Molecular dynamics simulation of hydrocarbon molecules in condensed phases. I. Liquid n-butane

Publisher Website
Google Scholar
Abstract
A study is made of the feasibility of predicting the dynamical properties of liquid and solid hydrocarbons by means of molecular dynamics simulations using an empirical force field CFF developed for an entire family of alkanes. Results for mean square displacements and velocity autocorrelation functions are presented for liquid n-butane (C4H10). Vibrational frequencies are examined through a generalized density of states and compared with optical data. The van Hove correlation function for the protons is calculated and the result leads to a semiquantitative prediction of the energy distribution of neutron inelastic scattering. A certain deficiency of the force field is indicated by the present results.