Recent developments in dispersion corrected and nonlocal density functionals are aimed at accurately capturing dispersion interactions, a key shortcoming of local and semilocal approximations of density functional theory. In this work, we examine the accuracy of dispersion-corrected and nonlocal van der Waals functionals by computing the vapor liquid coexistence curves of hydrofluoromethane. The results obtained from this study indicate that PBE-D3 functional performs significantly better in predicting saturated liquid densities as compared to BLYP-D3 and rVV10 functionals. With PBE-D3 functional, we also found that as the number of fluorine atoms increases in hydrofluoromethanes, the accuracy of saturated liquid density prediction improves. All the functionals significantly underpredict the saturated vapor densities, which also results in underpredicting the saturated vapor pressure of all compounds. The predictions obtained from  rVV10 non-local van der Waals functional for condensed phase properties are not very promising. In addition, the radial distribution function, angular radial distribution function, and spatial distribution function analysis with PBE-D3 functional is carried out for structural investigation.<br/>

Suitability of dispersion-corrected and nonlocal density functionals for predicting vapor-liquid equilibra

251st National Meeting (2016)

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