Authors
CM Colina, CG Olivera-Fuentes, FR Siperstein, M Lisal, KE Gubbins
Publication date
2003/6/1
Journal
Molecular Simulation
Volume
29
Issue
6-7
Pages
405-412
Publisher
Taylor & Francis Group
Description
We present simulation results for the volume expansivity, isothermal compressibility, isobaric heat capacity, Joule-Thomson coefficient and speed of sound for carbon dioxide (CO 2 ) in the supercritical region, using the fluctuation method based on Monte Carlo simulations in the isothermal-isobaric ensemble. We model CO 2 as a quadrupolar two-center Lennard-Jones fluid with potential parameters reported in the literature, derived from vapor-liquid equilibria (VLE) of CO 2 . We compare simulation results with an equation of state (EOS) for the two-center Lennard-Jones plus point quadrupole (2CLJQ) fluid and with a multiparametric EOS adjusted to represent CO 2 experimental data. It is concluded that the VLE-based parameters used to model CO 2 as a quadrupolar two-center Lennard-Jones fluid (both simulations and EOS) can be used with confidence for the prediction of thermodynamic properties, including …
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Scholar articles
CM Colina, CG Olivera-Fuentes, FR Siperstein, M Lisal… - Molecular Simulation, 2003