A novel application of kinetic Monte Carlo method in the description of N2 vapour-liquid equilibria and adsorption

▸ Novel application of Kinetic Monte Carlo (kMC) to polyatomic molecules. ▸ Simplicity of the Kinetic Monte Carlo scheme because of its rejection-free moves. ▸ Chemical potential calculation is simple in kMC without recourse to Widom method. ▸ Kinetic Monte Carlo scheme achieves convergence faster. ▸ Kinetic Monte Carlo works well with dense phase where conventional schemes fail