A theoretical study of a polar-polarizable model for liquid ammonia

J. M. Caillol, D. Levesque, J. J. Weis, J. S. Perkyns, G. N. Patey

Research output: Contribution to journalArticle

28 Scopus citations

Abstract

Molecular dynamics simulations and self-consistent mean field (SCMF) calculations have been carried out for a relatively simple model for liquid ammonia. The model consists of Lennard-Jones spheres embedded with the dipole moment, the quadrupole moment and the point polarizability of the ammonia molecule. It is shown that the energy, pressure, dielectric constant and radial distribution function given by this model are in good agreement with experimental results for liquid ammonia. The SCMF theory is found to be much less accurate for this system than for the fluids of water-like particles studied previously. We conclude that many-body interactions which are not easily included in an effective pair potential are important for this model and perhaps for liquid ammonia.

Original languageEnglish (US)
Pages (from-to)1225-1238
Number of pages14
JournalMolecular Physics
Volume62
Issue number5
DOIs
StatePublished - Dec 10 1987

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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    Caillol, J. M., Levesque, D., Weis, J. J., Perkyns, J. S., & Patey, G. N. (1987). A theoretical study of a polar-polarizable model for liquid ammonia. Molecular Physics, 62(5), 1225-1238. https://doi.org/10.1080/00268978700102931