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 Citations (Scopus)

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
Externally publishedYes

Fingerprint

liquid ammonia
Ammonia
Theoretical Models
Liquids
Mean field theory
Dipole moment
Molecular Dynamics Simulation
radial distribution
Distribution functions
Molecular dynamics
ammonia
dipole moments
Permittivity
quadrupoles
distribution functions
permittivity
molecular dynamics
moments
Pressure
Molecules

ASJC Scopus subject areas

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

Cite this

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

A theoretical study of a polar-polarizable model for liquid ammonia. / Caillol, J. M.; Levesque, D.; Weis, J. J.; Perkyns, J. S.; Patey, G. N.

In: Molecular Physics, Vol. 62, No. 5, 10.12.1987, p. 1225-1238.

Research output: Contribution to journalArticle

Caillol, JM, Levesque, D, Weis, JJ, Perkyns, JS & Patey, GN 1987, 'A theoretical study of a polar-polarizable model for liquid ammonia', Molecular Physics, vol. 62, no. 5, pp. 1225-1238. https://doi.org/10.1080/00268978700102931
Caillol JM, Levesque D, Weis JJ, Perkyns JS, Patey GN. A theoretical study of a polar-polarizable model for liquid ammonia. Molecular Physics. 1987 Dec 10;62(5):1225-1238. https://doi.org/10.1080/00268978700102931
Caillol, J. M. ; Levesque, D. ; Weis, J. J. ; Perkyns, J. S. ; Patey, G. N. / A theoretical study of a polar-polarizable model for liquid ammonia. In: Molecular Physics. 1987 ; Vol. 62, No. 5. pp. 1225-1238.
@article{6314369f422441e2bf29f9ce86e70b87,
title = "A theoretical study of a polar-polarizable model for liquid ammonia",
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.",
author = "Caillol, {J. M.} and D. Levesque and Weis, {J. J.} and Perkyns, {J. S.} and Patey, {G. N.}",
year = "1987",
month = "12",
day = "10",
doi = "10.1080/00268978700102931",
language = "English (US)",
volume = "62",
pages = "1225--1238",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "5",

}

TY - JOUR

T1 - A theoretical study of a polar-polarizable model for liquid ammonia

AU - Caillol, J. M.

AU - Levesque, D.

AU - Weis, J. J.

AU - Perkyns, J. S.

AU - Patey, G. N.

PY - 1987/12/10

Y1 - 1987/12/10

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0011441992&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0011441992&partnerID=8YFLogxK

U2 - 10.1080/00268978700102931

DO - 10.1080/00268978700102931

M3 - Article

VL - 62

SP - 1225

EP - 1238

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 5

ER -