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

Abstract

We report an ulsrasonic measurements of density and bulk modulus of propylene glycol at room temperature and at the temperature of liquid nitrogen combined with molecular dynamics simulations with two different force fields. We find that experimental density of propylene glycol at room temperature is well described within COMPASS force fields simulations, while the bulk modulus from simulation deviates from the experimental one. Number of hydrogen bonds in propylene glycol is also evaluated.

6 pages