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F23-CHME-5137-Final-Project

Final Project python files for modeling phenolic resin crosslinking via 2D ISING-like matrix

We could use this space for fleshing out our intro and devising up work if that would be useful for anyone!

Contributors:

  • Adam Gwara
  • Jason Kantorow
  • Jessica Chukwuka
  • Simran Pandey

Work Needed:

12/5/23:

  • Get on a software like shrodinger to calculate the heat of reaction of a phenolic resin curing with multiple conditions like number / position of functional groups.
  • Figure out / tabulate equation for reaction rate / Arrhenius; understand all variables and how they can change.
  • Design a way to update the system and system temperature after every iteration.
  • Get realistic number of starting functional groups, molecular weights, etc. to input into the simulation for updating with each KMC iteration.
  • Make representative graphic of phenol-coal reaction.
  • Make a representative graphic of each "event" happening
  • Make a logic tree (flow chart) of the pseudocode we are using.
  • Create a graphic of the states of the system over computational time formatted as heat maps of each molecule "crosslinking" in space.