Sensitivity analysis of some thermodynamic properties of 2-centres lennard-jones liquids

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Sensitivity analysis of various thermodynamic properties of two different 2-centres Lennard- Jones model liquids was performed. The partial derivatives of the internal energies, average virial pressures and chemical potentials with respect to the intermolecular potential parameters were determined by Monte Carlo simulations in the canonical, and in the isothermal-isobaric ensembles using analytical formulas. The results emphasize the dissimilarity of the two different simulation methods applied.

Original languageEnglish
Pages (from-to)289-297
Number of pages9
JournalZeitschrift fur Physikalische Chemie
Volume190
Issue numberPart_2
DOIs
Publication statusPublished - 1995

Fingerprint

Chemical potential
sensitivity analysis
Sensitivity analysis
Thermodynamic properties
thermodynamic properties
Derivatives
Liquids
liquids
internal energy
simulation
Monte Carlo simulation

Keywords

  • Lennard-Jones fluid
  • Monte Carlo simulation
  • Parametric sensitivity
  • Statistical ensembles

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Sensitivity analysis of some thermodynamic properties of 2-centres lennard-jones liquids. / Kristóf, T.; Liszi, J.

In: Zeitschrift fur Physikalische Chemie, Vol. 190, No. Part_2, 1995, p. 289-297.

Research output: Contribution to journalArticle

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