Zeitschrift für Materialwissenschaften und Ingenieurwesen

Counting the Relative Number of Hydrogen Bonds in Several Alcohol Co-solvated Systems via GROMACS

Abstract

Mongelli GF

In order to better understand the solubility properties of polyalkane, polyether and polysilicone materials, which are critical to the foaming behavior of shampoo and shaving creams, GROMACS molecular dynamics NVT simulations were performed using the OPLS-AA force field to determine the time-average number of hydrogen bonds in solutions of water co-solvated with methanol, ethanol, isopropanol, dimethyl ketone and acetyl methyl carbinol.