Accurate CO2 Joule-Thomson inversion curve by molecular simulations

  • Colina C
  • L??sal M
  • Siperstein F
 et al. 
  • 19


    Mendeley users who have this article in their library.
  • N/A


    Citations of this article.


We present simulation of the Joule-Thomson inversion curve (JTIC) for carbon dioxide using two different approaches based on Monte Carlo (MC) simulations in the isothermal-isobaric ensemble. We model carbon dioxide using a two-center Lennard-Jones (LJ) plus point quadrupole moment (2CLJQ) potential. We show that a precision of four significant figures in ensemble averages of thermodynamic quantities of interest is needed to obtain accurately the JTIC. The agreement between the experimental data, Wagner equation of state (EOS) and our simulations results indicates that the 2CLJQ potential represents an excellent balance between simplicity and accuracy in modeling of carbon dioxide. Additionally, we calculate the JTIC using the BACKONE EOS (that uses the same intermolecular potential as in our simulations) and show that the BACKONE EOS performs very well in predicting the JTIC for carbon dioxide. ?? 2002 Elsevier Science B.V. All rights reserved.

Author-supplied keywords

  • Carbon dioxide
  • Joule-Thomson inversion curve
  • Molecular simulation
  • Monte Carlo method

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in


  • Coray M. Colina

  • Martin L??sal

  • Flor R. Siperstein

  • Keith E. Gubbins

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free