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Volumn 16, Issue 3, 1999, Pages 319-328

Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); DIFFUSION; ETHANE; ETHYLENE; MOLECULAR DYNAMICS; NUMERICAL METHODS; PERTURBATION TECHNIQUES; PROPANE; SULFUR COMPOUNDS; THERMOSTATS;

EID: 0032599108     PISSN: 01046632     EISSN: None     Source Type: Journal    
DOI: 10.1590/s0104-66321999000300010     Document Type: Article
Times cited : (13)

References (27)
  • 2
    • 0000919026 scopus 로고
    • Relationship between the Hard Sphere Fluid and Fluids with Realistic Repulsive Forces
    • Andersen, H.C.; Weeks, J.D. and Chandler, D., Relationship Between the Hard Sphere Fluid and Fluids with Realistic Repulsive Forces, Phys. Rev., A4:1597-1607 (1971).
    • (1971) Phys. Rev. , vol.A4 , pp. 1597-1607
    • Andersen, H.C.1    Weeks, J.D.2    Chandler, D.3
  • 3
    • 0011360832 scopus 로고
    • Self-Diffusion in Gaseous and Liquid Ethylene
    • Arends, B.; Prins, K.O. and Trappeniers, N.J., Self-Diffusion in Gaseous and Liquid Ethylene, Physica A, 107:307-318 (1981).
    • (1981) Physica A , vol.107 , pp. 307-318
    • Arends, B.1    Prins, K.O.2    Trappeniers, N.J.3
  • 5
    • 36749105292 scopus 로고
    • Rough Hard Sphere Theory of the Self-Diffusion Constant for Molecular Liquids
    • Chandler, D., Rough Hard Sphere Theory of the Self-Diffusion Constant for Molecular Liquids, J. Chem. Phys., 62:1358-1363 (1975).
    • (1975) J. Chem. Phys. , vol.62 , pp. 1358-1363
    • Chandler, D.1
  • 6
    • 0020545482 scopus 로고
    • A Rough-Hard-Sphere Theory for Diffusion in Supercritical Carbon Dioxide
    • Chen, S.H., A Rough-Hard-Sphere Theory for Diffusion in Supercritical Carbon Dioxide, Chem. Eng. Sci., 38:655-660 (1983).
    • (1983) Chem. Eng. Sci. , vol.38 , pp. 655-660
    • Chen, S.H.1
  • 7
    • 0000425454 scopus 로고
    • 6 in the Supercritical Dense Fluid Region
    • 6 in the Supercritical Dense Fluid Region, J. Phys. Chem., 63:4606-4612 (1975).
    • (1975) J. Phys. Chem. , vol.63 , pp. 4606-4612
    • DeZwaan, J.1    Jonas, J.2
  • 8
    • 0002446895 scopus 로고
    • Advances and Challenges in the Kinetic Theory of Gases
    • Dorfman, J.R., Advances and Challenges in the Kinetic Theory of Gases, Physica A 106:77-101 (1981).
    • (1981) Physica A , vol.106 , pp. 77-101
    • Dorfman, J.R.1
  • 10
    • 0001194563 scopus 로고
    • High Pressure Nuclear Magnetic Resonance Measurement of Spin-Lattice Relaxation and Self-Diffusion in Carbon Dioxide
    • Etesse, P.; Zega, J.A. and Kobayashi, R., High Pressure Nuclear Magnetic Resonance Measurement of Spin-Lattice Relaxation and Self-Diffusion in Carbon Dioxide, J. Chem. Phys., 97:2022-2029 (1992).
    • (1992) J. Chem. Phys. , vol.97 , pp. 2022-2029
    • Etesse, P.1    Zega, J.A.2    Kobayashi, R.3
  • 12
    • 0001538909 scopus 로고
    • Canonical Dynamics: Equilibrium Phase-Space Distribution
    • Hoover, W.G., Canonical Dynamics: Equilibrium Phase-Space Distribution, Phys. Rev. A, 34:2499-2503 (1985).
    • (1985) Phys. Rev. A , vol.34 , pp. 2499-2503
    • Hoover, W.G.1
  • 13
    • 33646645973 scopus 로고
    • Constant Pressure Equation of Motion
    • Hoover, W.G., Constant Pressure Equation of Motion, Phys. Rev. A, 34:2499-2503 (1986).
    • (1986) Phys. Rev. A , vol.34 , pp. 2499-2503
    • Hoover, W.G.1
  • 14
    • 0030822314 scopus 로고    scopus 로고
    • Molecular Dynamics Simulation of Diffusion Coefficients of Naphthalene and 2-Naphthol in Supercritical Carbon Dioxide
    • Iwai, Y.; Higashi, H.; Uchida, H. and Arai, Y., Molecular Dynamics Simulation of Diffusion Coefficients of Naphthalene and 2-Naphthol in Supercritical Carbon Dioxide, Fluid Phase Equilibria, 127:251-261 (1997).
    • (1997) Fluid Phase Equilibria , vol.127 , pp. 251-261
    • Iwai, Y.1    Higashi, H.2    Uchida, H.3    Arai, Y.4
  • 15
    • 0031105247 scopus 로고    scopus 로고
    • Predicting the Diffusion Coefficients in Supercritical Fluids
    • Liu, H. and Ruckenstein, E., Predicting the Diffusion Coefficients in Supercritical Fluids, Ind. Eng. Chem. Res., 36:888-895 (1997).
    • (1997) Ind. Eng. Chem. Res. , vol.36 , pp. 888-895
    • Liu, H.1    Ruckenstein, E.2
  • 16
    • 0032126275 scopus 로고    scopus 로고
    • Unified Approach to the Self-Diffusion Coefficients of Dense Fluids over Wide Ranges of Temperature and Pressure - Hard-Sphere, Square-Well, Lennard-Jones and Real Substances
    • Liu, H.; Silva, C.M. and Macedo, E.A., Unified Approach to the Self-Diffusion Coefficients of Dense Fluids over Wide Ranges of Temperature and Pressure - Hard-Sphere, Square-Well, Lennard-Jones and Real Substances, Chem. Eng. Sci., 53:(13), 2403-2422 (1998).
    • (1998) Chem. Eng. Sci. , vol.53 , Issue.13 , pp. 2403-2422
    • Liu, H.1    Silva, C.M.2    Macedo, E.A.3
  • 17
    • 0000169232 scopus 로고
    • An Algorithm for Least Squares Estimation of Nonlinear Parameters
    • Marquardt, D.W., An Algorithm for Least Squares Estimation of Nonlinear Parameters, J. Soc. Ind. Appl. Math, 11: 431-440. (1963).
    • (1963) J. Soc. Ind. Appl. Math , vol.11 , pp. 431-440
    • Marquardt, D.W.1
  • 19
    • 0003805905 scopus 로고
    • John Wiley & Sons Inc., New York
    • Medhi, J., Stochastic Processes, John Wiley & Sons Inc., New York (1994).
    • (1994) Stochastic Processes
    • Medhi, J.1
  • 22
    • 0030927238 scopus 로고    scopus 로고
    • An Evaluation of Density Corrections for Estimating Diffusivities in Liquids and Liquid Mixtures
    • Rocha, S.R.P.; Oliveira, J.V. and Rajagopal, K., An Evaluation of Density Corrections for Estimating Diffusivities in Liquids and Liquid Mixtures, Chem. Eng. Sci., 52:1097-1109 (1997).
    • (1997) Chem. Eng. Sci. , vol.52 , pp. 1097-1109
    • Rocha, S.R.P.1    Oliveira, J.V.2    Rajagopal, K.3
  • 23
    • 0031233333 scopus 로고    scopus 로고
    • Diffution and Viscosity Equations of State for a Lennard-Jones Fluid Obtained from Molecular Dynamics Simulations
    • Rowley, R.L. and Painter, M.M., Diffution and Viscosity Equations of State for a Lennard-Jones Fluid Obtained from Molecular Dynamics Simulations, International Journal of Thermophysics, 18, 1109-1121, (1997).
    • (1997) International Journal of Thermophysics , vol.18 , pp. 1109-1121
    • Rowley, R.L.1    Painter, M.M.2
  • 24
    • 0001251347 scopus 로고
    • Self-diffusion in the Compressed Fluid Lower Alkanes: Methane, Ethane, and Propane
    • Schmid, A.G.; Wappmann, S.; Has, M. and Ludemann, H.D., Self-diffusion in the Compressed Fluid Lower Alkanes: Methane, Ethane, and Propane, J. Chem. Phys., 94:5643-5649 (1991).
    • (1991) J. Chem. Phys. , vol.94 , pp. 5643-5649
    • Schmid, A.G.1    Wappmann, S.2    Has, M.3    Ludemann, H.D.4
  • 25
    • 84947138500 scopus 로고
    • Optimized Perturbed Hard Sphere Expressions for the Structure and Thermodynamics of Lennard-Jones Fluids
    • Souza, L.E.S. and Ben-Amotz, D., Optimized Perturbed Hard Sphere Expressions for the Structure and Thermodynamics of Lennard-Jones Fluids, Molec. Phys., 78:137-149 (1993).
    • (1993) Molec. Phys. , vol.78 , pp. 137-149
    • Souza, L.E.S.1    Ben-Amotz, D.2
  • 26
    • 84915412378 scopus 로고
    • Diffusion in the Hard Sphere Fluid
    • Speedy, R.J., Diffusion in the Hard Sphere Fluid, Molec. Phys., 62:509-515 (1987).
    • (1987) Molec. Phys. , vol.62 , pp. 509-515
    • Speedy, R.J.1
  • 27
    • 36849103820 scopus 로고
    • Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids
    • Weeks, J.D.; Chandler, D. and Andersen, H.C., Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids, J. Chem. Phys., 54:5237-5247 (1971).
    • (1971) J. Chem. Phys. , vol.54 , pp. 5237-5247
    • Weeks, J.D.1    Chandler, D.2    Andersen, H.C.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.