Molecular dynamics studies and neutron scattering experiments on methylene chloride

Abstract

Molecular dynamics (MD) simulations of methylene chloride (CH₂Cl₂) with two different potentials are used to calculate the intermolecular static structure factor _inter(q) for a series of isotopic substituted mixtures CX ₂Cl₂. The intermolecular structure factors are compared with corresponding experimental data obtained from neutron diffraction. We discuss the validity of the rigid molecule approximation in the MD simulation and show that the quantitative comparison of the static structure factors of molecular liquids obtained from neutron diffraction experiments and MD simulation must be considered with some care for molecules containing hydrogen atoms with low effective masses.