Grand canonical Monte Carlo simulation of hydration forces between nonorienting and orienting structureless walls

Journal of Chemical Physics

Volumn 117, Issue 13, 2002, Pages 6271-6280

  Hayashi, Tomohiro ^a   Pertsin, Alexander J ^a   Grunze, Michael ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CAVITATION; COMPUTER SIMULATION; DRYING; HYDROGEN BONDS; HYDROPHILICITY; HYDROPHOBICITY; MOLECULAR DYNAMICS; MONTE CARLO METHODS; OSCILLATIONS; STATISTICAL MECHANICS; SURFACES; VAN DER WAALS FORCES;

CAPILLARY EVAPORATION; CHEMICAL EQUILIBRIUM; CHEMICAL POTENTIAL; ELECTROSTATIC INTERACTION ENERGY; HYDRATION FORCES; STRUCTURELESS WALLS;

HYDRATION;

EID: 0036806503     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1504436     Document Type: Article

References (36)

1. J. Israelachvili and H. Wennerström, Nature (London) 379, 219 (1996).
2. E. A. Vogler, Adv. Colloid Interface Sci. 74, 69 (1998).
3. J. Israelachvili, Intermolecular and Surface Forces (Academic, London, 1992).
4. J. Lyklema, Fundamentals of Interface and Colloid Science I: Fundamentals (Academic, London, 1991).
5. J. Lyklema, Fundamentals of Interface and Colloid Science II: Solid-Liquid Interfaces (Academic, London, 1991).
6. R. P. Rand and V. A. Parsegian, Biochim. Biophys. Acta 778, 224 (1989).
7. V. A. Parsegian, Adv. Colloid Interface Sci. 16, 49 (1982).
8. N. A. Besseling, Langmuir 13, 2113 (1997).
9. R. Podgornik, J. Chem. Phys. 91, 5840 (1989).
10. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1993).
11. J. C. Shelley, and G. N. Patey, J. Chem. Phys. 102, 7656 (1995).
12. B. Svensson and C. E. Woodward, J. Chem. Phys. 100, 4575 (1994).
13. A. Wallqvist, and B. J. Berne, J. Phys. Chem. 99, 2893 (1995).
14. J. Forsman, B. Jönsson, and C. E. Woodward, J. Phys. Chem. 100, 15005 (1996).
15. J. Forsman, B. Jönsson, and T. Åkesson, J. Phys. Chem. B 102, 5082 (1998).
16. J. Forsman, C. E. Woodward, and B. Jönsson, J. Colloid Interface Sci. 195, 264 (1997).
17. K. Lum, D. Chandler, and J. D. Weeks, J. Phys. Chem. B 103, 4570 (1999).
18. D. M. Huang, P. L. Geissler, and D. Chandler, J. Phys. Chem. B 105, 6704 (2001).
19. P. G. Bolhuis and D. Chandler, J. Chem. Phys. 113, 8154 (2001).
20. A. Luzar, D. Bratko, and L. Blum, J. Chem. Phys. 86, 2955 (1987).
21. J. Forsman, C. E. Woodward, and B. Jönsson, Langmuir 13, 5459 (1997).
22. 2 are concerned. In both cases, the proton-donor group can also serve as a proton acceptor for the water molecule, so that the respective surfaces cannot formally be regarded as purely proton donating.
23. E. A. Vogler, in Water in Biomaterials Surface Science, edited by M. Morra (Wiley, New York, 2001), pp. 149-182.
24. R. Evans and U. M. B. Marconi, J. Chem. Phys. 86, 7138 (1987).
25. h as a hydropholicity/hydrophobicity criterion at long separations, can, however, be readily recognized both in real and computer experiments.
26. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
27. A. Wallqvist, Chem. Phys. Lett. 165, 437 (1990).
28. J. C. Shelley and G. N. Patey, Mol. Phys. 88, 385 (1996).
29. S. H. Lee and P. J. Rossky, J. Chem. Phys. 100, 3334 (1994).
30. R. L. C. Wang, H. J. Kreuzer, and M. Grunze, Phys. Chem. Chem. Phys. 2, 3613 (2000).
31. R. H. Swendsen and J.-S. Wang, Phys. Rev. Lett. 58, 86 (1987).
32. M. Mezei, Mol. Phys. 61, 565 (1987).
33. A. J. Pertsin and M. Grunze, Langmuir 16, 8829 (2000).
34. M. R. Stpleton and A. Panagiotopoulos, J. Chem. Phys. 92, 1285 (1990).
35. J. Hermans, A. Pathiaseril, and A. Anderson, J. Am. Chem. Soc. 110, 5982 (1988).
36. The difference in the statistical ensembles could introduce some discrepancy in view of the relatively small system size used in deriving the TIP 4P model (N = 125) (Ref. 26).