Molecular dynamics simulations of water-methanol mixtures

Abstract

Molecular dynamics simulations of two water-methanol mixtures with methanol mole fractions of 0.1 and 0.9 at room temperature have been performed. The interaction potentials are based on flexible three-site models for water and methanol. The structural changes relative to the pure solvents are demonstrated with the help of radial distribution functions and the geometrical arrangement of nearest-neighbor molecules. Differences in thermodynamic properties and in hydrogen bonding between the two mixtures and relative to the pure liquids are discussed.