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

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.