Molecular Dynamics Simulation of Methanol-Water Mixture

Palazzo Mancini; Mara Cantoni

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arXiv · 1708.02163

Molecular Dynamics Simulation of Methanol-Water Mixture

Palazzo Mancini·Mara Cantoni

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Abstract

In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The results were compared with the available experimental data as well as some theoretical models, overall indicating a good agreement. This shows the useful and effective application of MDS for determination of physical properties.

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Palazzo Mancini, Mara Cantoni. 2017-08-07. Molecular Dynamics Simulation of Methanol-Water Mixture. https://arxiv.org/abs/1708.02163

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