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Molecular Simulation, Vol. 29 (6–7), June 2003, pp. 405–412 Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations C.M. COLINAa,b,*, C.G. OLIVERA-FUENTESa, F.R. SIPERSTEINb, M. L ́ISALc,d and K.E. GUBBINSb aTADiP Group, Thermodynamics and Transport Phenomena Department, Simo ́n Bol ́ıvar University, Apartado Postal 89000, Caracas 1080, Venezuela; bChemical Engineering Department, North Carolina State University, Raleigh, NC 27695, USA; cE. Ha ́la Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Prague, Czech Republic; dDepartment of Physics, J. E. Purkyne University, 400 96 Usti n. Lab., Czech Republic (Received September 2002; In final form January 2003) We present simulation results for the volume expansi- vity, isothermal compressibility, isobaric heat capacity, Joule – Thomson coefficient and speed of sound for carbon dioxide (CO2) in the supercritical region, using the fluctuation method based on Monte Carlo simu- lations in the isothermal–isobaric ensemble. We model CO2 as a quadrupolar two-center Lennard – Jones fluid with potential parameters reported in the literature, derived from vapor–liquid equilibria (VLE) of CO2. 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 CO2 experimental data. It is concluded that the VLE-based parameters used to model CO2 as a quadrupolar two-center Lennard – Jones fluid (both simulations and EOS) can be used with confidence for the prediction of thermodynamic properties, includ- ing those of industrial interest such as the speed of sound or Joule – Thomson coefficient, for CO2 in the supercriti- cal region, except in the extended critical region. Keywords: Fluctuations; Carbon dioxide; 2CLJQ; Joule–Thomson coefficient; Speed of sound INTRODUCTION Simulation methods that make use of force fields, parameterized on the basis of quantum mechanical calculations and/or experimental measurements, offer an immediate and practical alternative for the prediction of the properties of molecular fluids. The quality of a given force field model depends on its simplicity and transferability beyond the set of conditions that were used for the parameterization. Transferability may imply that the force field parameters for a given interaction site can be used in different molecules (e.g. the parameters used to describe a methyl group should be applicable in many organic molecules), or that the force field is transferable to different state points (e.g. pressure, temperature or composition) and to different proper- ties (e.g. thermodynamic, structural or transport). In general, for pure components, the transfer- ability of a force field to different state points is tested against vapor – liquid equilibria (VLE), heats of vaporization, second virial coefficients and the prediction of mixture properties. Some work has focused on the evaluation of heat capacities from fluctuations in molecular simulations [1], since heat capacities are derivatives of the basic thermo- dynamic functions, and are usually not taken into account when obtaining model parameters from experimental data. In this work, we are interested in applying the two-center Lennard–Jones plus point quadrupole (2CLJQ) model for carbon dioxide (CO2), with VLE-based parameters proposed by Mo ̈ ller and Fischer [2], to the computation of volumetric and thermal properties of CO2 at supercritical conditions. The molecular simulation results are compared to an analytical equation of state (EOS), hereafter called the 2CLJQ EOS [3–5], and with the Span–Wagner [6] EOS. The 2CLJQ EOS is based on the Boublik– Nezbeda EOS and simulation results for two-center Lennard – Jones and 2CLJQ fluids. The Span – Wagner EOS is the current standard for CO2 and it is accepted as essentially equivalent to experimental data. *Corresponding author. Address: Chemical Engineering Department, North Carolina State University, Raleigh, NC 27695, USA. E-mail: ccolina@eos.ncsu.edu ISSN 0892-7022 print/ISSN 1029-0435 online q 2003 Taylor & Francis Ltd DOI: 10.1080/0892702031000117135PDF Image | Thermal Properties of Supercritical Carbon Dioxide
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