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Equation of State for the Lennard-Jones Truncated and Shifted Model Fluid

  • Monika Thol
  • , Gabor Rutkai
  • , Roland Span
  • , Jadran Vrabec
  • , Rolf Lustig

Research output: Contribution to journalArticlepeer-review

59 Scopus citations

Abstract

An equation of state is developed for the Lennard-Jones model fluid, truncated and shifted at $$r_{\mathrm{c}} = 2.5\sigma $$rc=2.5σ. The underlying dataset contains thermodynamic properties at 706 state points including pressure, residual internal energy, first volume derivative of the residual internal energy, and residual isochoric heat capacity as a function of temperature and density. The equation of state is explicit in terms of the Helmholtz energy, allowing the determination of any thermodynamic property by differentiation. It is valid for temperatures $$0.6<T/T_{\mathrm{c}}<10$$0.6<T/Tc<10 and pressures $$p/p_{\mathrm{c}}<70$$p/pc<70. High accuracy and good extrapolation behavior of the equation of state are established.
Original languageEnglish
Pages (from-to)25-43
Number of pages19
JournalInternational Journal of Thermophysics
Volume36
Issue number1
DOIs
StatePublished - Jan 1 2015

Keywords

  • Equation of state
  • Helmholtz energy
  • Lennard-Jones truncated and shifted
  • Molecular simulation
  • Thermodynamic properties

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