AN IMPROVED POTENTIAL MODEL FOR N-HEXADECANE MOLECULAR-DYNAMICS SIMULATIONS UNDER EXTREME CONDITIONS

A potential model is proposed and used in equilibrium and non-equilibr ium molecular dynamics simulations of n-hexadecane at high temperature s and pressures. The model is an extension of the Ryckaert and Bellema ns model with added intramolecular terms and modified intermolecular p arameters. The latter were modified to ensure that the values of selec ted thermodynamic parameters, calculated by equilibrium simulations, a re in agreement with their corresponding experimental ones. Used in no n-equilibrium simulations, the proposed model also yields more accurat e viscosity values than those previously published. As a byproduct of the potential model development, the sensitivity of certain theologica l parameters to values in the intermolecular parameter set is also inv estigated.