable_DPFR column.initialState_DPFR = currentData{idx_i}.lastState_DPFR; end -% Calculate concentration of the column due to its position in the SMB unit + % Calculate concentration of the column due to its position in the SMB unit switch index case {'D','D1','D2'} % node DESORBENT @@ -282,7 +282,7 @@ params{idx_j}.interstitialVelocity ./ params{idx_i}.interstitialVelocity; end - case 'F' % node FEED in four-zone and five zone + case 'F' % node FEED in four-zone and five-zone % C_i^in = (Q_{i-1} * C_{i-1}^out + Q_F * C_F) / Q_i if ~strcmp(startingPointIndex, index) @@ -401,7 +401,7 @@ global string stringSet structID dummyProfile startingPointIndex Feed2; -% Construct the string in order to tell simulator the calculation sequence + % Construct the string in order to tell simulator the calculation sequence stringSet = {'a' 'b' 'c' 'd' 'e' 'f' 'g' 'h' 'i' 'j' 'k' 'l' 'm'... 'n' 'o' 'p' 'q' 'r' 's' 't' 'u' 'v' 'w' 'x' 'y' 'z'... 'a1' 'b1' 'c1' 'd1' 'e1' 'f1' 'g1' 'h1' 'i1' 'j1' 'k1' 'l1' 'm1'... @@ -415,8 +415,8 @@ [opt, interstVelocity, Feed] = getParameters(varargin{:}); -% Check the interstitial velocity, if anyone was negative, stop the simulation -% and assign a very big objective function value to this column configuration. + % Check the interstitial velocity, if anyone was negative, stop the simulation + % and assign a very big objective function value to this column configuration. flag = SMB.interstVelocityCheck(interstVelocity, opt); if flag == 1 objective = 1e5; @@ -436,18 +436,19 @@ end -% Preallocation +% Preallocation %---------------------------------------------------------------------------------------- + % Construct the string for simulation sequence string = char(stringSet(1:opt.nColumn)); -% If num = 2 (4-column case), the starting point is Feed, sequence is c, d, a, b -% num = 0, the starting point is Desorbent (default), sequence is a, b, c, d -% In the 8-zone scenario, it should be careful in choosing the starting node -% as it is impossible to start from Feed2 node at the outset. + % If num = 2 (4-column case), the starting point is Feed, sequence is c, d, a, b + % num = 0, the starting point is Desorbent (default), sequence is a, b, c, d + % In the 8-zone scenario, it should be careful in choosing the starting node + % as it is impossible to start from Feed2 node at the outset. string = circshift(string, 0); startingPointIndex = SMB.stringIndexing(opt, string(1)); -% Initialize the starting points, currentData + % Initialize the starting points, currentData currentData = cell(1, opt.nColumn); for k = 1:opt.nColumn currentData{k}.outlet.time = linspace(0, opt.switch, opt.timePoints); @@ -462,7 +463,7 @@ end columnNumber = cell(1, opt.nColumn); -% Number the columns for the sake of plotting + % Number the columns for the sake of plotting for k = 1:opt.nColumn if k == 1 columnNumber{1} = opt.nColumn; @@ -473,35 +474,35 @@ sequence = cell2struct( columnNumber, stringSet(1:opt.nColumn), 2 ); -% Specify the column for the convergence checking -% Usually, the column after the Feed node is adopted + % Specify the column for the convergence checking + % Usually, the column after the Feed node is adopted if opt.nZone == 4 convergIndx = sum(opt.structID(1:2)); elseif opt.nZone == 5 convergIndx = sum(opt.structID(1:3)); elseif opt.nZone == 8 - convergIndx = sum(opt.structID(1:6)); + convergIndx = sum(opt.structID(1:3)); else fprintf('Please choose the correct zone configuration'); end -% convergPrevious is used for stopping criterion + % convergPrevious is used for stopping criterion convergPrevious = currentData{convergIndx}.outlet.concentration; -% After switching, dummyProfile is used to transfer concentration profile of last column -% to the inlet port of the first column + % After switching, dummyProfile is used to transfer concentration profile of last column + % to the inlet port of the first column dummyProfile = currentData{sequence.(string(end))}.outlet; -% The dimension of plotData (columnNumber x switches) -% t_s 2*t_s 3*t_s 4*t_s -% {1} {1} {1} {1} -% {2} {2} {2} {2} -% {3} {3} {3} {3} -% {4} {4} {4} {4} + % The dimension of plotData (columnNumber x switches) + % t_s 2*t_s 3*t_s 4*t_s + % {1} {1} {1} {1} + % {2} {2} {2} {2} + % {3} {3} {3} {3} + % {4} {4} {4} {4} plotData = cell(opt.nColumn,opt.nColumn); -% The data for plotting dynamic trajectory -% The row represents the number of withdrawn ports + % The data for plotting dynamic trajectory + % The row represents the number of withdrawn ports if opt.nZone == 4 dyncData = cell(2, opt.nMaxIter); elseif opt.nZone == 5 @@ -513,14 +514,14 @@ % Simulations %---------------------------------------------------------------------------------------- -% Main loop + % Main loop for i = 1:opt.nMaxIter -% Switching the ports, in the countercurrent manner of fluid + % Switching the ports, in the countercurrent manner of fluid sequence = cell2struct( circshift( struct2cell(sequence),-1 ), stringSet(1:opt.nColumn) ); -% The simulation of columns within a SMB unit by the sequence, -% say, 'a', 'b', 'c', 'd' in four-column cases (desorbent node) + % The simulation of columns within a SMB unit by the sequence, + % say, 'a', 'b', 'c', 'd' in four-column cases (desorbent node) for k = string' column = SMB.massConservation(currentData, interstVelocity, Feed, opt, sequence, k); @@ -557,19 +558,20 @@ % Store the concentration profile, in which it is used as the profile of Feed_2 inlet if opt.nZone == 8 if strcmp('raffinate', opt.intermediate_feed) && strcmp(k, stringSet(sum(opt.structID(1:3)))) - Feed2 = outletProfile; + Feed2 = outletProfile.outlet; elseif strcmp('extract',opt.intermediate_feed) && strcmp(k, stringSet(opt.structID(1))) - Feed2 = outletProfile; + Feed2 = outletProfile.outlet; end end % The concentration profile of column string(end) is also stored as the dummyProfile % because of a technical problem if strcmp(k, string(end)) - dummyProfile = outletProfile; + dummyProfile = outletProfile.outlet; end - currentData{sequence.(k)}.outlet = outletProfile; + currentData{sequence.(k)}.outlet = outletProfile.ouetlet; + currentData{sequence.(k)}.colState = outletProfile.column; currentData{sequence.(k)}.lastState = lastState; end @@ -589,7 +591,7 @@ dyncData{3, i} = currentData{sequence.(char(stringSet(opt.structID(1))))}.outlet.concentration; end -% Store the data of one round (opt.nColumn switches), into plotData + % Store the data of one round (opt.nColumn switches), into plotData index = mod(i, opt.nColumn); if index == 0 plotData(:,opt.nColumn) = currentData'; @@ -598,8 +600,8 @@ end -% Convergence criterion was adopted in each nColumn iteration -% ||( C(z, t) - C(z, t + nColumn * t_s) ) / C(z, t)|| < tol, for a specific column + % Convergence criterion was adopted in each nColumn iteration + % ||( C(z, t) - C(z, t + nColumn * t_s) ) / C(z, t)|| < tol, for a specific column if fix(i/opt.nColumn) == i/(opt.nColumn) diffNorm = 0; stateNorm = 0; @@ -623,10 +625,10 @@ % Post-process %---------------------------------------------------------------------------------------- -% Compute the performance index, such Purity and Productivity + % Compute the performance index, such Purity and Productivity Results = SMB.Purity_Productivity(plotData, opt); -% Construct your own Objective Function and calculate the value + % Construct your own Objective Function and calculate the value objective = SMB.objectiveFunction(Results, opt); @@ -659,7 +661,7 @@ params = cell(1, opt.nColumn); for k = 1:opt.nColumn -% set the initial conditions to the solver, but when lastState is used, this setup will be ignored + % Set the initial conditions to the solver, but when lastState is used, this setup will be ignored params{k} = struct('initMobilCon', zeros(1,opt.nComponents), 'initSolidCon',... zeros(1,opt.nComponents), 'interstitialVelocity', [], 'dispersionColumn', []); end @@ -780,17 +782,17 @@ string = stringSet(1:opt.nColumn); -% Preallocation -% stringBlock is used for storing the alphabet in each zone + % Preallocation + % stringBlock is used for storing the alphabet in each zone stringBlock = cell(1, opt.nZone); -% Separate the string into nZone cells + % Separate the string into nZone cells stringBlock{1} = string(1:opt.structID(1)); for k = 2:opt.nZone stringBlock{k} = string( sum(opt.structID(1:k-1))+1 : sum(opt.structID(1:k)) ); end -% Assign each alphabet with the indexing letter, D,E,F,R + % Assign each alphabet with the indexing letter, D,E,F,R if opt.nZone == 4 if any( strcmp(alphabet, stringBlock{1}) ) @@ -943,10 +945,10 @@ Number = circshift( (fliplr(1:opt.nColumn))', 1 ); -% numberBlock is used for storing the column number in each zone + % numberBlock is used for storing the column number in each zone numberBlock = cell(1, opt.nZone); -% separate the number string into nZone cells + % Separate the number string into nZone cells numberBlock{1} = Number(1:opt.structID(1)); for k = 2:opt.nZone numberBlock{k} = Number( sum(opt.structID(1:k-1))+1 : sum(opt.structID(1:k)) ); @@ -1053,29 +1055,29 @@ end if opt.nZone == 4 -% Construct the Penalty Function for the objective function + % Construct the Penalty Function for the objective function penalty = abs( min(Results.Purity_extract - opt.Purity_extract_limit, 0) ) * 100 * opt.Penalty_factor ... + abs( min(Results.Purity_raffinate - opt.Purity_raffinate_limit, 0) ) * 100 * opt.Penalty_factor; -% (-) since in the optimizer, the defined program is of optimization of minimum + % (-) since in the optimizer, the defined program is of optimization of minimum objective = -(Results.Productivity_extract + Results.Productivity_raffinate) + penalty; elseif opt.nZone == 5 -% Construct the Penalty Function for the objective function + % Construct the Penalty Function for the objective function penalty = abs( min(Results.Purity_extract1 - opt.Purity_extract1_limit, 0) ) * 100 * opt.Penalty_factor ... + abs( min(Results.Purity_extract2 - opt.Purity_extract2_limit, 0) ) * 100 * opt.Penalty_factor ... + abs( min(Results.Purity_raffinate - opt.Purity_raffinate_limit, 0) ) * 100 * opt.Penalty_factor; -% (-) since in the optimizer, the defined program is of optimization of minimum + % (-) since in the optimizer, the defined program is of optimization of minimum objective = -(Results.Productivity_extract1 + Results.Productivity_extract2 + Results.Productivity_raffinate) + penalty; elseif opt.nZone == 8 -% Construct the Penalty Function for the objective function + % Construct the Penalty Function for the objective function penalty = abs( min(Results.Purity_extract1 - opt.Purity_extract1_limit, 0) ) * 100 * opt.Penalty_factor ... + abs( min(Results.Purity_extract2 - opt.Purity_extract2_limit, 0) ) * 100 * opt.Penalty_factor ... + abs( min(Results.Purity_raffinate2 - opt.Purity_raffinate2_limit, 0) ) * 100 * opt.Penalty_factor; -% (-) since in the optimizer, the defined program is of optimization of minimum + % (-) since in the optimizer, the defined program is of optimization of minimum objective = -(Results.Productivity_extract1 + Results.Productivity_extract2 + Results.Productivity_raffinate2) + penalty; end @@ -1104,31 +1106,31 @@ error('SMB.Purity_Productivity: There are no enough arguments \n'); end -% Get the position of the withdrawn ports to calculate the purity and productivity + % Get the position of the withdrawn ports to calculate the purity and productivity obj = SMB.positionIndexing(opt); -% The nominator of the formualar of productivity + % The nominator of the formualar of productivity Nominator = pi * (opt.columnDiameter/2)^2 * opt.columnLength * (1-opt.porosityColumn); if opt.nZone == 4 -% Column 1 is used to calculate the integral of purity, plotData{1,x} + % Column 1 is used to calculate the integral of purity, plotData{1,x} position_ext = obj.position_ext; position_raf = obj.position_raf; -% Please be quite careful, which component is used for statistics (change them with comp_ext_ID or comp_raf_ID) + % Please be quite careful, which component is used for statistics (change them with comp_ext_ID or comp_raf_ID) sum_ext = 0; sum_raf = 0; for k = 1:opt.nComponents sum_ext = sum_ext + trapz(plotData{1,position_ext}.outlet.time, plotData{1,position_ext}.outlet.concentration(:,k)); sum_raf = sum_raf + trapz(plotData{1,position_raf}.outlet.time, plotData{1,position_raf}.outlet.concentration(:,k)); end -% Extract ports + % Extract ports Purity_extract = trapz(plotData{1,position_ext}.outlet.time, plotData{1,position_ext}.outlet.concentration(:,opt.comp_ext_ID)) / sum_ext; -% Raffinate ports + % Raffinate ports Purity_raffinate = trapz(plotData{1,position_raf}.outlet.time, plotData{1,position_raf}.outlet.concentration(:,opt.comp_raf_ID)) / sum_raf; -% per switching time, in the tank of extract port, such (unit: g/m^3) amount of target component was collected. + % per switching time, in the tank of extract port, such (unit: g/m^3) amount of target component was collected. Productivity_extract = trapz(plotData{1,position_ext}.outlet.time, plotData{1,position_ext}.outlet.concentration(:,opt.comp_ext_ID))... * opt.molMass(opt.comp_ext_ID) * opt.flowRate_extract / Nominator; @@ -1151,7 +1153,7 @@ position_ext1 = obj.position_ext1; position_ext2 = obj.position_ext2; position_raf = obj.position_raf; -% Please be quite careful, which component is used for statistics (change them with comp_ext_ID or comp_raf_ID) + % Please be quite careful, which component is used for statistics (change them with comp_ext_ID or comp_raf_ID) sum_ext1 = 0; sum_ext2 = 0; sum_raf = 0; for k = 1:opt.nComponents sum_ext1 = sum_ext1 + trapz(plotData{1,position_ext1}.outlet.time, plotData{1,position_ext1}.outlet.concentration(:,k)); @@ -1159,14 +1161,14 @@ sum_raf = sum_raf + trapz(plotData{1,position_raf}.outlet.time, plotData{1,position_raf}.outlet.concentration(:,k)); end -% Extract ports + % Extract ports Purity_extract1 = trapz(plotData{1,position_ext1}.outlet.time, plotData{1,position_ext1}.outlet.concentration(:,opt.comp_ext1_ID)) / sum_ext1; Purity_extract2 = trapz(plotData{1,position_ext2}.outlet.time, plotData{1,position_ext2}.outlet.concentration(:,opt.comp_ext2_ID)) / sum_ext2; -% Raffinate ports + % Raffinate ports Purity_raffinate = trapz(plotData{1,position_raf}.outlet.time, plotData{1,position_raf}.outlet.concentration(:,opt.comp_raf_ID)) / sum_raf; -% per switching time, in the tank of extract port, such (unit: g/m^3) amount of target component was collected. + % per switching time, in the tank of extract port, such (unit: g/m^3) amount of target component was collected. Productivity_extract1 = trapz(plotData{1,position_ext1}.outlet.time, plotData{1,position_ext1}.outlet.concentration(:,opt.comp_ext1_ID))... * opt.molMass(opt.comp_ext1_ID) * opt.flowRate_extract1 / Nominator; @@ -1195,7 +1197,7 @@ position_ext1 = obj.position_ext1; position_ext2 = obj.position_ext2; position_raf2 = obj.position_raf2; -% Please be quite careful, which component is used for statistics (change them with comp_ext_ID or comp_raf_ID) + % Please be quite careful, which component is used for statistics (change them with comp_ext_ID or comp_raf_ID) sum_ext1 = 0; sum_ext2 = 0; sum_raf2 = 0; for k = 1:opt.nComponents sum_ext1 = sum_ext1 + trapz(plotData{1,position_ext1}.outlet.time, plotData{1,position_ext1}.outlet.concentration(:,k)); @@ -1203,14 +1205,14 @@ sum_raf2 = sum_raf2 + trapz(plotData{1,position_raf2}.outlet.time, plotData{1,position_raf2}.outlet.concentration(:,k)); end -% Extract ports + % Extract ports Purity_extract1 = trapz(plotData{1,position_ext1}.outlet.time, plotData{1,position_ext1}.outlet.concentration(:,opt.comp_ext1_ID)) / sum_ext1; Purity_extract2 = trapz(plotData{1,position_ext2}.outlet.time, plotData{1,position_ext2}.outlet.concentration(:,opt.comp_ext2_ID)) / sum_ext2; -% Raffinate ports + % Raffinate ports Purity_raffinate2 = trapz(plotData{1,position_raf2}.outlet.time, plotData{1,position_raf2}.outlet.concentration(:,opt.comp_raf2_ID)) / sum_raf2; -% per switching time, in the tank of extract port, such (unit: g/m^3) amount of target component was collected. + % per switching time, in the tank of extract port, such (unit: g/m^3) amount of target component was collected. Productivity_extract1 = trapz(plotData{1,position_ext1}.outlet.time, plotData{1,position_ext1}.outlet.concentration(:,opt.comp_ext1_ID))... * opt.molMass(opt.comp_ext1_ID) * opt.flowRate_extract1 / Nominator; @@ -1381,16 +1383,32 @@ function concDataConvertToASCII(plotData, opt) error('SMB.concDataConvertToASCII: There are no enough arguments \n'); end - for j = 1:opt.nColumn - y = plotData{j,1}.outlet.concentration; + rowMajor = false; colMajor = false; - for k =2:opt.nColumn - y = [y; plotData{j,k}.outlet.concentration]; - end + [D1, D2, D3] = size(plotData{1,1}.colState); + + if D1 == opt.nCellsColumn && D3 == opt.timePoints + rowMajor = true; + elseif D1 == opt.timePoints && D3 == opt.nCellsColumn + colMajor = true; + end - save(sprintf('profile_column_%03d.dat', j), 'y' ,'-ascii'); + if colMajor + yy = reshape(plotData{1,1}.colState, [opt.nCellsColumn, opt.nComponents, opt.timePoints]); + for k = 2:opt.nColumn + yy = [yy; reshape(plotData{1,k}.colState, [opt.nCellsColumn, opt.nComponents, opt.timePoints])]; + end + elseif rowMajor + yy = plotData{1,1}.colState; + for k = 2:opt.nColumn + yy = [yy; plotData{1,k}.colState]; + end end + y = squeeze(yy(:,:,end)); + + save('chromatogram.dat', 'y' ,'-ascii'); + end % concDataConvertToASCII function trajDataConvertToASCII(dyncData, opt) @@ -1435,7 +1453,6 @@ function trajDataConvertToASCII(dyncData, opt) function plotFigures(opt, plotData) %----------------------------------------------------------------------------------------- % This is the plot function -% The numbers in the figure() represent the number of the columns % % Parameters: % - opt. options @@ -1449,411 +1466,114 @@ function plotFigures(opt, plotData) if opt.enableDebug - for j = 1:opt.nColumn - figure(j);clf + figure(01);clf - y = zeros(1, opt.nComponents); - for k = 1:opt.nColumn - y = [y; plotData{j,k}.outlet.concentration]; + % On windowns, it is column-major; on Linux, it is row-major + rowMajor = false; colMajor = false; + + [D1, D2, D3] = size(plotData{1,1}.colState); + + if D1 == opt.nCellsColumn && D3 == opt.timePoints + rowMajor = true; + elseif D1 == opt.timePoints && D3 == opt.nCellsColumn + colMajor = true; + end + + if colMajor + yy = reshape(plotData{1,1}.colState, [opt.nCellsColumn, opt.nComponents, opt.timePoints]); + for k = 2:opt.nColumn + yy = [yy; reshape(plotData{1,k}.colState, [opt.nCellsColumn, opt.nComponents, opt.timePoints])]; + end + elseif rowMajor + yy = plotData{1,1}.colState; + for k = 2:opt.nColumn + yy = [yy; plotData{1,k}.colState]; end + end + + % Squeeze the 3-D tensor to a 2-D matrix + y = squeeze(yy(:,:,end)); + + FigSet = plot(y); axis([0,opt.nColumn*opt.nCellsColumn, 0,opt.yLim]) + ylabel('Concentration [mol]', 'FontSize', 10); + if opt.nComponents == 2 + legend('comp 1', 'comp 2', 'Location', 'NorthWest'); + elseif opt.nComponents == 3 + legend('comp 1', 'comp 2', 'comp 3', 'Location', 'NorthWest'); + elseif opt.nComponents == 4 + legend('comp 1', 'comp 2', 'comp 3', 'comp 4', 'Location', 'NorthWest'); + end + + set(FigSet, 'LineWidth', 2); + set(gca, 'FontName', 'Times New Roman', 'FontSize', 10); + set(gca, 'ygrid', 'on'); + + + if opt.nZone == 4 + + if opt.nColumn == 4 && all( eq(opt.structID, ones(1,opt.nZone)) ) + + set(gca, 'XTick', (1/2:1:(opt.nColumn-0.5)).*opt.nCellsColumn); + + elseif opt.nColumn == 8 && all( eq(opt.structID, ones(1,opt.nZone).*2) ) + + set(gca, 'XTick', (1:2:opt.nColumn).*opt.nCellsColumn); + + elseif opt.nColumn == 12 && all( eq(opt.structID, ones(1,opt.nZone).*3) ) + + set(gca, 'XTick', (opt.nColumn/8 : 3: opt.nColumn).*opt.nCellsColumn); + + elseif opt.nColumn == 16 && all( eq(opt.structID, ones(1,opt.nZone).*4) ) + + set(gca, 'XTick', (opt.nColumn/8 : 4: opt.nColumn).*opt.nCellsColumn); - FigSet = plot(y); axis([0,opt.nColumn*opt.timePoints, 0,opt.yLim]) - ylabel('Concentration [mol]', 'FontSize', 10); - if opt.nComponents == 2 - legend('comp 1', 'comp 2', 'Location', 'NorthWest'); - elseif opt.nComponents == 3 - legend('comp 1', 'comp 2', 'comp 3', 'Location', 'NorthWest'); - elseif opt.nComponents == 4 - legend('comp 1', 'comp 2', 'comp 3', 'comp 4', 'Location', 'NorthWest'); end - set(FigSet, 'LineWidth', 2); - set(gca, 'FontName', 'Times New Roman', 'FontSize', 10); - set(gca, 'ygrid', 'on'); - - - if opt.nZone == 4 - - if opt.nColumn == 4 && all( eq(opt.structID, [1 1 1 1]) ) - - set(gca, 'XTick', (1/2:1:(opt.nColumn-0.5)).*opt.timePoints); - switch j - case 1 - set(gca, 'XTickLabel', {'Zone I','Zone IV','Zone III','Zone II'}); - case 2 - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone IV','Zone III'}); - case 3 - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone IV'}); - case 4 - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I'}); - end - - elseif opt.nColumn == 8 && all( eq(opt.structID, [2 2 2 2]) ) - - switch j - case 1 - set(gca, 'XTick', (0:2:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone IV','Zone III','Zone II','Zone I'}); - case 2 - set(gca, 'XTick', (1:2:(opt.nColumn-1)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone IV','Zone III','Zone II'}); - case 3 - set(gca, 'XTick', (0:2:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone IV','Zone III','Zone II'}); - case 4 - set(gca, 'XTick', (1:2:(opt.nColumn-1)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone IV','Zone III'}); - case 5 - set(gca, 'XTick', (0:2:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone IV','Zone III'}); - case 6 - set(gca, 'XTick', (1:2:(opt.nColumn-1)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone IV'}); - case 7 - set(gca, 'XTick', (0:2:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone IV'}); - case 8 - set(gca, 'XTick', (1:2:(opt.nColumn-1)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I'}); - end - - elseif opt.nColumn == 12 && all( eq(opt.structID, [3 3 3 3]) ) - switch j - case 1 - set(gca, 'XTick', ((opt.nColumn/8+1) : 3: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I'}); - case 2 - set(gca, 'XTick', ((opt.nColumn/8-1) : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone IV','Zone III','Zone II'}); - case 3 - set(gca, 'XTick', (opt.nColumn/8 : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone IV','Zone III','Zone II'}); - case 4 - set(gca, 'XTick', ((opt.nColumn/8+1) : 3: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone IV','Zone III','Zone II'}); - case 5 - set(gca, 'XTick', ((opt.nColumn/8-1) : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone IV','Zone III'}); - case 6 - set(gca, 'XTick', (opt.nColumn/8 : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone IV','Zone III'}); - case 7 - set(gca, 'XTick', ((opt.nColumn/8+1) : 3: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone IV','Zone III'}); - case 8 - set(gca, 'XTick', ((opt.nColumn/8-1) : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone IV'}); - case 9 - set(gca, 'XTick', (opt.nColumn/8 : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone IV'}); - case 10 - set(gca, 'XTick', ((opt.nColumn/8+1) : 3: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone IV'}); - case 11 - set(gca, 'XTick', ((opt.nColumn/8-1) : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I'}); - case 12 - set(gca, 'XTick', (opt.nColumn/8 : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I'}); - end - - elseif opt.nColumn == 16 && all( eq(opt.structID, [4 4 4 4]) ) - - switch j - case 1 - set(gca, 'XTick', (opt.nColumn/8+1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I'}); - case 2 - set(gca, 'XTick', (0:4:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone IV','Zone III','Zone II','Zone I'}); - case 3 - set(gca, 'XTick', (opt.nColumn/8-1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone IV','Zone III','Zone II'}); - case 4 - set(gca, 'XTick', (opt.nColumn/8 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone IV','Zone III','Zone II'}); - case 5 - set(gca, 'XTick', (opt.nColumn/8+1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone IV','Zone III','Zone II'}); - case 6 - set(gca, 'XTick', (0:4:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone IV','Zone III','Zone II'}); - case 7 - set(gca, 'XTick', (opt.nColumn/8-1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone IV','Zone III'}); - case 8 - set(gca, 'XTick', (opt.nColumn/8 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone IV','Zone III'}); - case 9 - set(gca, 'XTick', (opt.nColumn/8+1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone IV','Zone III'}); - case 10 - set(gca, 'XTick', (0:4:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone IV','Zone III'}); - case 11 - set(gca, 'XTick', (opt.nColumn/8-1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone IV'}); - case 12 - set(gca, 'XTick', (opt.nColumn/8 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone IV'}); - case 13 - set(gca, 'XTick', (opt.nColumn/8+1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone IV'}); - case 14 - set(gca, 'XTick', (0:4:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone IV'}); - case 15 - set(gca, 'XTick', (opt.nColumn/8-1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I'}); - case 16 - set(gca, 'XTick', (opt.nColumn/8 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I'}); - end + set(gca, 'XTickLabel', {'Zone I','II','III','IV'}); - end + elseif opt.nZone == 5 - elseif opt.nZone == 5 - - if opt.nColumn == 5 && all( eq(opt.structID, [1 1 1 1 1]) ) - - set(gca, 'XTick', (1/2:1:(opt.nColumn-0.5)).*opt.timePoints); - switch j - - case 1 - set(gca, 'XTickLabel', {'Zone I','Zone V','Zone IV','Zone III','Zone II'}); - case 2 - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone V','Zone IV','Zone III'}); - case 3 - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone V','Zone IV'}); - case 4 - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone V'}); - case 5 - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I'}); - end - - elseif opt.nColumn == 10 && all( eq(opt.structID, [2 2 2 2 2]) ) - - switch j - case 1 - set(gca, 'XTick', (0:2:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone V','Zone IV','Zone III','Zone II','Zone I'}); - case 2 - set(gca, 'XTick', (1:2:(opt.nColumn-1)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone V','Zone IV','Zone III','Zone II'}); - case 3 - set(gca, 'XTick', (0:2:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone V','Zone IV','Zone III','Zone II'}); - case 4 - set(gca, 'XTick', (1:2:(opt.nColumn-1)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone V','Zone IV','Zone III'}); - case 5 - set(gca, 'XTick', (0:2:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone V','Zone IV','Zone III'}); - case 6 - set(gca, 'XTick', (1:2:(opt.nColumn-1)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone V','Zone IV'}); - case 7 - set(gca, 'XTick', (0:2:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone V','Zone IV'}); - case 8 - set(gca, 'XTick', (1:2:(opt.nColumn-1)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone V'}); - case 9 - set(gca, 'XTick', (0:2:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I','Zone V'}); - case 10 - set(gca, 'XTick', (1:2:(opt.nColumn-1)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I'}); - end - - elseif opt.nColumn == 15 && all( eq(opt.structID, [3 3 3 3 3]) ) - - switch j - case 1 - set(gca, 'XTick', ((opt.nColumn/10+1) : 3: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I'}); - case 2 - set(gca, 'XTick', ((opt.nColumn/10-1) : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone V','Zone IV','Zone III','Zone II'}); - case 3 - set(gca, 'XTick', (opt.nColumn/10 : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone V','Zone IV','Zone III','Zone II'}); - case 4 - set(gca, 'XTick', ((opt.nColumn/10+1) : 3: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone V','Zone IV','Zone III','Zone II'}); - case 5 - set(gca, 'XTick', ((opt.nColumn/10-1) : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone V','Zone IV','Zone III'}); - case 6 - set(gca, 'XTick', (opt.nColumn/10 : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone V','Zone IV','Zone III'}); - case 7 - set(gca, 'XTick', ((opt.nColumn/10+1) : 3: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone V','Zone IV','Zone III'}); - case 8 - set(gca, 'XTick', ((opt.nColumn/10-1) : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone V','Zone IV'}); - case 9 - set(gca, 'XTick', (opt.nColumn/10 : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone V','Zone IV'}); - case 10 - set(gca, 'XTick', ((opt.nColumn/10+1) : 3: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone V','Zone IV'}); - case 11 - set(gca, 'XTick', ((opt.nColumn/10-1) : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone V'}); - case 12 - set(gca, 'XTick', (opt.nColumn/10 : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone V'}); - case 13 - set(gca, 'XTick', ((opt.nColumn/10+1) : 3: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone V'}); - case 14 - set(gca, 'XTick', ((opt.nColumn/10-1) : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I'}); - case 15 - set(gca, 'XTick', (opt.nColumn/10 : 3: (opt.nColumn-opt.nColumn/8)).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I'}); - end - - elseif opt.nColumn == 20 && all( eq(opt.structID, [4 4 4 4 4]) ) - - switch j - case 1 - set(gca, 'XTick', (opt.nColumn/10+1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I'}); - case 2 - set(gca, 'XTick', (0:4:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone V','Zone IV','Zone III','Zone II','Zone I'}); - case 3 - set(gca, 'XTick', (opt.nColumn/10-1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone V','Zone IV','Zone III','Zone II'}); - case 4 - set(gca, 'XTick', (opt.nColumn/10 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone V','Zone IV','Zone III','Zone II'}); - case 5 - set(gca, 'XTick', (opt.nColumn/10+1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone I','Zone V','Zone IV','Zone III','Zone II'}); - case 6 - set(gca, 'XTick', (0:4:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone V','Zone IV','Zone III','Zone II'}); - case 7 - set(gca, 'XTick', (opt.nColumn/10-1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone V','Zone IV','Zone III'}); - case 8 - set(gca, 'XTick', (opt.nColumn/10 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone V','Zone IV','Zone III'}); - case 9 - set(gca, 'XTick', (opt.nColumn/10+1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone V','Zone IV','Zone III'}); - case 10 - set(gca, 'XTick', (0:4:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone V','Zone IV','Zone III'}); - case 11 - set(gca, 'XTick', (opt.nColumn/10-1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone V','Zone IV'}); - case 12 - set(gca, 'XTick', (opt.nColumn/10 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone V','Zone IV'}); - case 13 - set(gca, 'XTick', (opt.nColumn/10+1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone V','Zone IV'}); - case 14 - set(gca, 'XTick', (0:4:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone V','Zone IV'}); - case 15 - set(gca, 'XTick', (opt.nColumn/10-1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone V'}); - case 16 - set(gca, 'XTick', (opt.nColumn/10 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone V'}); - case 17 - set(gca, 'XTick', (opt.nColumn/10+1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone V'}); - case 18 - set(gca, 'XTick', (0:4:opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I','Zone V'}); - case 19 - set(gca, 'XTick', (opt.nColumn/10-1 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I'}); - case 20 - set(gca, 'XTick', (opt.nColumn/10 : 4: opt.nColumn).*opt.timePoints); - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I'}); - end + if opt.nColumn == 5 && all( eq(opt.structID, ones(1,opt.nZone)) ) - end + set(gca, 'XTick', (1/2:1:(opt.nColumn-0.5)).*opt.nCellsColumn); - elseif opt.nZone == 8 - - if opt.nColumn == 8 && all( eq(opt.structID, [1 1 1 1 1 1 1 1]) ) - - set(gca, 'XTick', (1/2:1:(opt.nColumn-0.5)).*opt.timePoints); - switch j - case 1 - set(gca, 'XTickLabel', {'Zone I','Zone VIII','Zone VII','Zone VI','Zone V','Zone IV','Zone III','Zone II'}); - case 2 - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone VIII','Zone VII','Zone VI','Zone V','Zone IV','Zone III'}); - case 3 - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone VIII','Zone VII','Zone VI','Zone V','Zone IV'}); - case 4 - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone VIII','Zone VII','Zone VI','Zone V'}); - case 5 - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I','Zone VIII','Zone VII','Zone VI'}); - case 6 - set(gca, 'XTickLabel', {'Zone VI','Zone V','Zone IV','Zone III','Zone II','Zone I','Zone VIII','Zone VII'}); - case 7 - set(gca, 'XTickLabel', {'Zone VII','Zone VI','Zone V','Zone IV','Zone III','Zone II','Zone I','Zone VIII'}); - case 8 - set(gca, 'XTickLabel', {'Zone VIII','Zone VII','Zone VI','Zone V','Zone IV','Zone III','Zone II','Zone I'}); - end - - elseif opt.nColumn == 16 && all( eq(opt.structID, [2 2 2 2 2 2 2 2]) ) - - set(gca, 'XTick', (0:2:opt.nColumn).*opt.timePoints); - switch j - case 1 - set(gca, 'XTickLabel', {'Zone I','Zone VIII','Zone VII','Zone VI','Zone V','Zone IV','Zone III','Zone II','Zone I'}); - case 2 - set(gca, 'XTickLabel', {'Zone I','Zone VIII','Zone VII','Zone VI','Zone V','Zone IV','Zone III','Zone II'}); - case 3 - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone VIII','Zone VII','Zone VI','Zone V','Zone IV','Zone III','Zone II'}); - case 4 - set(gca, 'XTickLabel', {'Zone II','Zone I','Zone VIII','Zone VII','Zone VI','Zone V','Zone IV','Zone II'}); - case 5 - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone VIII','Zone VII','Zone VI','Zone V','Zone IV','Zone III'}); - case 6 - set(gca, 'XTickLabel', {'Zone III','Zone II','Zone I','Zone VIII','Zone VII','Zone VI','Zone V','Zone IV'}); - case 7 - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone VIII','Zone VII','Zone VI','Zone V','Zone IV'}); - case 8 - set(gca, 'XTickLabel', {'Zone IV','Zone III','Zone II','Zone I','Zone VIII','Zone VII','Zone VI','Zone V'}); - case 9 - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I','Zone I','Zone VIII','Zone VII','Zone VI','Zone V'}); - case 10 - set(gca, 'XTickLabel', {'Zone V','Zone IV','Zone III','Zone II','Zone I','Zone VIII','Zone VII','Zone VI'}); - case 11 - set(gca, 'XTickLabel', {'Zone VI','Zone V','Zone IV','Zone III','Zone II','Zone II','Zone I','Zone VIII','Zone VII','Zone VI'}); - case 12 - set(gca, 'XTickLabel', {'Zone VI','Zone V','Zone IV','Zone II','Zone II','Zone I','Zone VIII','Zone VII'}); - case 13 - set(gca, 'XTickLabel', {'Zone VII','Zone VI','Zone V','Zone IV','Zone III','Zone III','Zone II','Zone I','Zone VIII','Zone VII'}); - case 14 - set(gca, 'XTickLabel', {'Zone VII','Zone VI','Zone V','Zone IV','Zone III','Zone II','Zone I','Zone VIII'}); - case 15 - set(gca, 'XTickLabel', {'Zone VIII','Zone VII','Zone VI','Zone V','Zone IV','Zone IV','Zone III','Zone II','Zone I','Zone VIII'}); - case 16 - set(gca, 'XTickLabel', {'Zone VIII','Zone VII','Zone VI','Zone V','Zone IV','Zone III','Zone II','Zone I'}); - end + elseif opt.nColumn == 10 && all( eq(opt.structID, ones(1,opt.nZone).*2) ) - end + set(gca, 'XTick', (1:2:(opt.nColumn-1)).*opt.nCellsColumn); + + elseif opt.nColumn == 15 && all( eq(opt.structID, ones(1,opt.nZone).*3) ) + + set(gca, 'XTick', (opt.nColumn/10 : 3: opt.nColumn).*opt.nCellsColumn); + + elseif opt.nColumn == 20 && all( eq(opt.structID, ones(1,opt.nZone).*4) ) - end % if opt.nZone + set(gca, 'XTick', (opt.nColumn/10 : 4: opt.nColumn).*opt.nCellsColumn); - for i = 1: (opt.nColumn-1) - line([i*opt.timePoints,i*opt.timePoints], [0, opt.yLim], 'color', 'k', 'LineStyle', '-.'); end - end % for j = 1:opt.nColumn + set(gca, 'XTickLabel', {'Zone I','II','III','IV','V'}); + + elseif opt.nZone == 8 + + if opt.nColumn == 8 && all( eq(opt.structID, ones(1,opt.nZone)) ) + + set(gca, 'XTick', (1/2:1:(opt.nColumn-0.5)).*opt.nCellsColumn); + + elseif opt.nColumn == 16 && all( eq(opt.structID, ones(1,opt.nZone).*2) ) + + set(gca, 'XTick', (1:2:opt.nColumn).*opt.nCellsColumn); + + end + + set(gca, 'XTickLabel', {'Zone I','II','III','IV','V','VI','VII','VIII'}); + + end % if opt.nZone + + for i = 1: (opt.nColumn-1) + line([i*opt.nCellsColumn,i*opt.nCellsColumn], [0, opt.yLim], 'color', 'k', 'LineStyle', '-.'); + end + + title(sprintf('%g / ', opt.structID)); end % if opt.enableDebug @@ -1872,7 +1592,7 @@ function plotDynamic(opt, dyncData, iter) if opt.enableDebug - figure(100);clf + figure(02);clf if opt.nZone == 4 for i = 1:2 @@ -1918,7 +1638,7 @@ function plotDynamic(opt, dyncData, iter) end - suptitle('The concentration profile evolution of the Raffinate and Extract ports'); + suptitle('The dynamic trajectories at Raffinate and Extract ports'); elseif opt.nZone == 5 @@ -1967,7 +1687,7 @@ function plotDynamic(opt, dyncData, iter) end - suptitle('The concentration profile evolution of the Raffinate and Extract ports'); + suptitle('The dynamic trajectories at Raffinate and Extract ports'); elseif opt.nZone == 8 @@ -2013,11 +1733,11 @@ function plotDynamic(opt, dyncData, iter) end - suptitle('The concentration profile evolution of the Raffinate and Extract ports'); + suptitle('The dynamic trajectories at Raffinate and Extract ports'); - end + end % if opt.nZone - end + end % if opt.enableDebug end % plotDynamic diff --git a/SMBOptimization.m b/SMBOptimization.m index 0f11164..f3a8ad0 100644 --- a/SMBOptimization.m +++ b/SMBOptimization.m @@ -2,25 +2,25 @@ function SMBOptimization() % ============================================================================= % This is the main function of the optimization of the Simulated Moving Bed unit -% The optimized parameters in this case are -% - columnLength -% - switchTime -% - flowRates_recycle +% The optimized parameters in this case are +% - columnLength +% - switchTime +% - flowRates_recycle % - flowRate_feed % - flowRate_desorbent % - flowRate_extract -% +% % theta = {L_c, t_s, Q_{re}, Q_F, Q_D, Q_E} -% +% % In the FIVE-ZONE, the optimized parameters are -% - columnLength -% - switchTime -% - flowRates_recycle +% - columnLength +% - switchTime +% - flowRates_recycle % - flowRate_feed % - flowRate_desorbent % - flowRate_extract_1 % - flowRate_extract_2 -% +% % theta = {L_c, t_s, Q_{re}, Q_F, Q_D, Q_{E1}, Q_{E2}} % % There are four types of algorithms are integrated into this code, either @@ -29,7 +29,7 @@ function SMBOptimization() % - Differential Evolution (DE) % - Metropolis Adjusted Differential Evolution (MADE) % - Riemann Manifold Metropolis Adjusted Langevin Algorithm (MLA) -% +% % ============================================================================= @@ -39,7 +39,7 @@ function SMBOptimization() 'Markov_Chain_Monte_Carlo',[], 'Deterministic_algorithm_fmincon',[]); % The set of the parameters which are optimized -% params = struct('columnLength',[], 'switch',[], 'recycle',[], 'feed',[], 'desorbent',[], 'extract',[]); % binary scenario +% params = struct('columnLength',[], 'switch',[], 'recycle',[], 'feed',[], 'desorbent',[], 'extract',[]); % binary scenario params = struct('columnLength',[], 'switch',[], 'recycle',[], 'feed',[], 'desorbent',[], 'extract1',[], 'extract2',[]); % ternary scenario [opt,~,~] = getParameters( zeros(1,length(fieldnames(params))) ); @@ -96,8 +96,8 @@ function SMBOptimization() elseif isfield(optimization_method, 'Deterministic_algorithm_fmincon') ... && optimization_method.Deterministic_algorithm_fmincon - - % This is the demonstration case for the binary separation under FOUR-ZONE, + + % This is the demonstration case for the binary separation under FOUR-ZONE, % in which 6 decision variables are optimized. initParams = [0.25, 180, 9.62e-7, 0.98e-7, 1.96e-7, 1.54e-7]; @@ -133,11 +133,11 @@ function SMBOptimization() % ============================================================================= % SMB - The Simulated Moving Bed Chromatography for separation of % target compounds, either binary or ternary. -% +% % Copyright © 2008-2016: Eric von Lieres, Qiaole He -% +% % Forschungszentrum Juelich GmbH, IBG-1, Juelich, Germany. -% +% % All rights reserved. This program and the accompanying materials % are made available under the terms of the GNU Public License v3.0 (or, at % your option, any later version) which accompanies this distribution, and diff --git a/doc/profile_binary.JPG b/doc/profile_binary.JPG index 5fcb4f0..835a5ae 100644 Binary files a/doc/profile_binary.JPG and b/doc/profile_binary.JPG differ diff --git a/doc/profile_cascade.JPG b/doc/profile_cascade.JPG index f1573de..c1a422e 100644 Binary files a/doc/profile_cascade.JPG and b/doc/profile_cascade.JPG differ diff --git a/doc/profile_ternary_5.JPG b/doc/profile_ternary_5.JPG index ca51208..ce1757f 100644 Binary files a/doc/profile_ternary_5.JPG and b/doc/profile_ternary_5.JPG differ diff --git a/doc/profile_ternary_8.JPG b/doc/profile_ternary_8.JPG index 5ab3b2e..d7fc176 100644 Binary files a/doc/profile_ternary_8.JPG and b/doc/profile_ternary_8.JPG differ diff --git a/examples/Forward/getParameters_binary_case3.m b/examples/Forward/getParameters_binary_case3.m new file mode 100644 index 0000000..267b412 --- /dev/null +++ b/examples/Forward/getParameters_binary_case3.m @@ -0,0 +1,121 @@ +function [opt, interstVelocity, Feed] = getParameters(varargin) +% Case 1a, a 4-zone eight-column case for binary separation +% ============================================================================= +% This is the function to input all the necessary data for simulation +% +% Returns: +% 1. opt stands for options, which involves the parameter settings +% for the algorithm, the binding isotherm, and the model equations +% +% 2. interstVelocity is calculated from flowrate of each column and inlet. +% interstitial_velocity = flow_rate / (across_area * porosity_Column) +% +% 3. Feed initializes the injection concentration +% ============================================================================= + + +% The parameter setting for simulator + opt.tolIter = 1e-4; + opt.nMaxIter = 1000; + opt.nThreads = 8; + opt.nCellsColumn = 40; + opt.nCellsParticle = 1; + opt.ABSTOL = 1e-10; + opt.INIT_STEP_SIZE = 1e-14; + opt.MAX_STEPS = 5e6; + +% The parameter setting for the SMB + opt.switch = 180; + opt.timePoints = 1000; + opt.Purity_extract_limit = 0.99; + opt.Purity_raffinate_limit = 0.99; + opt.Penalty_factor = 10; + + opt.enableDebug = true; + opt.nZone = 4; % 4-zone for binary separation, 5-zone for ternary separation + opt.nColumn = 8; + opt.structID = [2 2 2 2]; % the column configuration which is used for structure optimization + +% Binding: Linear Binding isotherm + opt.BindingModel = 'MultiComponentLangmuirBinding'; + opt.nComponents = 2; + opt.KA = [5.72, 7.70]; % [comp_A, comp_B], A for raffinate, B for extract + opt.KD = [1, 1]; + opt.QMAX = [1.0, 1.0]; + opt.comp_raf_ID = 1; % the target component withdrawn from the raffinate ports + opt.comp_ext_ID = 2; % the target component withdrawn from the extract ports + +% Transport + opt.dispersionColumn = ones(1,opt.nZone) .* 3.30e-26; %D_{ax} + opt.filmDiffusion = [1e-5 1e-5]; % K_f + opt.diffusionParticle = [1.6e4 1.6e4]; % D_p + opt.diffusionParticleSurface = [0.0 0.0]; + +% Geometry + opt.columnLength = 0.25; % m + opt.columnDiameter = 0.02; % m + opt.particleRadius = 0.0005; % m % user-defined one in this case + opt.porosityColumn = 0.83; + opt.porosityParticle = 0.000001; % e_p very small to ensure e_t = e_c + +% Parameter units transformation +% The flow rate of Zone I was defined as the recycle flow rate + crossArea = pi * (opt.columnDiameter/2)^2; % m^2 + flowRate.recycle = 9.62e-7; % m^3/s + flowRate.feed = 0.98e-7; % m^3/s + flowRate.raffinate = 1.40e-7; % m^3/s + flowRate.desorbent = 1.96e-7; % m^3/s + flowRate.extract = 1.54e-7; % m^3/s + opt.flowRate_extract = flowRate.extract; + opt.flowRate_raffinate = flowRate.raffinate; + +% Interstitial velocity = flow_rate / (across_area * opt.porosityColumn) + interstVelocity.recycle = flowRate.recycle / (crossArea*opt.porosityColumn); % m/s + interstVelocity.feed = flowRate.feed / (crossArea*opt.porosityColumn); % m/s + interstVelocity.raffinate = flowRate.raffinate / (crossArea*opt.porosityColumn); % m/s + interstVelocity.desorbent = flowRate.desorbent / (crossArea*opt.porosityColumn); % m/s + interstVelocity.extract = flowRate.extract / (crossArea*opt.porosityColumn); % m/s + + concentrationFeed = [550, 550]; % g/cm^3 [concentration_compA, concentration_compB] + opt.molMass = [1000, 1000]; + opt.yLim = max(concentrationFeed ./ opt.molMass); + +% Feed concentration setup + Feed.time = linspace(0, opt.switch, opt.timePoints); + Feed.concentration = zeros(length(Feed.time), opt.nComponents); + + for i = 1:opt.nComponents + Feed.concentration(1:end,i) = (concentrationFeed(i) / opt.molMass(i)); + end + +% ----------------------------------------------------------------------------- +% Capable of placing a CSTR or DPFR apparatues before and after the calculated column + +% Continuous Stirred Tank Reactor + opt.enable_CSTR = false; + opt.CSTR_length = 0.01; + +% Dispersive Plug Flow Reactor + opt.enable_DPFR = false; + + opt.DPFR_length = 0.0016; + opt.DPFR_nCells = 50; + + opt.DPFR_velocity = 0.00315; + opt.DPFR_dispersion = 2.5e-30; + + +end +% ============================================================================= +% SMB - The Simulated Moving Bed Chromatography for separation of +% target compounds, either binary or ternary. +% +% Copyright © 2008-2016: Eric von Lieres, Qiaole He +% +% Forschungszentrum Juelich GmbH, IBG-1, Juelich, Germany. +% +% All rights reserved. This program and the accompanying materials +% are made available under the terms of the GNU Public License v3.0 (or, at +% your option, any later version) which accompanies this distribution, and +% is available at http://www.gnu.org/licenses/gpl.html +% ============================================================================= diff --git a/gnuplot/Makefile b/gnuplot/Makefile new file mode 100644 index 0000000..ee1d6be --- /dev/null +++ b/gnuplot/Makefile @@ -0,0 +1,16 @@ +# gnuplot Makefile + +FILE_GP = *.gp + +all: plots pdf clean + +plots: + gnuplot $(FILE_GP) + +pdf: + pdflatex -interaction=batchmode trajectory_raffinate.tex + pdflatex -interaction=batchmode trajectory_extract.tex + pdflatex -interaction=batchmode chromatogram.tex + +clean: + rm *.aux *.log *-inc.eps *-inc-eps-converted-to.pdf *.tex diff --git a/gnuplot/chromatogram.dat b/gnuplot/chromatogram.dat index eaeb3dd..55d9b2c 100644 --- a/gnuplot/chromatogram.dat +++ b/gnuplot/chromatogram.dat @@ -1,8000 +1,320 @@ - 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3.0369687e-05 2.0808404e-07 + 2.8304841e-05 2.1424520e-07 + 2.6399352e-05 2.2086929e-07 + 2.4645655e-05 2.2798347e-07 + 2.3036014e-05 2.3562008e-07 + 2.1562177e-05 2.4381819e-07 + 2.0215424e-05 2.5262452e-07 + 1.8986726e-05 2.6209429e-07 + 1.7866915e-05 2.7229226e-07 + 1.6846849e-05 2.8329390e-07 + 1.5917586e-05 2.9518686e-07 + 1.5070509e-05 3.0807294e-07 + 1.4297455e-05 3.2207018e-07 + 1.3590808e-05 3.3731614e-07 + 1.2943567e-05 3.5397205e-07 + 1.2349365e-05 3.7222826e-07 + 1.1802471e-05 3.9231182e-07 + 1.1297798e-05 4.1449687e-07 + 1.0830866e-05 4.3911867e-07 + 1.0397747e-05 4.6659221e-07 + 9.9949967e-06 4.9743646e-07 + 9.6196177e-06 5.3230488e-07 + 9.2690128e-06 5.7202248e-07 + 8.9409215e-06 6.1762889e-07 + 8.6333578e-06 6.7042591e-07 + 8.3445743e-06 7.3202705e-07 + 8.0730408e-06 8.0440530e-07 + 7.8174182e-06 8.8993515e-07 + 7.5765295e-06 9.9142358e-07 + 7.3493416e-06 1.1121312e-06 + 7.1349672e-06 1.2557660e-06 + 6.9326414e-06 1.4265375e-06 + 6.7418064e-06 1.6289603e-06 + 6.5614946e-06 1.8691918e-06 + 6.3920734e-06 2.1516483e-06 6.2206289e-06 2.5069025e-06 diff --git a/gnuplot/chromatogram.gp b/gnuplot/chromatogram.gp new file mode 100644 index 0000000..3edc3ed --- /dev/null +++ b/gnuplot/chromatogram.gp @@ -0,0 +1,59 @@ +#!/usr/bin/gnuplot -persist + +#------------------------------------------------------------------------------ +# header + +set terminal epslatex color solid standalone 'ptm' 14 \ + header '\usepackage{xcolor, amsmath}' + +set style line 1 lt 1 lc rgb "black" lw 3 +set style line 2 lt 2 lc rgb "red" lw 3 +set style line 3 lt 5 lc rgb "dark-blue" lw 6 +set style line 4 lt 2 lc rgb "orange" lw 6 +set style line 5 lt 3 lc rgb "dark-green" lw 3 +set style line 6 lt 3 lc rgb "yellow" lw 3 + +set style line 10 lt 1 lc rgb "black" lw 6 + +set style line 11 lt 1 pt 5 lc rgb "black" lw 4.5 +set style line 12 lt 2 pt 7 lc rgb "red" lw 4.5 +set style line 13 lt 8 pt 9 lc rgb "dark-blue" lw 4.5 +set style line 14 lt 8 pt 13 lc rgb "dark-orange" lw 4.5 + + +set pointsize 2 +set size 1,0.75 +set origin 0,0 +set size ratio 0.55 +set lmargin 6.5 +set rmargin 1.3 +set tmargin 1.5 +set bmargin 1.5 +#------------------------------------------------------------------------------ + + +set output "chromatogram.tex" + +set macros +set format y "$%2.1t$" + +set xrange [0:320] +set yrange [0:0.003] + +set xtics 40 +set xtics ("" 0, "Zone I" 40, "" 80, "II" 120, "" 160, "III" 200, "" 240, "IV" 280, "" 320) + +set ytics 0.001 + +set grid + +set ylabel "Concentration [mol]" offset 1.5 + +set key nobox left +set key width -2.8 + +plot "chromatogram.dat" using 1 with lines ls 2 lw 3.5 title '$c_1(\tau, z)$', \ + "chromatogram.dat" using 2 with lines ls 5 lw 3.5 title '$c_2(\tau, z)$' + +set output + diff --git a/gnuplot/chromatogram.pdf b/gnuplot/chromatogram.pdf new file mode 100644 index 0000000..5d30fa1 Binary files /dev/null and b/gnuplot/chromatogram.pdf differ diff --git a/gnuplot/trajectory.dat b/gnuplot/trajectory.dat index f9d6381..1820669 100644 --- a/gnuplot/trajectory.dat +++ b/gnuplot/trajectory.dat @@ -194,7 +194,7 @@ 2.4445728e-13 7.6080513e-16 0.0000000e+00 0.0000000e+00 2.5862541e-13 8.0489991e-16 0.0000000e+00 0.0000000e+00 2.7279354e-13 8.4899469e-16 0.0000000e+00 0.0000000e+00 - 2.8696167e-13 8.9308946e-16 0.0000000e+00 0.0000000e+00 + 2.8696167e-13 8.9308947e-16 0.0000000e+00 0.0000000e+00 3.0112980e-13 9.3718424e-16 0.0000000e+00 0.0000000e+00 3.1529792e-13 9.8127902e-16 0.0000000e+00 0.0000000e+00 3.2946605e-13 1.0253738e-15 0.0000000e+00 0.0000000e+00 @@ -311,7 +311,7 @@ 1.9021284e-12 5.9198940e-15 0.0000000e+00 0.0000000e+00 1.9162965e-12 5.9639888e-15 0.0000000e+00 0.0000000e+00 1.9304646e-12 6.0080836e-15 0.0000000e+00 0.0000000e+00 - 1.9446327e-12 6.0521783e-15 0.0000000e+00 0.0000000e+00 + 1.9446327e-12 6.0521784e-15 0.0000000e+00 0.0000000e+00 1.9588009e-12 6.0962731e-15 0.0000000e+00 0.0000000e+00 1.9729690e-12 6.1403679e-15 0.0000000e+00 0.0000000e+00 1.9871371e-12 6.1844627e-15 0.0000000e+00 0.0000000e+00 @@ -366,7 +366,7 @@ 2.7460429e-12 6.6864612e-15 0.0000000e+00 0.0000000e+00 2.7649983e-12 6.6077672e-15 0.0000000e+00 0.0000000e+00 2.7839537e-12 6.5290732e-15 0.0000000e+00 0.0000000e+00 - 2.8029091e-12 6.4503793e-15 0.0000000e+00 0.0000000e+00 + 2.8029091e-12 6.4503792e-15 0.0000000e+00 0.0000000e+00 2.8218646e-12 6.3716853e-15 0.0000000e+00 0.0000000e+00 2.8408200e-12 6.2929913e-15 0.0000000e+00 0.0000000e+00 2.8597754e-12 6.2142973e-15 0.0000000e+00 0.0000000e+00 @@ -412,7 +412,7 @@ 3.6363965e-12 4.3136896e-15 0.0000000e+00 0.0000000e+00 3.6576096e-12 4.3292260e-15 0.0000000e+00 0.0000000e+00 3.6788226e-12 4.3447623e-15 0.0000000e+00 0.0000000e+00 - 3.7000356e-12 4.3602987e-15 0.0000000e+00 0.0000000e+00 + 3.7000356e-12 4.3602986e-15 0.0000000e+00 0.0000000e+00 3.7212486e-12 4.3758350e-15 0.0000000e+00 0.0000000e+00 3.7434218e-12 4.3961167e-15 0.0000000e+00 0.0000000e+00 3.7658346e-12 4.4175832e-15 0.0000000e+00 0.0000000e+00 @@ -426,7 +426,7 @@ 3.9460259e-12 4.5919762e-15 0.0000000e+00 0.0000000e+00 3.9694083e-12 4.6163470e-15 0.0000000e+00 0.0000000e+00 3.9927907e-12 4.6407178e-15 0.0000000e+00 0.0000000e+00 - 4.0161731e-12 4.6650887e-15 0.0000000e+00 0.0000000e+00 + 4.0161731e-12 4.6650886e-15 0.0000000e+00 0.0000000e+00 4.0395556e-12 4.6894595e-15 0.0000000e+00 0.0000000e+00 4.0629380e-12 4.7138303e-15 0.0000000e+00 0.0000000e+00 4.0863204e-12 4.7382011e-15 0.0000000e+00 0.0000000e+00 @@ -437,7 +437,7 @@ 4.2072055e-12 4.8702569e-15 0.0000000e+00 0.0000000e+00 4.2314263e-12 4.8967806e-15 0.0000000e+00 0.0000000e+00 4.2561607e-12 4.9245643e-15 0.0000000e+00 0.0000000e+00 - 4.2811085e-12 4.9528716e-15 0.0000000e+00 0.0000000e+00 + 4.2811085e-12 4.9528715e-15 0.0000000e+00 0.0000000e+00 4.3060563e-12 4.9811788e-15 0.0000000e+00 0.0000000e+00 4.3310040e-12 5.0094860e-15 0.0000000e+00 0.0000000e+00 4.3559518e-12 5.0377932e-15 0.0000000e+00 0.0000000e+00 @@ -468,7 +468,7 @@ 5.0321850e-12 5.8716049e-15 0.0000000e+00 0.0000000e+00 5.0611309e-12 5.9094664e-15 0.0000000e+00 0.0000000e+00 5.0904539e-12 5.9482161e-15 0.0000000e+00 0.0000000e+00 - 5.1197769e-12 5.9869659e-15 0.0000000e+00 0.0000000e+00 + 5.1197769e-12 5.9869658e-15 0.0000000e+00 0.0000000e+00 5.1493525e-12 6.0263091e-15 0.0000000e+00 0.0000000e+00 5.1790337e-12 6.0659004e-15 0.0000000e+00 0.0000000e+00 5.2089337e-12 6.1060046e-15 0.0000000e+00 0.0000000e+00 @@ -501,7 +501,7 @@ 6.0801767e-12 7.3368517e-15 0.0000000e+00 0.0000000e+00 6.1150849e-12 7.3884706e-15 0.0000000e+00 0.0000000e+00 6.1501956e-12 7.4405453e-15 0.0000000e+00 0.0000000e+00 - 6.1855094e-12 7.4930764e-15 0.0000000e+00 0.0000000e+00 + 6.1855094e-12 7.4930763e-15 0.0000000e+00 0.0000000e+00 6.2210273e-12 7.5460657e-15 0.0000000e+00 0.0000000e+00 6.2567505e-12 7.5995150e-15 0.0000000e+00 0.0000000e+00 6.2926801e-12 7.6534262e-15 0.0000000e+00 0.0000000e+00 @@ -1147,7 +1147,7 @@ 1.7305296e-11 3.9290588e-15 -5.2449693e-102 -2.7630913e-103 1.7414222e-11 3.9523106e-15 -5.3352021e-102 -2.8106267e-103 1.7523893e-11 3.9758091e-15 -5.4254350e-102 -2.8581621e-103 - 1.7634355e-11 3.9995580e-15 -5.5156679e-102 -2.9056975e-103 + 1.7634355e-11 3.9995581e-15 -5.5156679e-102 -2.9056975e-103 1.7745585e-11 4.0235554e-15 -5.6059008e-102 -2.9532329e-103 1.7857586e-11 4.0478016e-15 -5.6961337e-102 -3.0007683e-103 1.7970366e-11 4.0722971e-15 -5.7863665e-102 -3.0483037e-103 @@ -2044,14 +2044,14 @@ 3.3965053e-11 2.7518385e-15 1.1015349e-16 -1.4794156e-16 3.4220825e-11 2.7673453e-15 8.2921521e-17 -1.6147050e-16 3.4479672e-11 2.7828486e-15 4.1377477e-17 -1.5484314e-16 - 3.4741641e-11 2.7983475e-15 -1.6656719e-19 -1.4821578e-16 + 3.4741641e-11 2.7983475e-15 -1.6656720e-19 -1.4821578e-16 3.5006781e-11 2.8138412e-15 -4.1710611e-17 -1.4158842e-16 3.5275144e-11 2.8293286e-15 -8.3254655e-17 -1.3496106e-16 3.5546781e-11 2.8448089e-15 -1.2479870e-16 -1.2833370e-16 3.5821743e-11 2.8602813e-15 -1.6634274e-16 -1.2170634e-16 3.6100086e-11 2.8757451e-15 -2.0788679e-16 -1.1507898e-16 3.6381862e-11 2.8911993e-15 -2.4943083e-16 -1.0845162e-16 - 3.6667134e-11 2.9066431e-15 -2.9097487e-16 -1.0182426e-16 + 3.6667134e-11 2.9066432e-15 -2.9097487e-16 -1.0182426e-16 3.6955958e-11 2.9220759e-15 -3.3251892e-16 -9.5196904e-17 3.7248392e-11 2.9374970e-15 -3.7406296e-16 -8.8569544e-17 3.7544498e-11 2.9529056e-15 -4.1560701e-16 -8.1942184e-17 @@ -2091,7 +2091,7 @@ 5.0343997e-11 3.4660089e-15 -1.6937015e-15 7.5975718e-17 5.0820762e-11 3.4807251e-15 -1.6720575e-15 5.0909915e-17 5.1304713e-11 3.4954197e-15 -1.6504134e-15 2.5844112e-17 - 5.1795940e-11 3.5100922e-15 -1.6287694e-15 7.7830892e-19 + 5.1795940e-11 3.5100922e-15 -1.6287694e-15 7.7830894e-19 5.2294584e-11 3.5247428e-15 -1.6071254e-15 -2.4287494e-17 5.2800791e-11 3.5393717e-15 -1.5854813e-15 -4.9353297e-17 5.3314707e-11 3.5539791e-15 -1.5638373e-15 -7.4419100e-17 @@ -2166,7 +2166,7 @@ 1.2143336e-10 4.5361432e-15 -7.0398569e-17 -1.8039595e-15 1.2320925e-10 4.5506002e-15 -4.8754530e-17 -1.8290253e-15 1.2502127e-10 4.5650856e-15 -2.7110491e-17 -1.8540911e-15 - 1.2687025e-10 4.5796007e-15 -5.4664516e-18 -1.8791569e-15 + 1.2687025e-10 4.5796007e-15 -5.4664517e-18 -1.8791569e-15 1.2875707e-10 4.5941465e-15 1.6177588e-17 -1.9042227e-15 1.3068264e-10 4.6087241e-15 3.7821627e-17 -1.9292885e-15 1.3264796e-10 4.6233346e-15 5.9465666e-17 -1.9543543e-15 @@ -2451,7 +2451,7 @@ 5.4292672e-08 4.9103128e-14 5.1479606e-15 -3.6175531e-16 5.5500082e-08 5.0337350e-14 5.1818783e-15 -3.4475201e-16 5.6732687e-08 5.1609091e-14 5.2157960e-15 -3.2774872e-16 - 5.7991124e-08 5.2921885e-14 5.2497136e-15 -3.1074543e-16 + 5.7991124e-08 5.2921885e-14 5.2497136e-15 -3.1074542e-16 5.9275889e-08 5.4277084e-14 5.2836313e-15 -2.9374213e-16 6.0587365e-08 5.5674244e-14 5.3175489e-15 -2.7673884e-16 6.1926054e-08 5.7114640e-14 5.3514666e-15 -2.5973554e-16 @@ -2466,7 +2466,7 @@ 7.5285887e-08 7.2251449e-14 5.6567255e-15 -1.0670590e-16 7.6926173e-08 7.4202018e-14 5.6906432e-15 -8.9702609e-17 7.8599750e-08 7.6212176e-14 5.7245608e-15 -7.2699315e-17 - 8.0307221e-08 7.8283634e-14 5.7584785e-15 -5.5696022e-17 + 8.0307221e-08 7.8283634e-14 5.7584785e-15 -5.5696021e-17 8.2049198e-08 8.0418138e-14 5.7923962e-15 -3.8692728e-17 8.3826304e-08 8.2617479e-14 5.8263138e-15 -2.1689434e-17 8.5639381e-08 8.4888911e-14 5.8602315e-15 -4.6861408e-18 @@ -2879,7 +2879,7 @@ 2.9951350e-05 1.8523634e-09 3.3177182e-14 2.2502954e-16 3.0217175e-05 1.8878136e-09 3.3288307e-14 2.0380424e-16 3.0484812e-05 1.9239014e-09 3.3399431e-14 1.8257894e-16 - 3.0754269e-05 1.9606378e-09 3.3510556e-14 1.6135365e-16 + 3.0754269e-05 1.9606378e-09 3.3510556e-14 1.6135364e-16 3.1025553e-05 1.9980336e-09 3.3621680e-14 1.4012835e-16 3.1298673e-05 2.0360998e-09 3.3732805e-14 1.1890305e-16 3.1573636e-05 2.0748476e-09 3.3843929e-14 9.7677747e-17 @@ -2887,7 +2887,7 @@ 3.2129122e-05 2.1544340e-09 3.4066179e-14 5.5227149e-17 3.2409662e-05 2.1952957e-09 3.4177303e-14 3.4001849e-17 3.2692077e-05 2.2368856e-09 3.4288428e-14 1.2776550e-17 - 3.2976373e-05 2.2792163e-09 3.4399552e-14 -8.4487492e-18 + 3.2976373e-05 2.2792163e-09 3.4399552e-14 -8.4487493e-18 3.3262560e-05 2.3223014e-09 3.4510677e-14 -2.9674049e-17 3.3550646e-05 2.3661522e-09 3.4621801e-14 -5.0899348e-17 3.3840637e-05 2.4107814e-09 3.4732926e-14 -7.2124647e-17 @@ -3021,7 +3021,7 @@ 5.8811059e-10 1.0262698e-15 1.3414496e-09 8.3137505e-07 5.9987427e-10 1.0334474e-15 1.3161501e-09 8.2136683e-07 6.1191333e-10 1.0406687e-15 1.2912374e-09 8.1145109e-07 - 6.2423366e-10 1.0479333e-15 1.2667173e-09 8.0162589e-07 + 6.2423366e-10 1.0479334e-15 1.2667173e-09 8.0162589e-07 6.3684133e-10 1.0552410e-15 1.2425898e-09 7.9189122e-07 6.4974256e-10 1.0625913e-15 1.2188550e-09 7.8224709e-07 6.6294375e-10 1.0699839e-15 1.1954835e-09 7.7269402e-07 @@ -3051,7 +3051,7 @@ 1.0897692e-09 1.2596781e-15 7.3918598e-10 5.7030124e-07 1.1131246e-09 1.2680880e-15 7.2418048e-10 5.6295503e-07 1.1370184e-09 1.2765391e-15 7.0948503e-10 5.5569477e-07 - 1.1614631e-09 1.2850315e-15 6.9509964e-10 5.4852048e-07 + 1.1614631e-09 1.2850315e-15 6.9509963e-10 5.4852048e-07 1.1864714e-09 1.2935655e-15 6.8088294e-10 5.4141445e-07 1.2120564e-09 1.3021412e-15 6.6690359e-10 5.3438527e-07 1.2382313e-09 1.3107591e-15 6.5319694e-10 5.2743738e-07 @@ -3108,7 +3108,7 @@ 3.7907604e-09 1.8208428e-15 2.2358020e-10 2.6537688e-07 3.8762468e-09 1.8327450e-15 2.1894249e-10 2.6175089e-07 3.9636857e-09 1.8447520e-15 2.1440256e-10 2.5817215e-07 - 4.0531218e-09 1.8568667e-15 2.0995783e-10 2.5464005e-07 + 4.0531218e-09 1.8568667e-15 2.0995784e-10 2.5464005e-07 4.1445988e-09 1.8690917e-15 2.0560574e-10 2.5115396e-07 4.2381621e-09 1.8814301e-15 2.0134369e-10 2.4771328e-07 4.3338579e-09 1.8938847e-15 1.9716911e-10 2.4431741e-07 @@ -3117,7 +3117,7 @@ 4.6342180e-09 1.9319773e-15 1.8514442e-10 2.3439243e-07 4.7389269e-09 1.9449289e-15 1.8129394e-10 2.3116962e-07 4.8460155e-09 1.9580134e-15 1.7751804e-10 2.2798854e-07 - 4.9555358e-09 1.9712345e-15 1.7381414e-10 2.2484859e-07 + 4.9555358e-09 1.9712345e-15 1.7381415e-10 2.2484859e-07 5.0675412e-09 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3.1992136e-06 9.2947570e-11 1.8981183e-04 + 2.0971084e-03 3.1992136e-06 9.2947571e-11 1.8981183e-04 2.0974857e-03 3.2235370e-06 9.2496476e-11 1.8861005e-04 2.0978615e-03 3.2480089e-06 9.2056101e-11 1.8741426e-04 2.0982360e-03 3.2726297e-06 9.1626032e-11 1.8622447e-04 @@ -14965,10 +14965,10 @@ 2.1153979e-03 4.7098089e-06 7.9666674e-11 1.3403407e-04 2.1157133e-03 4.7430171e-06 7.9560189e-11 1.3312893e-04 2.1160278e-03 4.7764146e-06 7.9457205e-11 1.3222893e-04 - 2.1163413e-03 4.8100023e-06 7.9357650e-11 1.3133404e-04 + 2.1163413e-03 4.8100023e-06 7.9357651e-11 1.3133404e-04 2.1166539e-03 4.8437810e-06 7.9261458e-11 1.3044424e-04 2.1169655e-03 4.8777517e-06 7.9168560e-11 1.2955952e-04 - 2.1172761e-03 4.9119153e-06 7.9078893e-11 1.2867986e-04 + 2.1172761e-03 4.9119153e-06 7.9078894e-11 1.2867986e-04 2.1175858e-03 4.9462726e-06 7.8992394e-11 1.2780525e-04 2.1178946e-03 4.9808244e-06 7.8909001e-11 1.2693565e-04 2.1182025e-03 5.0155719e-06 7.8828654e-11 1.2607106e-04 @@ -14995,28 +14995,28 @@ 2.1244650e-03 5.7920700e-06 7.7713693e-11 1.0903697e-04 2.1247540e-03 5.8313551e-06 7.7683517e-11 1.0827767e-04 2.1250423e-03 5.8708576e-06 7.7655125e-11 1.0752293e-04 - 2.1253297e-03 5.9105785e-06 7.7628490e-11 1.0677273e-04 + 2.1253297e-03 5.9105785e-06 7.7628489e-11 1.0677273e-04 2.1256164e-03 5.9505189e-06 7.7603583e-11 1.0602707e-04 2.1259023e-03 5.9906797e-06 7.7580381e-11 1.0528591e-04 - 3.2210058e-04 5.4543946e-12 1.9226472e-05 1.8665875e-03 - 3.2394861e-04 5.5769138e-12 1.9096543e-05 1.8662308e-03 - 3.2578691e-04 5.7011104e-12 1.8968720e-05 1.8658804e-03 - 3.2762864e-04 5.8274038e-12 1.8841861e-05 1.8655331e-03 - 3.2948014e-04 5.9561311e-12 1.8715428e-05 1.8651870e-03 - 3.3134438e-04 6.0875557e-12 1.8589176e-05 1.8648407e-03 - 3.3322269e-04 6.2218821e-12 1.8463009e-05 1.8644936e-03 - 3.3511558e-04 6.3592710e-12 1.8336902e-05 1.8641449e-03 - 3.3702315e-04 6.4998517e-12 1.8210864e-05 1.8637945e-03 - 3.3894533e-04 6.6437322e-12 1.8084919e-05 1.8634422e-03 - 3.4088194e-04 6.7910061e-12 1.7959098e-05 1.8630877e-03 - 3.4283279e-04 6.9417581e-12 1.7833434e-05 1.8627311e-03 - 3.4479766e-04 7.0960675e-12 1.7707958e-05 1.8623724e-03 - 3.4677632e-04 7.2540114e-12 1.7582702e-05 1.8620114e-03 - 3.4876857e-04 7.4156645e-12 1.7457696e-05 1.8616483e-03 + 3.2210058e-04 5.4543941e-12 1.9226472e-05 1.8665875e-03 + 3.2394861e-04 5.5769135e-12 1.9096543e-05 1.8662308e-03 + 3.2578691e-04 5.7011102e-12 1.8968720e-05 1.8658804e-03 + 3.2762864e-04 5.8274037e-12 1.8841861e-05 1.8655331e-03 + 3.2948014e-04 5.9561309e-12 1.8715428e-05 1.8651870e-03 + 3.3134438e-04 6.0875555e-12 1.8589176e-05 1.8648407e-03 + 3.3322269e-04 6.2218820e-12 1.8463009e-05 1.8644936e-03 + 3.3511558e-04 6.3592709e-12 1.8336902e-05 1.8641449e-03 + 3.3702315e-04 6.4998516e-12 1.8210864e-05 1.8637945e-03 + 3.3894533e-04 6.6437321e-12 1.8084919e-05 1.8634422e-03 + 3.4088194e-04 6.7910060e-12 1.7959098e-05 1.8630877e-03 + 3.4283279e-04 6.9417580e-12 1.7833434e-05 1.8627311e-03 + 3.4479766e-04 7.0960674e-12 1.7707958e-05 1.8623724e-03 + 3.4677632e-04 7.2540113e-12 1.7582702e-05 1.8620114e-03 + 3.4876857e-04 7.4156644e-12 1.7457696e-05 1.8616483e-03 3.5077419e-04 7.5811014e-12 1.7332967e-05 1.8612830e-03 - 3.5279297e-04 7.7503978e-12 1.7208541e-05 1.8609156e-03 + 3.5279297e-04 7.7503977e-12 1.7208541e-05 1.8609156e-03 3.5482473e-04 7.9236314e-12 1.7084443e-05 1.8605460e-03 - 3.5686928e-04 8.1008795e-12 1.6960696e-05 1.8601743e-03 + 3.5686928e-04 8.1008794e-12 1.6960696e-05 1.8601743e-03 3.5892644e-04 8.2822215e-12 1.6837322e-05 1.8598005e-03 3.6099602e-04 8.4677384e-12 1.6714340e-05 1.8594246e-03 3.6307785e-04 8.6575089e-12 1.6591769e-05 1.8590466e-03 @@ -15049,7 +15049,7 @@ 4.2346774e-04 1.5747737e-11 1.3478493e-05 1.8480952e-03 4.2584690e-04 1.6098732e-11 1.3371293e-05 1.8476625e-03 4.2823560e-04 1.6457333e-11 1.3264699e-05 1.8472280e-03 - 4.3063377e-04 1.6823694e-11 1.3158714e-05 1.8467914e-03 + 4.3063377e-04 1.6823695e-11 1.3158714e-05 1.8467914e-03 4.3304136e-04 1.7197975e-11 1.3053338e-05 1.8463530e-03 4.3545834e-04 1.7580338e-11 1.2948570e-05 1.8459126e-03 4.3788464e-04 1.7970944e-11 1.2844412e-05 1.8454702e-03 @@ -16864,7 +16864,7 @@ 2.1641588e-03 2.7594561e-06 2.2952097e-10 3.6316441e-04 2.1644589e-03 2.7813877e-06 2.2756687e-10 3.6120245e-04 2.1647576e-03 2.8034576e-06 2.2565604e-10 3.5924782e-04 - 2.1650549e-03 2.8256665e-06 2.2378766e-10 3.5730052e-04 + 2.1650549e-03 2.8256665e-06 2.2378765e-10 3.5730052e-04 2.1653508e-03 2.8480150e-06 2.2196090e-10 3.5536054e-04 2.1656454e-03 2.8705037e-06 2.2017498e-10 3.5342788e-04 2.1659386e-03 2.8931333e-06 2.1842910e-10 3.5150256e-04 @@ -16998,14 +16998,14 @@ 2.1951786e-03 7.2027954e-06 1.6107979e-10 1.6332751e-04 2.1953601e-03 7.2497320e-06 1.6121544e-10 1.6227739e-04 2.1955411e-03 7.2969139e-06 1.6135429e-10 1.6123303e-04 - 4.3269037e-04 8.4882063e-12 2.4685351e-05 1.9491063e-03 - 4.3490049e-04 8.6701425e-12 2.4524401e-05 1.9488923e-03 - 4.3709764e-04 8.8541888e-12 2.4366001e-05 1.9486820e-03 - 4.3929757e-04 9.0411495e-12 2.4208740e-05 1.9484734e-03 - 4.4150786e-04 9.2316112e-12 2.4051951e-05 1.9482655e-03 - 4.4373204e-04 9.4260039e-12 2.3895334e-05 1.9480574e-03 - 4.4597170e-04 9.6246468e-12 2.3738769e-05 1.9478487e-03 - 4.4822740e-04 9.8277832e-12 2.3582225e-05 1.9476390e-03 + 4.3269037e-04 8.4882061e-12 2.4685351e-05 1.9491063e-03 + 4.3490049e-04 8.6701424e-12 2.4524401e-05 1.9488923e-03 + 4.3709764e-04 8.8541887e-12 2.4366001e-05 1.9486820e-03 + 4.3929757e-04 9.0411494e-12 2.4208740e-05 1.9484734e-03 + 4.4150786e-04 9.2316111e-12 2.4051951e-05 1.9482655e-03 + 4.4373204e-04 9.4260038e-12 2.3895334e-05 1.9480574e-03 + 4.4597170e-04 9.6246467e-12 2.3738769e-05 1.9478487e-03 + 4.4822740e-04 9.8277831e-12 2.3582225e-05 1.9476390e-03 4.5049925e-04 1.0035604e-11 2.3425713e-05 1.9474282e-03 4.5278713e-04 1.0248268e-11 2.3269264e-05 1.9472160e-03 4.5509082e-04 1.0465909e-11 2.3112916e-05 1.9470025e-03 @@ -17019,7 +17019,7 @@ 4.7405651e-04 1.2399901e-11 2.1870383e-05 1.9452442e-03 4.7649028e-04 1.2667402e-11 2.1716606e-05 1.9450181e-03 4.7893725e-04 1.2941001e-11 2.1563265e-05 1.9447907e-03 - 4.8139719e-04 1.3220811e-11 2.1410384e-05 1.9445618e-03 + 4.8139719e-04 1.3220810e-11 2.1410384e-05 1.9445618e-03 4.8386992e-04 1.3506962e-11 2.1257986e-05 1.9443317e-03 4.8635522e-04 1.3799568e-11 2.1106089e-05 1.9441001e-03 4.8885290e-04 1.4098759e-11 2.0954714e-05 1.9438672e-03 @@ -19592,7 +19592,7 @@ 2.1162120e-03 2.5457699e-07 2.7867228e-08 1.3208854e-03 2.1171445e-03 2.5759107e-07 2.7411361e-08 1.3178905e-03 2.1180715e-03 2.6063660e-07 2.6962708e-08 1.3148906e-03 - 2.1189930e-03 2.6371387e-07 2.6521162e-08 1.3118856e-03 + 2.1189930e-03 2.6371387e-07 2.6521161e-08 1.3118856e-03 2.1199091e-03 2.6682315e-07 2.6086617e-08 1.3088756e-03 2.1208196e-03 2.6996472e-07 2.5658971e-08 1.3058608e-03 2.1217248e-03 2.7313885e-07 2.5238119e-08 1.3028410e-03 @@ -20054,7 +20054,7 @@ 7.2792840e-04 4.5805039e-11 2.2409074e-05 2.0082147e-03 7.3106592e-04 4.6633570e-11 2.2239835e-05 2.0080735e-03 7.3421146e-04 4.7479944e-11 2.2071470e-05 2.0079315e-03 - 7.3736493e-04 4.8344510e-11 2.1903980e-05 2.0077886e-03 + 7.3736493e-04 4.8344511e-11 2.1903980e-05 2.0077886e-03 7.4052627e-04 4.9227623e-11 2.1737368e-05 2.0076448e-03 7.4369540e-04 5.0129642e-11 2.1571633e-05 2.0075002e-03 7.4687222e-04 5.1050950e-11 2.1406776e-05 2.0073546e-03 @@ -20069,7 +20069,7 @@ 7.7579785e-04 6.0275013e-11 1.9962641e-05 2.0060042e-03 7.7904764e-04 6.1411091e-11 1.9806576e-05 2.0058495e-03 7.8230434e-04 6.2571012e-11 1.9651387e-05 2.0056938e-03 - 7.8556789e-04 6.3755235e-11 1.9497075e-05 2.0055372e-03 + 7.8556789e-04 6.3755236e-11 1.9497075e-05 2.0055372e-03 7.8883821e-04 6.4964234e-11 1.9343638e-05 2.0053796e-03 7.9211525e-04 6.6198486e-11 1.9191075e-05 2.0052210e-03 7.9539894e-04 6.7458479e-11 1.9039385e-05 2.0050614e-03 @@ -21012,7 +21012,7 @@ 6.4640665e-04 3.7414698e-11 3.2474829e-05 2.0269754e-03 6.4915714e-04 3.7741068e-11 3.2264097e-05 2.0268871e-03 6.5192311e-04 3.8076151e-11 3.2053568e-05 2.0267983e-03 - 6.5470419e-04 3.8420124e-11 3.1843289e-05 2.0267087e-03 + 6.5470419e-04 3.8420125e-11 3.1843289e-05 2.0267087e-03 6.5750004e-04 3.8773164e-11 3.1633311e-05 2.0266185e-03 6.6031030e-04 3.9135447e-11 3.1423676e-05 2.0265277e-03 6.6313468e-04 3.9507159e-11 3.1214429e-05 2.0264362e-03 @@ -22021,7 +22021,7 @@ 7.0989448e-04 7.0314027e-11 3.2630576e-05 2.0372159e-03 7.1282689e-04 7.0699519e-11 3.2411182e-05 2.0371379e-03 7.1577180e-04 7.1096357e-11 3.2192362e-05 2.0370594e-03 - 7.1872891e-04 7.1504746e-11 3.1974146e-05 2.0369803e-03 + 7.1872891e-04 7.1504747e-11 3.1974146e-05 2.0369803e-03 7.2169796e-04 7.1924923e-11 3.1756563e-05 2.0369007e-03 7.2467874e-04 7.2357120e-11 3.1539637e-05 2.0368204e-03 7.2767097e-04 7.2801563e-11 3.1323394e-05 2.0367397e-03 @@ -25040,7 +25040,7 @@ 8.6320673e-04 4.4732702e-10 3.3511843e-05 2.0588725e-03 8.6642250e-04 4.4742324e-10 3.3275863e-05 2.0588164e-03 8.6964637e-04 4.4753989e-10 3.3040870e-05 2.0587599e-03 - 8.7287819e-04 4.4767739e-10 3.2806875e-05 2.0587029e-03 + 8.7287819e-04 4.4767740e-10 3.2806875e-05 2.0587029e-03 8.7611783e-04 4.4783615e-10 3.2573884e-05 2.0586454e-03 8.7936518e-04 4.4801658e-10 3.2341905e-05 2.0585876e-03 8.8262011e-04 4.4821911e-10 3.2110947e-05 2.0585293e-03 @@ -97522,7 +97522,7 @@ 2.2955431e-03 4.5849711e-07 5.4901369e-06 1.8087129e-03 2.2962719e-03 4.6134998e-07 5.4862107e-06 1.8066189e-03 2.2969956e-03 4.6423447e-07 5.4823411e-06 1.8045154e-03 - 2.2977140e-03 4.6715089e-07 5.4785276e-06 1.8024023e-03 + 2.2977140e-03 4.6715088e-07 5.4785276e-06 1.8024023e-03 2.2984273e-03 4.7009952e-07 5.4747692e-06 1.8002798e-03 2.2991355e-03 4.7308068e-07 5.4710653e-06 1.7981477e-03 2.2998386e-03 4.7609467e-07 5.4674152e-06 1.7960062e-03 @@ -102999,7 +102999,7 @@ 2.3799860e-03 1.5120192e-05 5.2880885e-06 4.2798775e-04 2.3799910e-03 1.5205387e-05 5.2880537e-06 4.2602603e-04 1.0591190e-03 2.3034283e-07 7.6188225e-05 2.1025362e-03 - 1.0618968e-03 2.3034312e-07 7.5784225e-05 2.1025283e-03 + 1.0618968e-03 2.3034313e-07 7.5784225e-05 2.1025283e-03 1.0646529e-03 2.3034343e-07 7.5386088e-05 2.1025204e-03 1.0674071e-03 2.3034375e-07 7.4990291e-05 2.1025125e-03 1.0701689e-03 2.3034409e-07 7.4595171e-05 2.1025044e-03 diff --git a/gnuplot/trajectory.gp b/gnuplot/trajectory.gp new file mode 100644 index 0000000..27def6c --- /dev/null +++ b/gnuplot/trajectory.gp @@ -0,0 +1,86 @@ +#!/usr/bin/gnuplot -persist + +#------------------------------------------------------------------------------ +# header + +set terminal epslatex color solid standalone 'ptm' 14 \ + header '\usepackage{xcolor, amsmath}' + +set style line 1 lt 1 lc rgb "black" lw 3 +set style line 2 lt 2 lc rgb "red" lw 3 +set style line 3 lt 5 lc rgb "dark-blue" lw 6 +set style line 4 lt 2 lc rgb "orange" lw 6 +set style line 5 lt 3 lc rgb "dark-green" lw 3 +set style line 6 lt 3 lc rgb "yellow" lw 3 + +set style line 10 lt 1 lc rgb "black" lw 6 + +set style line 11 lt 1 pt 5 lc rgb "black" lw 4.5 +set style line 12 lt 2 pt 7 lc rgb "red" lw 4.5 +set style line 13 lt 8 pt 9 lc rgb "dark-blue" lw 4.5 +set style line 14 lt 8 pt 13 lc rgb "dark-orange" lw 4.5 + + +set pointsize 2 +set size 1,0.95 +set origin 0,0 +set size ratio 0.65 +set lmargin 6.5 +set rmargin 1.3 +set tmargin 1.5 +set bmargin 3 +#------------------------------------------------------------------------------ + + +#------------------------------------------------------------------------------ +# plot trajectories at raffinate port and extract port respectively + +set output "trajectory_raffinate.tex" + +set macros +set format y "$%2.1t$" + +set xrange [0:40000] +set yrange [-0.0005:0.003] + +set ytics 0.001 +set xtics 10000 +set xtics add ("0" 0, "10" 10000, "20" 20000, "30" 30000, "40" 40000, "50" 50000) + +set xlabel "Iteration" offset 1.5 +set ylabel "Concentration [mol]" offset 1.5 + +set grid +set key nobox left +set key width -5 + +plot "trajectory.dat" using 1 with lines ls 2 lw 3 title '$c_{\text{out},1}(t)$',\ + "trajectory.dat" using 2 with lines ls 5 lw 3 title '$c_{\text{out},2}(t)$' + +set output + +set output "trajectory_extract.tex" + +set macros +set format y "$%2.1t$" + +set xrange [0:40000] +set yrange [-0.0005:0.003] + +set xtics 10000 +set ytics 0.001 + +set xtics add ("0" 0, "10" 10000, "20" 20000, "30" 30000, "40" 40000, "50" 50000) + +set xlabel "Iteration" +set ylabel "Concentration [mol]" offset 1.5 + +set grid +set key nobox left +set key width -5 + +plot "trajectory.dat" using 3 with lines ls 2 lw 3 title '$c_{\text{out},1}(t)$',\ + "trajectory.dat" using 4 with lines ls 5 lw 3 title '$c_{\text{out},2}(t)$' + +set output + diff --git a/gnuplot/trajectory_extract.pdf b/gnuplot/trajectory_extract.pdf new file mode 100644 index 0000000..dc412ac Binary files /dev/null and b/gnuplot/trajectory_extract.pdf differ diff --git a/gnuplot/trajectory_raffinate.pdf b/gnuplot/trajectory_raffinate.pdf new file mode 100644 index 0000000..5c04306 Binary files /dev/null and b/gnuplot/trajectory_raffinate.pdf differ diff --git a/isSMBupdateAvailable.m b/isSMBupdateAvailable.m index 8bf0ab8..353ba0d 100644 --- a/isSMBupdateAvailable.m +++ b/isSMBupdateAvailable.m @@ -10,7 +10,7 @@ path(localPath, path); fileID = fopen([localPath filesep 'version.txt']); - currentVersion = []; + currentVersion = []; try currentVersion = fgets(fileID); end @@ -25,7 +25,7 @@ stableVersion = []; try - stableVersion = urlread('https://raw.githubusercontent.com/modsim/CADET-SMB/master/version.txt'); + stableVersion = urlread('https://raw.githubusercontent.com/modsim/CADET-SMB/master/version.txt'); end if isempty(stableVersion) @@ -51,11 +51,11 @@ % ============================================================================= % SMB - The Simulated Moving Bed Chromatography for separation of % target compounds, either binary or ternary. -% +% % Copyright © 2008-2016: Eric von Lieres, Qiaole He -% +% % Forschungszentrum Juelich GmbH, IBG-1, Juelich, Germany. -% +% % All rights reserved. This program and the accompanying materials % are made available under the terms of the GNU Public License v3.0 (or, at % your option, any later version) which accompanies this distribution, and diff --git a/simulatedMovingBed.m b/simulatedMovingBed.m index 68638e4..ae2f4e2 100644 --- a/simulatedMovingBed.m +++ b/simulatedMovingBed.m @@ -68,7 +68,7 @@ tTotal = tic; -% Construct the string in order to tell simulator the calculation sequence + % Construct the string in order to tell simulator the calculation sequence stringSet = {'a' 'b' 'c' 'd' 'e' 'f' 'g' 'h' 'i' 'j' 'k' 'l' 'm'... 'n' 'o' 'p' 'q' 'r' 's' 't' 'u' 'v' 'w' 'x' 'y' 'z'... 'a1' 'b1' 'c1' 'd1' 'e1' 'f1' 'g1' 'h1' 'i1' 'j1' 'k1' 'l1' 'm1'... @@ -82,8 +82,8 @@ [opt, interstVelocity, Feed] = getParameters(varargin{:}); -% Check the interstitial velocity, if anyone was negative, stop the simulation -% and assign a very big objective function value to this column configuration. + % Check the interstitial velocity, if anyone was negative, stop the simulation + % and assign a very big objective function value to this column configuration. flag = SMB.interstVelocityCheck(interstVelocity, opt); if flag == 1 objective = 1e5; @@ -101,20 +101,20 @@ % Preallocation %---------------------------------------------------------------------------------------- -% Construct the string for simulation sequence + % Construct the string for simulation sequence string = char(stringSet(1:opt.nColumn)); -% If num = 2 (4-column case), the starting point is Feed, sequence is c, d, a, b -% num = 0, the starting point is Desorbent (default), sequence is a, b, c, d -% In the 8-zone scenario, it should be careful in choosing the starting node -% as it is impossible to start from Feed2 node at the outset. + % If num = 2 (4-column case), the starting point is Feed, sequence is c, d, a, b + % num = 0, the starting point is Desorbent (default), sequence is a, b, c, d + % In the 8-zone scenario, it should be careful in choosing the starting node + % as it is impossible to start from Feed2 node at the outset. string = circshift(string, 0); startingPointIndex = SMB.stringIndexing(opt, string(1)); -% Initialize the starting points, currentData + % Initialize the starting points, currentData currentData = cell(1, opt.nColumn); for k = 1:opt.nColumn -% currentData stores the outlets of each interval of columns + % currentData stores the outlets of each interval of columns currentData{k}.outlet.time = linspace(0, opt.switch, opt.timePoints); currentData{k}.outlet.concentration = zeros(length(Feed.time), opt.nComponents); currentData{k}.lastState = []; @@ -126,7 +126,7 @@ end end -% Number the columns for the sake of plotting + % Number the columns for the sake of plotting columnNumber = cell(1, opt.nColumn); for k = 1:opt.nColumn if k == 1 @@ -138,8 +138,8 @@ sequence = cell2struct( columnNumber, stringSet(1:opt.nColumn), 2 ); -% Specify the column for the convergence checking -% Usually, the column after the Feed node is adopted + % Specify the column for the convergence checking + % Usually, the column after the Feed node is adopted if opt.nZone == 4 convergIndx = sum(opt.structID(1:2)); elseif opt.nZone == 5 @@ -150,23 +150,23 @@ error('Please choose the correct zone configuration \n'); end -% convergPrevious is used for stopping criterion + % convergPrevious is used for stopping criterion convergPrevious = currentData{convergIndx}.outlet.concentration; -% After switching, dummyProfile is used to transfer concentration profile of last column -% to the inlet port of the first column + % After switching, dummyProfile is used to transfer concentration profile of last column + % to the inlet port of the first column dummyProfile = currentData{sequence.(string(end))}.outlet; -% The dimension of plotData (columnNumber x switches) -% t_s 2*t_s 3*t_s 4*t_s -% {1} {1} {1} {1} -% {2} {2} {2} {2} -% {3} {3} {3} {3} -% {4} {4} {4} {4} + % The dimension of plotData (columnNumber x switches) + % t_s 2*t_s 3*t_s 4*t_s + % {1} {1} {1} {1} + % {2} {2} {2} {2} + % {3} {3} {3} {3} + % {4} {4} {4} {4} plotData = cell(opt.nColumn,opt.nColumn); -% The data for plotting dynamic trajectory. -% The row represents the number of withdrawn ports + % The data for plotting dynamic trajectory. + % The row represents the number of withdrawn ports if opt.nZone == 4 dyncData = cell(2, opt.nMaxIter); elseif opt.nZone == 5 @@ -178,20 +178,20 @@ % Simulations %---------------------------------------------------------------------------------------- -% Interactive plotting + % Interactive plotting if opt.enableDebug fprintf(' ============================================= \n'); fprintf(' ---- Switch ---- Cycle ---- CSS_relError ---- \n'); end -% Main loop + % Main loop for i = 1:opt.nMaxIter -% Switching the ports, in the countercurrent manner of fluid + % Switching the ports, in the countercurrent manner of fluid sequence = cell2struct( circshift( struct2cell(sequence),-1 ), stringSet(1:opt.nColumn) ); -% The simulation of columns within a SMB unit by the sequence -% say, 'a', 'b', 'c', 'd' in four-column cases (desorbent node) + % The simulation of columns within a SMB unit by the sequence + % say, 'a', 'b', 'c', 'd' in four-column cases (desorbent node) for k = string' % The node balance: transmission of concentration, column state, velocity and so on @@ -230,19 +230,20 @@ % Store the concentration profile, in which it is used as the profile of Feed_2 inlet if opt.nZone == 8 if strcmp('raffinate', opt.intermediate_feed) && strcmp(k, stringSet(sum(opt.structID(1:3)))) - Feed2 = outletProfile; + Feed2 = outletProfile.outlet; elseif strcmp('extract', opt.intermediate_feed) && strcmp(k, stringSet(opt.structID(1))) - Feed2 = outletProfile; + Feed2 = outletProfile.outlet; end end % The concentration profile of column string(end) is also stored as the dummyProfile % because of a technical problem if strcmp(k, string(end)) - dummyProfile = outletProfile; + dummyProfile = outletProfile.outlet; end - currentData{sequence.(k)}.outlet = outletProfile; + currentData{sequence.(k)}.outlet = outletProfile.outlet; + currentData{sequence.(k)}.colState = outletProfile.column; currentData{sequence.(k)}.lastState = lastState; end @@ -262,10 +263,10 @@ dyncData{3, i} = currentData{sequence.(char(stringSet(opt.structID(1))))}.outlet.concentration; end -% Plot the dynamic trajectory + % Plot the dynamic trajectory SMB.plotDynamic(opt, dyncData(:,1:i), i); -% Store the data of one round (opt.nColumn switches), into plotData + % Store the data of one round (opt.nColumn switches), into plotData index = mod(i, opt.nColumn); if index == 0 plotData(:,opt.nColumn) = currentData'; @@ -273,9 +274,11 @@ plotData(:,index) = currentData'; end + % Plot the outlet profile of each column in one round + SMB.plotFigures(opt, currentData); -% Convergence criterion was adopted in each nColumn iteration -% ||( C(z, t) - C(z, t + nColumn * t_s) ) / C(z, t)|| < tol, for a specific column + % Convergence criterion was adopted in each nColumn iteration + % ||( C(z, t) - C(z, t + nColumn * t_s) ) / C(z, t)|| < tol, for a specific column if fix(i/opt.nColumn) == i/(opt.nColumn) diffNorm = 0; stateNorm = 0; @@ -291,9 +294,6 @@ fprintf(' %8d %10d %18g \n', i, i/opt.nColumn, relativeDelta); end -% Plot the outlet profile of each column in one round - SMB.plotFigures(opt, plotData); - if relativeDelta <= opt.tolIter break else @@ -306,17 +306,17 @@ % Post-process %---------------------------------------------------------------------------------------- -% Compute the performance index, such Purity and Productivity + % Compute the performance index, such Purity and Productivity Results = SMB.Purity_Productivity(plotData, opt); -% Construct your own Objective Function and calculate the value + % Construct your own Objective Function and calculate the value objective = SMB.objectiveFunction(Results, opt); tTotal = toc(tTotal); -% Store the final data into DATA.mat file in the mode of forward simulation + % Store the final data into DATA.mat file in the mode of forward simulation if opt.enableDebug fprintf('The time elapsed for reaching the Cyclic Steady State: %g sec \n', tTotal); - SMB.concDataConvertToASCII(plotData, opt); + SMB.concDataConvertToASCII(currentData, opt); SMB.trajDataConvertToASCII(dyncData, opt); save(sprintf('Performance_%03d.mat',fix(rand*100)),'Results'); fprintf('The results about concentration profiles and the trajectories have been stored \n'); diff --git a/version.txt b/version.txt index 8c26915..6a5fe6e 100644 --- a/version.txt +++ b/version.txt @@ -1 +1 @@ -2.9 +2.11