Advanced dielectric continuum model of preferential solvation

Journal of Chemical Physics

Volumn 130, Issue 2, 2009, Pages

  Basilevsky, Mikhail ^a   Odinokov, Alexey ^a   Nikitina, Ekaterina ^b   Grigoriev, Fedor ^c   Petrov, Nikolai ^a   Alfimov, Mikhail ^a  

^a PHOTOCHEMISTRY CENTER   (Russian Federation)

^b INSTITUTE OF APPLIED MECHANICS   (Russian Federation)

^c MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY MIXTURES; CONTINUUM MECHANICS; DIMETHYL SULFOXIDE; DYNAMICS; IONS; MOLECULAR DYNAMICS; ORGANIC SOLVENTS; PROGRAMMING THEORY; SOLVATION; SOLVENTS;

BINARY SYSTEMS; CONTINUUM DESCRIPTION; CONTINUUM MODELING; DENSITY-FUNCTIONAL (DF); DIELECTRIC CONTINUUM MODEL (DCM); DIELECTRIC PERMITTIVITIES; ESSENTIAL FEATURE; LOCAL DENSITY AUGMENTATION; LOCAL EQUILIBRIUM; MD SIMULATIONS; PARAMETRIZATION; SIMULATION RESULTS; SOLVATION EFFECTS; SOLVATION SHELLS; SOLVENT COMPOSITIONS; SOLVENT DENSITIES; SOLVENT MIXTURES;

DENSITY FUNCTIONAL THEORY;

EID: 58449108328     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3010706     Document Type: Article

References (29)

1. M. Basilevsky, A. Odinokal, E. Nikitina, F. Grigoriev, N. Petrov, and M. Alfimov, J. Chem. Phys. JCPSA6 0021-9606 130, 024504 (2009).
2. P. J. Suppan, J. Photochem. Photobiol., A JPPCEJ 1010-6030 10.1016/1010-6030(90)87021-3 50, 293 (1990); C. Lerf and P. J. Suppan, J. Chem. Soc., Faraday Trans. JCFTEV 0956-5000 10.1039/ft9928800963 88, 963 (1992); P. J. Suppan, J. Chem. Soc., Faraday Trans. 1 JCFTAR 0300-9599 10.1039/f19878300495 83, 495 (1987).
3. M. Khajehpour and J. F. Kauffman, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0014519 104, 7151 (2000); M. Khajehpour, C. M. Welch, K. A. Kleiner, and J. F. Kauffman, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp010825a 105, 5372 (2001).
4. A. A. Rashin and B. Honig, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100272a006 89, 5588 (1985).
5. B. Roux, H. Yu, and M. Karplus, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100374a057 94, 4683 (1990).
6. C. S. Babu and C. Lim, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1331355 114, 889 (2001).
7. T. Grycuk, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1595641 119, 4817 (2004).
8. M. Wojciechowski and B. Lesyng, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp046748b 108, 18368 (2004).
9. M. Gruziel, W. R. Rudnicki, and B. Lesyng, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2828192 128, 064503 (2008).
10. A. A. Kornyshev, in The Chemical Physics of Solvation, edited by, R. R. Dogonadze, E. Kolman, A. A. Kornyshev, and, J. Ulstrup, (Elsevier, Amsterdam, 1985), Pt., P. 77.
11. M. V. Fedorov and A. A. Kornyshev, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970601110316 105, 1 (2007).
12. M. V. Basilevsky and D. Parsons, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476357 108, 9107 (1998).
13. J.-K. Hyun, C. S. Babu, and T. Ichiye, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100014a046 99, 5187 (1995); J.-K. Hyun and T. Ichiye, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp9701404 101, 3596 (1997); J.-K. Hyun and T. Ichiye, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476650 109, 1074 (1998).
14. J. S. Rowlinson and B. Widom, Molecular Theory of Capillarity (Clarendon, Oxford, 1982).
15. K. Lum, D. Chandler, and J. D. Weeks, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp984327m 103, 4570 (1999); P. Rein ten Wolde, S. X. Sun, and D. Chandler, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.65.011201 65, 011201 (2001).
16. G. Sitnikov, M. Taran, A. Muryshev, and S. Nechaev, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2172603 124, 094501 (2006).
17. J. C. Kirkwood, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1749911 4, 592 (1936); J. C. Kirkwood, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1750343 7, 911 (1939).
18. H. Frohlich, Theory of Dielectrics (Oxford University Press, London, 1949).
19. F. Booth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1748233 19, 391 (1951).
20. G. Stell, Adv. Chem. Phys. ADCPAA 0065-2385 48, 183 (1981).
21. P. Madden and D. Kivelson, Adv. Chem. Phys. ADCPAA 0065-2385 10.1002/9780470142806.ch5 56, 467 (1984).
22. F. O. Raineri, H. Resat, B.-C. Perng, F. Hirata, and H. L. Freidman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466627 100, 1477 (1994).
23. I. G. Medvedev, Electrochim. Acta ELCAAV 0013-4686 10.1016/j.electacta. 2003.07.002 49, 207 (2007).
24. C. Oostenbrink, A. Villa, A. E. Mark, and W. F. van Gunsteren, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20090 25, 1656 (2004); L. X. Dang and B. Garrett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465203 99, 2972 (1993).
25. M. V. Vener, I. V. Leontyev, and M. V. Basilevsky, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1605945 119, 8038 (2003); M. V. Vener, A. V. Tovmash, I. V. Rostov, and M. V. Basilevsky, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp063628q 110, 21950 (2006); E. A. Nikitina, A. V. Odinokov, F. G. Grigoriev, M. V. Basilevsky, A. A. Khlebunov, V. A. Sazhnikov, and M. V. Alfimov, J. Phys. Chem. B JPCBFK 1089-5647 111, 3959 (2007).
26. W. L. Jorgensen, J. P. Ulmschneider, and J. Tirado-Rivers, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0484579 108, 16264 (2004).
27. Y. Marcus, M. J. Kamlet, and R. W. Taft, J. Phys. Chem. JPCHAX 0022-3654 92, 3616 (1988).
28. S. A. Egorov, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481999 113, 1950 (2000); S. A. Egorov, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1431583 116, 2004 (2002).
29. S. Nugent and B. M. Ladanyi, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1630301 120, 874 (2004); S. Nugent and B. M. Ladanyi, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2148967 124, 044505 (2006).