Structure of Liquid Cyclopropane

Abstract

The structure of liquid cyclopropane and its dependence upon the temperature has been investigated by neutron diffraction and molecular dynamics simulation (M.D). Experimentally, a variation of the translational and orientational local ordering is clearly evidenced from the diffraction patterns in the Q range 0.3 A−1 – 4 A−1 on cooling down the liquid from 302 K down to 156 K (temperature close to the melting point). These experimental observations are supported by the M.D calculation performed along the liquidvapor coexistence curve (150 K–300 K).In this study, an atom-atom Lennard-Jones potential has been used to model the intermolecular interaction between cyclopropane molecules .All atoms of the molecules are taken into account. The validity of the potential parameters used in this analysis has been assessed from the satisfactory description of the available thermodynamical and dynamical data reported for cyclopropane.