Theoretical studies of energetics and diffusion of aromatic compounds in supercritical carbon dioxide

Industrial and Engineering Chemistry Research

Volumn 39, Issue 1, 2000, Pages 227-235

  Coelho, L A Ferreira ^a,b   Marchut, A ^a,b,c   De Oliveira, J V ^a,b   Balbuena, P B ^a,b  

^a University of South Carolina ^*  (United States)

^b FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^c UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CARBON DIOXIDE; COMPUTER SIMULATION; DIFFUSION IN GASES; ISOTHERMS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; TOLUENE;

SUPERCRITICAL CARBON DIOXIDE;

SUPERCRITICAL FLUIDS;

BENZENE; CARBON DIOXIDE; TOLUENE;

ARTICLE; CALCULATION; CHEMICAL INTERACTION; CHEMICAL REACTION; DENSITY; DIFFUSION; MOLECULAR INTERACTION; THEORY;

EID: 0033966944     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie990266i     Document Type: Article

References (46)

1. Brennecke, J. F.; Chateauneuf, J. E. Homogeneous organic reactions as mechanistic probes in supercritical fluids. Chem. Rev. 1999, 99, 433.
2. Jensen, F. Introduction to Computational Chemistry; Wiley: Chichester, U.K., 1999.
3. Molecular Dynamics: from classical to quantum methods; Balbuena, P. B., Seminario, J. M., Eds.; Elsevier Science: Amsterdam, The Netherlands, 1999; Vol. 7.
4. Simons, J.; Nichols, J. Quantum mechanics in chemistry; Oxford University Press: New York, 1997.
5. Foresman, J. B.; Frisch, A. Exploring chemistry with electronic structure methods, 2nd ed.; Gaussian, Inc.: Pittsburgh, 1996.
6. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, U.K., 1990.
7. Frenkel, D.; Smit, B. Understanding Molecular Simulation: From Algorithms to Applications; Academic Press: New York, 1996.
8. Haile, J. M. Molecular Dynamics Simulation; John Wiley & Sons: New York, 1992.
9. Balbuena, P. B.; Wang, L.; Li, T.; Derosa, P. A. Ab initio and molecular dynamics studies of cation-water interactions. In Molecular dynamics: from classical to quantum methods; Balbuena, P. B., Seminario, J. M., Eds.; Elsevier Science: Amsterdam, The Netherlands, 1999; Vol. 7; pp 431-469.
10. Yin, D.; Mackerell, A. D. Combined ab initio/empirical approach for optimization of Lennard-Jones parameters. J. Comput. Chem. 1998, 19, 334.
11. Israelachvilii, J. Intermolecular and surface forces; Academic Press: London, 1992.
12. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. CHARMM: A Program for Macromolecular Energy, Minimization and Dynamics Calculations. J. Comput. Chem. 1983, 4, 187-217.
13. Dariva, C.; Coelho, L. A. F.; Oliveira, J. V. A kinetic approach for predicting diffusivities in dense fluid mixtures. Fluid Phase Equilib. 1999, in press.
14. Suarez, J. J.; Bueno, J. L.; Medina, I. Determination of Binary Diffusion Coefficients of Benzenes and Derivatives in Supercritical Carbon Dioxide. Chem. Eng. Sci. 1993, 48, 2419.
15. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley & Sons: New York, 1986.
16. Recent Developments and Applications of Modern Density Functional Theory; Seminario, J. M., Ed.; Elsevier Science Publishers: Amsterdam, The Netherlands, 1996; Vol. 4.
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, Revision E.1; Gaussian Inc.: Pittsburgh, 1997.
18. 3+. J. Phys. Chem. 1987, 91, 3489.
19. Eggenberger, R.; Gerber, S.; Huber, H. The carbon dioxide dimer. Mol. Phys. 1991, 72, 433.
20. 2 dimer from the sub-Doppler infrared spectrum of the 2.7 μm Fermi diad. J. Chem. Phys. 1988, 88, 2125.
21. 2 dimer. Chem. Phys. Lett. 1987, 142, 265.
22. Wong, M. W. Vibrational frequency prediction using density functional theory. Chem. Phys. Lett. 1996, 256, 391.
23. Seminario, J. M.; Zacarias, A. G.; Tour, J. M. Theoretical interpretation of conductivity measurements of thiolane sandwiches. A molecular scale electronic controller. J. Am. Chem. Soc. 1998, 120, 3970-3974.
24. Smith, G. D.; Jaffe, R. L. Comparative study of force fields for benzene. J. Phys. Chem. 1996, 100, 9624.
25. Chipot, C.; Jaffe, R.; Maigret, B.; Pearlman, D. A.; Kollman, P. A. Benzene Dimer: A good model for π-π interactions in proteins - A comparison between the benzene and the toluene dimers in the gas phase and in aqueous solution. J. Am. Chem. Soc. 1996, 118, 11217-11224.
26. Hobza, P.; Selzle, H.; Schlag, E. W. Potential energy surface for the benzene dimer. Results of ab initio CCSD(T) calculations show two nearly isoenergetic structures: T-shaped and parallel displaced. J. Phys. Chem. 1996, 100, 18790-18794.
27. Hobza, P.; Engkvist, O.; Selzle, H. L.; Schlag, E. W. Benzene trimer and benzene tetramer and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies. J. Chem. Phys. 1999, 110, 5758.
28. Chialvo, A. A.; Debenedetti, P. G. Molecular dynamics study of solute-solute microstructure in attractive and repulsive supercritical mixtures. Ind. Eng. Chem. Res. 1992, 31, 1391.
29. Iwai, Y.; Higashi, H.; Uchida, H.; Arai, Y. Molecular dynamics simulation of diffusion coefficeints of naphthalene and 2-naphthol in supercritical carbon dioxide. Fluid Phase Equilib. 1997, 127, 251.
30. Liu, H.; Silva, C. M.; 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. 1998, 53, 2403.
31. Murthy, C. S.; Singer, K.; McDonald, I. R. Interaction site models for carbon dioxide. Mol. Phys. 1981, 44, 135-143.
32. Harris, J. G.; Yung, K. H. Carbon Dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model. J. Phys. Chem. 1995, 99, 12021-12024.
33. Powles, J. G. The liquid-vapor coexistence line for Lennard-Jones type fluids. Physica 1984, A126, 289-299.
34. Tom, J. W.; Debenedetti, P. G. Integral equation study of micostructure and solvation in model attractive and repulsive supercritical mixtures. Ind. Eng. Chem. Res. 1993, 32, 2118.
35. 2 and benzene. J. Phys. Chem. 1976, 64, 1288.
36. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035.
37. Casewit, C. J.; Colwell, K. S.; Rappe, A. K. Application of a universal force field to organic molecules. J. Am. Chem. Soc. 1992, 114, 10035.
38. Hoover, W. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 1985, 31, 1695.
39. Einstein, A. Investigations on the theory of the brownian movement; Dover: New York, 1926.
40. Dariva, C.; Coelho, L. A. F.; Oliveira, J. V. Predicting diffusivities in dense fluid mixtures. Braz. J. Chem. Eng. 1999.
41. Speedy, R. J. Diffusion in the hard-sphere fluid. Mol. Phys. 1987, 62, 509.
42. Souza, L. E. S.; Ben-Amotz, D. Optimized perturbed hard sphere expressions for the structure and thermodynamics of Lennard-Jones fluids. Mol. Phys. 1993, 78, 137.
43. Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramasay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods. J. Phys. Chem. Ref. Data 1979, 8, 619.
44. Handbook of Chemistry and Physics, 77th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 1997.
45. Reid, R. C.; Prausnitz, J. M.; Poling, B. E. The properties of gases and liquids, 4th ed.; McGraw-Hill: Boston, 1987.
46. Buckingham, A. D.; Disch, R. L. Proc. Royal Soc. London, A 1963, 272, 275.