EFFECT OF PRESSURE ON HYDROGEN BONDING IN GLYCEROL - A MOLECULAR DYNAMICS INVESTIGATION

摘要

We report results of a molecular dynamics study of liquid glycerol at the experimental density and at a series of elevated densities corresponding in our model to pressures of up to 0.7 GPa. We find that the degree of hydrogen bonding increases with increasing pressure over the range studied, and that the width of the hydrogen bond angle distribution increases with increasing pressure. The relevance to the experimental finding by Cook ct al. [IR. L. Cook, H. E. King, C. A. Herbst, and D. R. Herschbach, J. Chem. Phys. 100, 5178 (1994)] that the fragility of glycerol increases with increasing pressure is discussed. (C) 1997 American Institute of Physics. [References: 37]