Gibbs ensemble Monte Carlo simulations using the PBE-D3 and BLYP-D3 descriptions are carried out to study the vapor-liquid coexistence curve and the liquid-phase structure of phosphine (PH3). It is found that the PBE-D3 description yields a satisfactory description of the vapor-liquid equilibria, whereas BLYP-D3 overpredicts the vapor pressure and underpredicts the critical temperature. Radial-angular distribution functions and analysis of coordination numbers indicates that hydrogen-bonding only weakly influences structuring in the liquid phase. Preliminary simulations for arsine (AsH3) and stibine (SbH3) using the PBE-D3 description indicate an underprediction of the vapor pressure for arsine, but satisfactory agreement for stibine.

Simulating liquid--vapor phase equilibria of PH3, AsH3, and SbH3 from first principles

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.