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

Susan K. Allison·Joseph P. Fox·Rowan Hargreaves·Simon P. Bates
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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.

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Susan K. Allison, Joseph P. Fox, Rowan Hargreaves, Simon P. Bates. 2004-04-16. Clustering and Micro-immiscibility in Alcohol-Water Mixtures: Evidence from Molecular Dynamics Simulations. https://doi.org/10.1103/physrevb.71.024201

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