Ultrasonic study and molecular dynamics simulation of propylene glycol at pressures up to 1.4 GPa

Abstract

Abstract We report ulsrasonic measurements of the density and bulk modulus of propylene glycol at room temperature and at the temperature of liquid nitrogen up to a pressure of 1.4 GPa. We perform molecular dynamics simulations with two different force fields—COMPASS and Charmm. We show that the COMPASS force field reproduces the experimental data with high accuracy. For this reason we employ this force field to analyze the microstructure and hydrogen bonding in the system. We find that the number of hydrogen bonds does not depend on pressure.