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412 C.M. COLINA et al. Acknowledgements This work was supported in part by the STC Program of the National Science Foundation under Agreement No. CHE 9876674, and by the Grant Agency of the Czech Republic under Grant No. 203/02/0805. References [1] Kronome, G., Kristo ́f, T., Liszi, J. and Szalai, I. (1999) “Heat capacities of two-centre Lennard – Jones fluid from NpT ensemble Monte Carlo simulations”, Fluid Phase Equilib. 155, 157. [2] Mo ̈ ller, D. and Fischer, J. (1994) “Determination of an effective intermolecular potential for carbon-dioxide using vapor liquid-phase equilibria from NPT plus test particle simu- lations”, Fluid Phase Equilib. 100, 35. [3] Mecke, M., Mu ̈ ller, A., Winkelmann, J. and Fischer, J. (1997) “An equation of state for two-center Lennard – Jones fluids”, Int. J. Thermophys. 18(3), 683. [4] Mecke, M., Mu ̈ ller, A., Winkelmann, J. and Fischer, J. (1998) “Erratum 2”, Int. J. Thermophys. 19(5), 1495. [5] Saager, B. and Fischer, J. (1992) “Construction and application of physically based equations of state Part II. The dipolar and quadrupolar contributions to the Helmholtz energy”, Fluid Phase Equilib. 72, 67. [6] Span, R. and Wagner, W. (1996) “A new equation of state for carbon dioxide covering the fluid region from the triple-point temperature to 1100 K at pressures up to 800 MPa”, J. Phys. Chem. Ref. Data 25, 1509. [7] Harris, J.G. and Yung, K.H. (1995) “Carbon dioxide’s liquid– vapor coexistence curve and critical properties as predicted by a simple molecular model”, J. Phys. Chem. 99, 12021. [8] Potoff, J.J., Errington, J.R. and Panagiotopoulos, A.Z. (1999) “Molecular simulations of phase equilibria for mixtures of polar and non-polar components”, Mol. Phys. 97, 1073. [9] Vrabec, J., Stoll, J. and Hasse, H. (2001) “A set of molecular models for symmetric quadrupolar fluids”, J. Phys. Chem. B 105, 12126. [10] Singer, K., Taylor, A. and Singer, J.V.L. (1977) “Thermo- dynamic and structural properties of liquids modeled by 2- Lennard – Jones centers pair potentials”, Mol. Phys. 33, 1757. [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] Murthy, C.S., O’Shea, S.F. and McDonald, I.R. (1983) “Electrostatic interactions in molecular crystals. Lattice dynamics of solid nitrogen and carbon dioxide”, Mol. Phys. 50, 531. Yang, J., Ren, Y., Tian, A. and Sun, H. (2000) “COMPASS force field for 14 inorganic molecules, He, Ne, Ar, Kr, Xe, H2, O2, N2, NO, CO, CO2, NO2, CS2, and SO2, in liquid phases”, J. Phys. Chem. B 104, 4951. Potoff, J.J. and Siepmann, J.I. (2000) “Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitro- gen”, AICHE J. 47(7), 1676. Fotouh, K. and Shukla, K. (1997) “Effect of quadrupole moment on excess properties of binary 2CLJQ mixtures from molecular dynamics simulation: model and real mixtures”, Fluid Phase Equilib. 135, 35. Vrabec,J.andFischer,J.(1997)“Vapor–liquidequilibriaofthe ternary mixture CH4 þ C2H6 þ CO2 from molecular simu- lation”, AIChE J. 43, 212. Vrabec, J. and Fischer, J. (1996) “Vapor – liquid equilibria of binary mixtures containing methane, ethane, and carbon dioxide from molecular simulation”, Int. J. Thermophys. 17, 889. De Santis, A., Frattini, R., Gazzillo, D. and Sampoli, M. (1987) “The potential model dependence of the neutron radial and partial distribution functions for liquid CO2”, Mol. Phys. 60, 21. Chen, B., Siepmann, J.I. and Klein, M.L. (2001) “Direct Gibbs ensemble Monte Carlo simulations for solid – vapor phase equilibria: applications to Lennard – Jonesium and carbon dioxide”, J. Phys. Chem. B 105, 9840. Colina, C.M., L ́ısal, M., Siperstein, F.R. and Gubbins, K.E. (2002) “Accurate CO2 Joule – Thomson inversion curve by molecular simulations”, Fluid Phase Equilib. 202, 253. McQuarrie, D.A. (1976) Statistical Mechanics (HarperCollins, New York). Lagache, M., Ungerer, P., Boutin, A. and Fuchs, A.H. (2001) “Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation”, PCCP 3, 4333. Kronome, G., Liszi, J. and Szalai, I. (1998) “Monte Carlo simulation of some thermophysical properties of two-centre Lennard – Jones fluids along the vapour – liquid equilibrium curve”, Mol. Phys. 93, 279. Stoll, J., Vrabec, J., Hasse, H. and Fischer, J. (2001) “Comprehensive study of the vapour–liquid equilibria of the pure two-centre Lennard – Jones plus pointquadrupole fluid”, Fluid Phase Equilib. 179, 339.PDF Image | Thermal Properties of Supercritical Carbon Dioxide
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