A comparative molecular dynamics and neutron scattering study of the liquid mixture carbon tetrachloride/carbon disulphide

Abstract

Neutron diffraction studies on the equimolar liquid mixture CCl4/CS2 with three different isotopic chlorine compositions (99·35 per cent, 75·77 per cent—natural composition—1·79 per cent of 35Cl; the complementary isotope is 37Cl) were carried out under ambient conditions. The data were corrected for back-ground, absorption, multiple scattering and inelastic effects (Placzek correction) and then were normalized to absolute differential cross-section by comparison with vanadium standard. The absolute coherent distinct differential cross-section was separated into intramolecular and intermolecular contributions. A molecular dynamics simulation with 500 molecules was performed. The interaction between molecules was described by a five-centre and a three-centre Lennard-Jones potential for CCl4 and CS2 respectively. For the cross interactions the Lorentz-Berthelot mixing rule was used. An algorithm based on the quaternion method was adapted to this two-component system. Intermolecular pair correlation function...