On the apparent molar volume of methanol in water-methanol mixtures. Composition and temperature effects from molecular dynamics study

TL;DR

This study uses molecular dynamics simulations to investigate how composition and temperature influence the apparent molar volume of methanol in water-methanol mixtures, validating findings against experimental data.

Contribution

It systematically evaluates different molecular models and clarifies the origin of the minimum in apparent molar volume of methanol in water-rich solutions.

Findings

Validated simulation predictions with experimental results.

Identified the impact of composition and temperature on molar volume.

Explained the origin of the volume minimum in water-rich solutions.

Abstract

We explore the effects of composition and temperature on the apparent molar volumes of species of water-methanol mixtures. Isothermal-isobaric molecular dynamics simulations are used with this purpose. Several combinations of models for water and for methanol are explored. Validity of predictions concerned with a puzzling minimum of apparent molar volume of methanol in water-rich solutions is tested against experimental results.