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

TL;DR

This study combines ultrasonic measurements and molecular dynamics simulations to investigate the density, bulk modulus, and hydrogen bonding of propylene glycol under high pressure up to 1.4 GPa, revealing good agreement in density but discrepancies in bulk modulus.

Contribution

It provides experimental data and simulation analysis of propylene glycol's properties under high pressure, highlighting the accuracy of the COMPASS force field for density.

Findings

Experimental density matches COMPASS simulation

Bulk modulus from simulation deviates from experiment

Hydrogen bonding in propylene glycol analyzed

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.