Glycerol condensed phases Part I. A molecular dynamics study

Abstract

Using a model potential function we have performed a molecular dynamics simulation of several static and dynamical properties of glycerol in the crystal, glass and liquid phases. Comparison with available experimental data shows an excellent agreeent and proves the validity of the potential model used. For the calculation of the molar specific heat of the liquid and of the glass we have developed a theoretical approach which takes into account the contributions of the conformational structure energy and of the vibrational energy computed using the Bose–Einstein statistics.