Clustering and Micro-immiscibility in Alcohol-Water Mixtures: Evidence from Molecular Dynamics Simulations

Abstract

We have investigated the hydrogen-bonded structures in liquid methanol and a 7:3 mole fraction aqueous solution using classical Molecular Dynamics simulations at 298K and ambient pressure. We find that, in contrast to recent predictions from X-ray emission studies, the hydrogen-bonded structure in liquid methanol is dominated by chain and small ring structures. In the methanol-rich solution, we find evidence of micro-immiscibility, supporting recent conclusions derived from neutron diffraction data.

5 pages, 4 figures

References in corpus (2)

• Methanol-water solutions: a bi-percolating liquid mixture
• Ab Initio Molecular Dynamics Study of Aqueous Solvation of Ethanol and Ethylene

Cited by in corpus (6)

• Microstructure of neat alcohols
• Segregation in aqueous methanol enhanced by cooling and compression
• Temperature-dependent structure of methanol-water mixtures on cooling: X-ray and neutron diffraction and molecular dynamics simulations
• Temperature of maximum density and excess properties of short-chain alcohol aqueous solutions: A simplified model simulation study
• Camel back shaped Kirkwood-Buff Integrals
• Lattice Model for water-solute mixtures