On the calculation of the surface entropy in computer simulation

Marcello Sega, George Horvai, P. Jedlovszky

Research output: Contribution to journalArticle

Abstract

The surface excess of the entropy at the liquid-vapour interface of argon and water are calculated in a broad temperature range in three different ways involving the computer simulation determination of the surface tension. The three methods include (i) the calculation of the analytical derivative of a suitably chosen function fitted to the surface tension vs. temperature data, (ii) calculation of the numerical derivative of these data, and (iii) direct determination of the surface entropy through the surface excess of the energy. Our results show that this latter method provides inaccurate results with large error bars, and the calculation of the surface entropy this way with reasonable accuracy would require unfeasibly long simulations. On the other hand, the use of the numerical and the analytical derivatives leads to compatible results that can be obtained in a computationally feasible way in both cases. Thus, the present results suggest that the surface entropy, determined as the derivative of the surface tension vs. temperature data, can be used to calculate the surface excess of the energy in a computationally efficient way.

Original languageEnglish
Pages (from-to)58-62
Number of pages5
JournalJournal of Molecular Liquids
Volume262
DOIs
Publication statusPublished - Jul 15 2018

Fingerprint

Entropy
computerized simulation
entropy
Computer simulation
Derivatives
Surface tension
interfacial tension
liquid-vapor interfaces
Argon
Temperature
temperature
Vapors
argon
energy
Water
Liquids
water
simulation

Keywords

  • Computer simulation
  • Liquid-vapour interface
  • Surface entropy
  • Surface tension

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

On the calculation of the surface entropy in computer simulation. / Sega, Marcello; Horvai, George; Jedlovszky, P.

In: Journal of Molecular Liquids, Vol. 262, 15.07.2018, p. 58-62.

Research output: Contribution to journalArticle

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