AI Article Synopsis
- This paper introduces a novel equation of state for alcohol-based mixtures that accounts for the steric hindrance between hydrogen bond acceptor sites on alcohols.
- The theory employs Wertheim's multi-density statistical mechanics and second order perturbation theory to accurately model multi-component mixtures, specifically pure methanol, ethanol, and ethanol/water pairs.
- The findings show that including steric effects greatly enhances predictions of hydrogen bonding structures and improves the accuracy of phase equilibria and heats of mixing in alcohol/water mixtures compared to traditional methods.
Article Abstract
In this paper, we develop the first equation of state for alcohol containing mixtures which includes the effect of steric hindrance between the two electron lone pair hydrogen bond acceptor sites on the alcohol's hydroxyl oxygen. The theory is derived for multi-component mixtures within Wertheim's multi-density statistical mechanics in a second order perturbation theory. The accuracy of the new approach is demonstrated by application to pure methanol and ethanol and binary ethanol/water mixtures. It is demonstrated that the new approach gives a substantial improvement in the prediction of the hydrogen bonding structure of both pure alcohol and alcohol/water mixtures, as compared to conventional approaches which do not include steric effects between the alcohol association sites. Finally, it is demonstrated that the inclusion of steric effects allows for more accurate binary phase equilibria and heats of mixing prediction with water.
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| http://dx.doi.org/10.1063/1.5041454 | DOI Listing |
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