Glycerol condensed phases Part II.A molecular dynamics study of the conformational structure and hydrogen bonding

Abstract

An analysis of the conformational properties and hydrogen bonding in the condensed phases of glycerol is reported using the same model as adopted in Part I (Phys. Chem. Chem. Phys., 1999, 1, 871). Structural properties of the liquid and glassy states are analyzed in relation to the molecular backbone conformation of the glycerol molecule. The effects of hydrogen bonding and of temperature on the conformational distribution are analyzed. The structural and dynamical properties of hydrogen bonding in glycerol are also investigated. The results are consistent with available experimental observations and clarify many important and interrelated aspects of the microscopic structure of liquid, glassy and crystalline phases of glycerol.