Hydrogen fluoride phase behavior and molecular structure: A QM/MM potential model approach

Scott J. Wierzchowski, David A. Kofke, Jiali Gao

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

Abstract

An analysis of the MP formulation in conjunction with two different intramolecular bondlength values for HF was conducted through the parameterization to a liquid phase density at 300 K and 2 bars. The description of structural and fluid phase properties by the model were considered in comparison to experiment. The densities, RDFs, and dipole moments were measured by simulation over two chosen state conditions, one a liquid state and the other a supercritical state. Furthermore, the coexistence densities, vapor pressures, and heat of vaporization were evaluated through Gibbs ensemble simulations.

Original languageEnglish (US)
Pages (from-to)7365-7371
Number of pages7
JournalJournal of Chemical Physics
Volume119
Issue number14
DOIs
StatePublished - Oct 8 2003

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