FYI, I wanna use molecular dynamics methods to simulate the kinetic model for generation of petroleum (oil and gas) from sedimentary organic matter (SOM), is that possible? or anyone thought about this problem before? Many thanks!

FYI:

Article A multicell molecular dynamics method

Two major simulation techniques of kinetic theory are molecular dynamics (MD) and direct simulation Monte-Carlo (DSMC) methods. In MD simulations, basically, all molecular interactions are calculated. This is the keypoint for the method’s deterministic behavior. It merely requires the rules of molecular interaction in the model used in the MD simulation, and the global properties develop naturally. It is a very direct approach and closely connected with the kinetic theory. Since many problems in fluid mechanics require large number of molecules, applications of molecular dynamics simulations have been greatly restricted by the computational capabilities. DSMC simulations, on the other hand, deal with random motion of particles, highly depending on the statistical theory, but also providing access to much larger numbers of particles. However, MD is found more effective in calculation of transport coefficients and also in representing heat capacities and compressibility.