jkantorow / f23-chme-5137-final-project

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

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.