Molecular dynamics study of the calcium ion transfer across the water/nitrobenzene interface

ChemPhysChem

Volumn 3, Issue 11, 2002, Pages 946-951

  Dos Santos, Daniel J V A ^a   Gomes, José A N F ^a  

^a UNIVERSITY OF PORTO   (Portugal)

Author keywords

Calcium; Dynamics; Hydration; Interfaces; Liquids; Molecular

Indexed keywords

CALCIUM; DYNAMICS; FREE ENERGY; HYDRATION; INTERFACES (MATERIALS); LIQUIDS; MOLECULAR DYNAMICS; MOLECULES;

CALCIUM ION TRANSFER; FIRST HYDRATION SHELL; HYDRATION SHELL; INCREASING FUNCTIONS; MOLECULAR; POTENTIAL OF MEAN FORCE; WATER MOLECULE; WATER/NITROBENZENE INTERFACE;

IONS;

CALCIUM ION; NITROBENZENE; WATER; CALCIUM; NITROBENZENE DERIVATIVE;

ARTICLE; CALCULATION; ENERGY TRANSFER; HYDRATION; ION TRANSPORT; MOLECULAR DYNAMICS; WATER LOSS; BIOLOGICAL MODEL; CHEMISTRY; DIFFUSION;

CALCIUM; DIFFUSION; MODELS, BIOLOGICAL; NITROBENZENES; WATER;

EID: 0037112723     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/1439-7641(20021115)3:11<946::AID-CPHC946>3.0.CO;2-M     Document Type: Article

References (44)

1. A. Pohorille, M. A. Wilson, J. Molec. Struct. 1993, 284, 271.
2. A. Popov, Electrodialysis Through Liquid Ion-Exchange Membranes and the Oil-Water Interface in Liquid-Liquid Interfaces: Theory and Methods (Eds.: A. G. Volkov, D. W. Deamer) CRC press, Boca Raton, FL, 1996.
3. I. Benjamin, Molecular Dynamics of Charge Transfer at the Liquid/Liquid Interface in Liquid-Liquid Interfaces: Theory and Methods (Eds.: A.G. Volkov, D.W. Deamer) CRC press, Boca Raton, FL, 1996.
4. F. Reymond, D. Fermin, H. J. Lee, H. H. Girault, Electrochim. Acta 2000, 45, 2647.
5. P. F. Brevet, H. H. Girault, Second Harmonic Generation at Liquid/Liquid Interfaces in Liquid-Liquid Interfaces: Theory and Methods (Eds.: A.G. Volkov, D. W. Deamer) CRC press, Boca Raton, FL, 1996.
6. D. M. Mitrinovic, Z. Zhang, S. M. Williams, Z. Huang, M. L. Schlossman, J. Phys. Chem. B 1999, 103, 1779.
7. I. Benjamin, J. Chem. Phys. 1992, 96, 577.
8. I. Benjamin, Chem. Phys 1994, 180, 287.
9. P. A. Fernandes, M. N. D. S. Cordeiro, J. A. N. F. Gomes, J. Phys. Chem. B 1999, 103, 8930.
10. L. X. Dang, J. Phys. Chem. B 1999, 103, 8195.
11. P. A. Fernandes, M. N. D. S. Cordeiro, J. A. N. F. Gomes, J. Phys. Chem. B 2000, 104, 2278.
12. L. X. Dang, J. Phys. Chem. B 2001, 105, 804.
13. T.-M. Chang, L. X. Dang, J. Chem. Phys. 1998, 108, 818.
14. M. Lauterbach, E. Engler, N. Muzet, L. Troxler, G. Wipff, J. Phys. Chem. B 1998, 102, 245.
15. P. Vanýsek, Electrochim. Acta 1995, 40, 2841.
16. Y. Marcus, Electrochim. Acta 1998, 44, 91.
17. Z. Samec, Electrochim. Acta 1998, 44, 85.
18. V. Mareček, Z. Samec, Anal. Chim. Acta 1983, 151, 265.
19. T. Osakai, A. Ogata, K. Ebina, J. Phys. Chem. B 1997, 101, 8341.
20. H. J. Berendsen, J. P. M. Postma, W. F. van Gunsteren, J. Hermans in Intermolecular Forces (Ed.: B. Pullman) Reidel, Dordrecht, 1981.
21. R. A. D. MacKerell, Jr., et al., J. Phys. Chem. B 1998, 102, 3586.
22. D. Michael, I. Benjamin, J. Electroanal. Chem. 1998, 450, 335.
23. J.-P. Ryckaert, G. Ciccotti, H. J. C. Berendsen, J. Comp. Phys. 1977, 23, 327.
24. J. Aqvist, J. Phys. Chem. 1990, 94, 8021.
25. DL POLY ver. 2.11, D. W. Forrester, W. Smith, CCLRC Daresbury Laboratory, 1998.
26. S. Nosé, Molecular Dynamics Simulations at Constant Temperature and Pressure in Computer Simulation in Materials Science (Eds.: M. Meyer, V. Pontikis) Kluwer Academic, Dordrecht, 1991.
27. W. G. Hoover, Phys. Rev. A 1985, 31, 1695.
28. S. Melchionna, G. Ciccotti, B. L. Holian, Mol. Phys. 1993, 78, 533.
29. Y. Zhang, S. E. Feller, B. R. Brooks, R. W. Pastor, J. Chem. Phys. 1995, 103, 10252.
30. D. P. Tieleman, J. C. Berendsen, J. Phys. Chem. 1996, 105, 4871.
31. M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids, Oxford University Press, Oxford, 1990.
32. J. E. Roberts, J. Schnitker, J. Chem. Phys. 1994, 101, 5024.
33. F. Figueirido, G. S. D. Buono, R. M. Levy, J. Chem. Phys. 1995, 103, 6133.
34. J. E. Roberts, J. Schnitker, J. Phys. Chem. 1995, 99, 1322.
35. E. Paci, G. Ciccotti, M. Ferrario, R. Kapral, Chem. Phys. Lett. 1991, 176, 581.
36. R. C. Weast, Handbook of Chemistry and Physics, CRC Press, Boca Raton, FL, 1990.
37. J. Rais, M. Kyrs, M. Pivoňková, J. Inorg. Nucl. Chem. 1968, 30, 611.
38. T. Iwachido, M. Minami, M. Kimura, A. Sadakane, M. Kawasaki, K. Tôei, Bull. Chem. Soc. Jpn. 1980, 53, 703.
39. K. Schweighofer, I. Benjamin, J. Phys. Chem. A 1999, 103, 10274.
40. C. Sánchez, E. Leiva, S. A. Dassie, A. M. Barruzzi, Bull. Chem. Soc. Jpn. 1998, 71, 549.
41. M. H. Abraham, I. Liszi, J. Inorg. Nucl. Chem. 1981, 43, 143.
42. C. G. Sánchez, Ph.D. Thesis, Universidad Nacional de Córdoba (Argentina), 2000.
43. Y. Cheng, D. J. Schiffrin, J. Electroanal. Chem. 1996, 409, 9.
44. R A. Fernandes, M. N. D. S. Cordeiro, J. A. N. F. Gomes, J. Phys. Chem. B 2001, 105, 981.