Abstract
Methanol and water rank among the most important liquids in modern world due to their versatile use. As water, methanol and their mixtures exhibit numerous anomalous properties, their description is challenging. The amphiphilic nature of methanol causes its aqueous solutions to have negative excess volume and enthalpy across the entire composition range. A simple isotropic water model and its coarse-grained extension were used to study the properties of methanol and water-methanol mixtures. Using Monte Carlo simulations, we showed that the model correctly describes the thermodynamic properties of methanol, density dependence of water-methanol mixtures upon temperature and composition, and excess properties of mixtures. Although no conscious effort was made to fine-tune the potential, the results are remarkably close to experimental data.
Highlights
Water, methanol and especially their solutions find abundant use in everyday life
We studied the properties of water–methanol mixtures with the Monte Carlo simulation method
We have extended the continuous shouldered well (CSW) model, originally designed to describe water, to methanol particles
Summary
Methanol and especially their solutions find abundant use in everyday life They are used in medical and personal care products, food industry, transportation, chemical industry etc. Methanol and water share many properties due to their similarity on the molecular scale Both are of comparable size, have comparable dipole moment and participate in hydrogen bonding. Transferability[16] and reproducibility issues[17] hinder the determination of a complete panel of properties, it is still possible to extract a myriad of useful information Examples of such isotropic potentials are repul-. After comparing calculated thermodynamic properties of pure methanol with the experimental data, density, excess volume and excess enthalpy of mixtures were systematically studied at various compositions and temperatures.
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