Intermolecular Force Field Parameters Optimization for Computer Simulations of CH_4 in ZIF-8

摘要

The differential evolution (DE) algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH_4 and 2-methylimidazolate ([C_4N_2H_5]~-) using quantum binding energies of CH_4-[C_4N_2H_5]~- complexes. The initial parameters and their upper/lower bounds are obtained from the general AMBER force field. The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD) simulations of CH_4 molecules in the frameworks of ZIF-8. The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters. The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences.