MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION

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MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION ( molecular-simulation-studies-insupercritical-region )

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Matubayasi, N., and R. M. Levy. 1996. Thermodynamics of the Hydration Shell. 2. Excess Volume and Compressibility of a Hydrophobic Solute. J. Phys. Chem. 100:2681-2688. McQuarrie, D. A., and J. D. Simon. 1999. Molecular Thermodynamics. University Science Books,Sausalito,California. Moller, D., and J. Fischer. 1994. Determination of an effective intermolecular potential for carbon dioxide using vapour-liquid phase equilibria from NpT + test particle simulations. Fluid Phase Equilibria 100:35-61. Moore, J. W., and R. G. Pearson. 1982. Kinetics and mechanism. Wiley;New York. Murthy, C. S., S. F. Oshea, and I. R. Mcdonald. 1983. Electrostatic Interactions in Molecular-Crystals - Lattice-Dynamics of Solid Nitrogen and Carbon- Dioxide. Molecular Physics 50:531-541. Nakayama, H., K. i. Saitow, M. Sakashita, K. Ishii, and K. Nishikawa. 2000. Raman spectral changes of neat CO2 across the ridge of density fluctuation in supercritical region. Chemical Physics Letters 320:323-327. Nath, S. K., F. A. Escobedo, and J. J. de Pablo. 1998. On the simulation of vapor-- liquid equilibria for alkanes. The Journal of Chemical Physics 108:9905-9911. Nicolas, J. J., K. E. Gubbins, W. B. Streett, and D. J. Tildesley. 1979. Equation of State for the Lennard-Jones Fluid. Molecular Physics 37:1429-1454. Nieto-Draghi, C., T. de Bruin, J. Perez-Pellitero, J. B. Avalos, and A. D. Mackie. 2007. Thermodynamic and transport properties of carbon dioxide from molecular simulation. The Journal of Chemical Physics 126:064509-8. Nishikawa, K., and T. Morita. 2000. Inhomogeneity of molecular distribution in supercritical fluids. Chemical Physics Letters 316:238-242. Nishiumi, H., M. Fujita, and K. Agou. 1996. Diffusion of acetone in supercritical carbon dioxide. Fluid Phase Equilibria 117:356-363. Nishiumi, H., and T. Kubota. 2007. Fundamental behavior of benzene-CO2 mutual diffusion coefficients in the critical region of CO2. Fluid Phase Equilibria 261:146-151. O'Hern, H. A., and J. J. Martin. 1955. Diffusion in Carbon Dioxide at Elevated Pressures. Ind. Eng. Chem. 47:2081-2087. Okazaki, S., M. Matsumoto, I. Okada, K. Maeda, and Y. Kataoka. 1995. Density dependence of rotational relaxation of supercritical CF3H. The Journal of Chemical Physics 103:8594-8601. Panagiotopoulos, A. Z. 1987. Direct Determination of Phase Coexistence Properties of Fluids by Monte-Carlo Simulation in A New Ensemble 2. Molecular Physics 61:813-826. 156

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