Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide

Fluid Phase Equilibria

Volumn 127, Issue 1-2, 1997, Pages 251-261

  Iwai, Yoshio ^a   Higashi, Hidenori ^a   Uchida, Hirohisa ^a   Arai, Yasuhiko ^a  

^a KYUSHU UNIVERSITY   (Japan)

Author keywords

2 Naphthol; Computer simulation; Diffusion coefficient; Lennard Jones; Molecular dynamics; Naphthalene; Supercritical carbon dioxide

Indexed keywords

CALCULATIONS; CARBON DIOXIDE; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULES; MONTE CARLO METHODS; NAPHTHALENE; PRESSURE; SUPERCRITICAL FLUID EXTRACTION;

INTERMOLECULAR INTERACTION; NAPHTHOL; SUPERCRITICAL CARBON DIOXIDE;

DIFFUSION IN GASES;

EID: 0030822314     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0378-3812(96)03139-1     Document Type: Article

References (23)

1. Angus, S., Armstrong, B. and de Reuck, K.M., 1976. Carbon Dioxide: International Thermodynamic Tables of the Fluid State-3, Pergamon Press, New York.
2. Brown, D. and Clarke, H.R., 1984. A comparison of constant energy, constant temperature and constant pressure ensembles in molecular dynamics simulations of atomic liquids. Mol. Phys., 51: 1243-1252.
3. Debenedetti, P.G. and Reid, R.C., 1984. Diffusion and mass transfer in supercritical fluids. AIChE J., 32: 2034-2046.
4. Etesse, P., Zega, J.A. and Kobayashi, R., 1992. High pressure nuclear magnetic resonance measurement of spin-lattice relaxation and self-diffusion in carbon dioxide. J. Chem. Phys., 97: 2022-2029.
5. Fowler, L., Trump, W.N. and Vogler, C.E., 1968. Vapor pressure of naphthalene. New measurements between 40°C and 180°C. J. Chem. Eng. Data, 13: 209-210.
6. 4 mixtures. Mol. Sim., 7: 221-239.
7. Iomtev, M.B. and Tsekhanskaya, Y.V., 1964. Diffusion of naphthalene in compressed ethylene and carbon dioxide. Russ. J. Phys. Chem., 38: 485-487.
8. Iwai, Y., Koga, Y., Hata, Y., Uchida, H. and Arai, Y., 1995. Monte Carlo simulation of solubilities of naphthalene in supercritical carbon dioxide. Fluid Phase Equilibria, 104: 403-412.
9. Jolly, D.L. and Bearman, R.J., 1980. Molecular dynamics simulation of the mutual and self diffution coefficients in Lennard-Jones liquid mixtures. Mol. Phys., 41: 137-147.
10. Katagiri, M., Matsumoto, S. and Tanaka, M., 1993. M.D. simulation of short-range order among molecules in supercritical dilute solution: solvation structure around solute molecule. In M. Doyama, J. Kihara, M. Tanaka and R. Yamamoto (Eds.), Computer aided innovation of new materials II, Elsevier, Amsterdam, pp. 279-282.
11. Knaff, G. and Schlünder, E.U., 1987. Diffusion coefficients of naphthalene and caffeine in supercritical carbon dioxide. Chem. Eng. Process., 21: 101-105.
12. Lamb, D.M., Adamy, S.T., Woo, K.W. and Jonas, J., 1986. Transport and relaxation of naphthalene in supercritical fluids. J. Phys. Chem., 93: 5002-5005.
13. Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H. and Teller, E., 1953. Equation of state calculations by fast computing machines. J. Chem. Phys., 21: 1087-1093.
14. Nicolas, J.J., Gubbins, K.E., Streett, W.B. and Tildesley, D.J., 1979. Equation of state for the Lennard-Jones fluid. Mol. Phys., 37: 1429-1454.
15. O'hern, Jr., H.A. and Martin, J.J., 1955. Diffusion in carbon dioxide at elevated pressures. Ind. Eng. Chem., 47: 2081-2087.
16. Pas, M.F. and Zwolinski, B.J., 1991. Computation of the transport coeffisients of binary mixtures of argon-krypton, krypton-xenon, and argon-xenone by molecular dynamics. Mol. Phys., 73: 483-494.
17. Perry, R.H., Green, D.W. and Maloney, J.O., (Eds.), 1984. Perry's Chemical Engineering's Handbook, 6th edn., McGraw-Hill, New York.
18. Reid, B.C., Prausnitz, J.M. and Poling, B.E., 1987. The Properties of Gases and Liquids, 4th edn., McGraw-Hill, New York.
19. Schmitt, W.J. and Reid, R.C., 1986. Solubulity of monofunctional organic solids in chemically diverse supercritical fluids. J. Chem. Eng. Data, 31: 204-212.
20. 12 in liquid model mixtures. A molecular dynamics study based on Lennard-Jones (12-6) potentials. II. Lorentz-Berthelot mixtures. Mol. Phys., 52: 1029-1042.
21. 2 by a recycle technique. Fluid Phase Equilibria, 34: 37-47.
22. Tsekhanskaya, Y.V., lomtev, M.B. and Mushkina, E.V., 1964. Solubilities of naphthalene in ethylene and carbon dioxide under pressure. Russ. J. Phys. Chem., 38: 1173-1176.
23. Widom, B., 1963. Some topics in the theory of fluids. J. Chem. Phys., 39: 2808-2812.