Development of the trappe force field for ammonia

Ling Zhang, J. Ilja Siepmann

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

The transferable potentials for phase equilibria (TraPPE) force field is extended through the development of a non-polarizable five-site ammonia model. In this model, the electrostatic interactions are represented by three positive partial charges placed at the hydrogen position and a compensating partial charge placed on an M site that is located on the C3 molecular axis and displaced from the nitrogen atom toward the hydrogen atoms. The repulsive and dispersive interactions are represented by placing a single Lennard-Jones site at the position of the nitrogen atom. Starting from the five-site model by Impey and Klein (Chem. Phys. Lett. 1984, 104, 579), this work optimizes the Lennard-Jones parameters and the magnitude of the partial charges for three values of the M site displacement. This parameterization is done by fitting to the vapor-liquid coexistence curve of neat ammonia. The accuracy of the three resulting models (differing in the displacement of the M site) is assessed through computation of the binary vapor-liquid equilibria with methane, the structure and the dielectric constant of liquid ammonia. The five-site model with an intermediate displacement of 0.08 Å for the M site yields a much better value for the dielectric constant, whereas differences in the other properties are quite small.

Original languageEnglish (US)
Pages (from-to)577-591
Number of pages15
JournalCollection of Czechoslovak Chemical Communications
Volume75
Issue number5
DOIs
StatePublished - May 1 2010

Keywords

  • Ammonia
  • Monte Carlo simulation
  • Transferable force field
  • Vapor-liquid equilibrium

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