A simple effective pair potential for the molecular simulation of the thermodynamic properties of ammonia

T. Kristóf, J. Vorholz, J. Liszi, B. Rumpf, G. Maurer

Research output: Contribution to journalArticle

44 Citations (Scopus)

Abstract

A new optimized effective pair potential model is proposed, which is appropriate for the prediction of thermodynamic properties of fluid ammonia including vapour-liquid coexistence data. The phase behaviour is determined using a recently developed version of the Gibbs ensemble Monte Carlo method. Furthermore, liquid structure characteristics, the dielectric constant and supercritical properties are determined by Monte Carlo simulations in the isothermal-isobaric ensemble. The second virial coefficient of the pair potential model is calculated over a broad range of temperature. All properties are compared with experimental data or results of a multi-parameter equation of state for ammonia. The new model is found to yield coexistence properties and second virial coefficients in good agreement with experimental data and the results of the equation of state, respectively.

Original languageEnglish
Pages (from-to)1129-1137
Number of pages9
JournalMolecular Physics
Volume97
Issue number10
Publication statusPublished - 1999

Fingerprint

Thermodynamics
Ammonia
ammonia
Thermodynamic properties
thermodynamic properties
virial coefficients
Equations of state
Monte Carlo Method
equations of state
simulation
Liquids
Phase behavior
liquids
Temperature
Monte Carlo method
Monte Carlo methods
Permittivity
Vapors
vapors
permittivity

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A simple effective pair potential for the molecular simulation of the thermodynamic properties of ammonia. / Kristóf, T.; Vorholz, J.; Liszi, J.; Rumpf, B.; Maurer, G.

In: Molecular Physics, Vol. 97, No. 10, 1999, p. 1129-1137.

Research output: Contribution to journalArticle

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