Glycerol condensed phases Part I. A molecular dynamics study

Using a model potential function we have performed a molecular dynamics sim ulation of several static and dynamical properties of glycerol in the cryst al, glass and liquid phases. Comparison with available experimental data sh ows an excellent agreeent and proves the validity of the potential model us ed. 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 th e contributions of the conformational structure energy and of the vibration al energy computed using the Bose-Einstein statistics.