Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures

TL;DR

This study uses molecular dynamics simulations to analyze the structural, thermodynamic, and dynamic properties of water-DME mixtures across different compositions, providing insights into their molecular interactions and behaviors.

Contribution

It applies specific water and DME models to systematically investigate a wide range of properties, offering new detailed insights into water-DME mixture behavior.

Findings

Radial distribution functions reveal structural trends.

Thermodynamic properties vary with composition.

Self-diffusion coefficients and dielectric constants are quantified.

Abstract

Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the modified TraPPE model for DME were applied. Our principal focus was to explore the trends of behaviour of the structural properties in terms of the radial distribution functions, coordination numbers and number of hydrogen bonds between molecules of different species, and of conformations of DME molecules. Thermodynamic properties, such as density, molar volume, enthalpy of mixing and heat capacity at constant pressure have been examined. Finally, the self-diffusion coefficients of species and the dielectric constant of the system were calculated and analyzed.