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!
- Adam Gwara
- Jason Kantorow
- Jessica Chukwuka
- Simran Pandey
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.