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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Harris, J. G., and K. H. Yung. 1995. Carbon Dioxides Liquid-Vapor Coexistence Curve and Critical Properties As Predicted by A Simple Molecular-Model. J. Phys. Chem. 99:12021-12024. Hauthal, W. H. 2001. Advances with supercritical fluids [review] 1. Chemosphere 43:123-135. Higashi, H., Y. Iwai, and Y. Arai. 2000. Calculation of Self-Diffusion and Tracer Diffusion Coefficients near the Critical Point of Carbon Dioxide Using Molecular Dynamics Simulation. Ind. Eng. Chem. Res. 39:4567-4570. Hirst, D. M. 1985. Potential Energy Surface. Taylor&Francis, London. Hloucha, M., and U. K. Deiters. 1998. Monte Carlo study of the thermodynamic properties and the static dielectric constant of liquid trifluoromethane. Fluid Phase Equilibria 149:41-56. Ikushima, Y., N. Saito, and M. Arai. 1992. Supercritical carbon dioxide as reaction medium: examination of its solvent effects in the near-critical region. J. Phys. Chem. 96:2293-2297. Iwai, Y., H. Higashi, H. Uchida, and Y. Arai. 1997. Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide. Fluid Phase Equilibria 127:251-261. Jenner, G. 2002. High-pressure mechanistic delineation based on activation volumes. Journal of Physical Organic Chemistry 15:1-13. Jorgensen, W. L., D. S. Maxwell, and J. Tirado-Rives. 1996. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids. J. Am. Chem. Soc. 118:11225-11236. Jorgensen, W. L., and J. Tirado-Rives. 1996. Monte Carlo vs Molecular Dynamics for Conformational Sampling. J. Phys. Chem. 100:14508-14513. Jorgensen, W. L. 1981. Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water. J. Am. Chem. Soc. 103:335-340. Jorgensen, W. L., J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein. 1983. Comparison of simple potential functions for simulating liquid water. The Journal of Chemical Physics 79:926-935. Jorgensen, W. L., J. D. Madura, and C. J. Swenson. 1984. Optimized intermolecular potential functions for liquid hydrocarbons. J. Am. Chem. Soc. 106:6638-6646. Kajimoto, O. 1999. Solvation in Supercritical Fluids: Its Effects on Energy Transfer and Chemical Reactions. Chem. Rev. 99:355-390. 154

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