Surface properties of the polarizable Baranyai-Kiss water model

Journal of Chemical Physics

Volumn 136, Issue 11, 2012, Pages

  Kiss, Péter ^a   Darvas, Mária ^a,b   Baranyai, András ^a   Jedlovszky, Pál ^a,c,d  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b UNIVERSITÉ DE FRANCHE COMTÉ   (France)

^c INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^d EKF Department of Chemistry   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

CRITICAL POINTS; CRITICAL TEMPERATURES; GAUSSIANS; HARMONIC SPRINGS; INTERACTION POTENTIALS; LIQUID SURFACE; LIQUID VAPOR EQUILIBRIUM; MECHANICAL EQUILIBRIUM; MOLECULAR DYNAMICS SIMULATIONS; NEGATIVE CHARGE; NEW MODEL; POLARIZABLE MODEL; SATURATED VAPOR PRESSURE; SIMPLE POINT CHARGE; WATER MODELS; WATER POTENTIAL;

LIQUIDS; MOLECULAR DYNAMICS; SURFACE TENSION; VAPORS;

SURFACE PROPERTIES;

EID: 84859224221     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3692602     Document Type: Article

References (68)

1. P. Paricaud, M. Predota, A. A. Chialvo, and P. T. Cummings, J. Chem. Phys. 122, 244511 (2005). 10.1063/1.1940033 (Pubitemid 41012660)
2. H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004). 10.1063/1.1805516 (Pubitemid 40001719)
3. G. Lamoureux, A. D. MacKerell, and B. Roux, J. Chem. Phys. 119, 5185 (2003). 10.1063/1.1598191
4. A. Baranyai and P. T. Kiss, J. Chem. Phys. 133, 144109 (2010). 10.1063/1.3490660
5. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
6. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983). 10.1063/1.445869
7. L. B. Prtay, Gy. Hantal, P. Jedlovszky,. Vincze, and G. Horvai, J. Comput. Chem. 29, 945 (2008). 10.1002/jcc.20852 (Pubitemid 351473691)
8. Gy. Hantal, M. Darvas, L. B. Prtay, G. Horvai, and P. Jedlovszky, J. Phys.: Condens. Matter 22, 284112 (2010). 10.1088/0953-8984/22/28/284112
9. L. B. Prtay, P. Jedlovszky,. Vincze, and G. Horvai, J. Phys. Chem. B 112, 5428 (2008). 10.1021/jp711547e
10. L. B. Prtay, P. Jedlovszky, and G. Horvai, J. Phys. Chem. C 113, 18173 (2009). 10.1021/jp901832r
11. K. Pojjk, M. Darvas, G. Horvai, and P. Jedlovszky, J. Phys. Chem. C 114, 12207 (2010). 10.1021/jp101442m
12. L. B. Prtay, P. Jedlovszky, and G. Horvai, J. Phys. Chem. C 114, 21681 (2010). 10.1021/jp109227j
13. P. Linse, J. Chem. Phys. 86, 4177 (1987). 10.1063/1.451877
14. I. Benjamin, J. Chem. Phys. 97, 1432 (1992). 10.1063/1.463219
15. A. S. Pandit, D. Bostick, and M. L. Berkowitz, J. Chem. Phys. 119, 2199 (2003). 10.1063/1.1582833
16. M. Jorge and M. N. D. S. Cordeiro, J. Phys. Chem. C 111, 17612 (2007). 10.1021/jp076178q (Pubitemid 350247238)
17. E. Chacn and P. Tarazona, Phys. Rev. Lett. 91, 166103 (2003). 10.1103/PhysRevLett.91.166103
18. E. Chacn and P. Tarazona, J. Phys.: Condens. Matter 17, S3493 (2005). 10.1088/0953-8984/17/45/039 (Pubitemid 41605924)
19. J. Chowdhary and B. M. Ladanyi, J. Phys. Chem. B 110, 15442 (2006). 10.1021/jp060440y (Pubitemid 44318514)
20. A. P. Wilard and D. Chandler, J. Phys. Chem. B 114, 1954 (2010). 10.1021/jp909219k
21. L. B. Prtay, G. Horvai, and P. Jedlovszky, Phys. Chem. Chem. Phys. 10, 4754 (2008). 10.1039/b807299j
22. Gy. Hantal, P. Terleczky, G. Horvai, L. Nyulszi, and P. Jedlovszky, J. Phys. Chem. C 113, 19263 (2009). 10.1021/jp906290b
23. M. Darvas, L. B. Prtay, P. Jedlovszky, and G. Horvai, J. Mol. Liq. 153, 88 (2010). 10.1016/j.molliq.2009.06.004
24. M. Jorge, P. Jedlovszky, and M. N. D. S. Cordeiro, J. Phys. Chem. C 114, 11169 (2010). 10.1021/jp101035r
25. W. S. Benedict, N. Gailar, and E. K. Plyer, J. Chem. Phys. 24, 1139 (1956). 10.1063/1.1742731
26. T. R. Dyke and J. S. Muenter, J. Chem. Phys. 59, 3125 (1973). 10.1063/1.1680453
27. J. Verhoeven and A. Dymanus, J. Chem. Phys. 52, 3222 (1970). 10.1063/1.1673462
28. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
29. E. Lindahl, B. Hess, and D. van der Spoel, J. Mol. Model. 7, 306 (2001).
30. H. J. C. Berendsen, J. P. M. Postma, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984). 10.1063/1.448118
31. S. Miyamoto and P. A. Kollman, J. Comput. Chem. 13, 952 (1992). 10.1002/jcc.540130805
32. J. Alejandre, D. J. Tildesley, and G. A. Chapela, J. Chem. Phys. 102, 4574 (1995). 10.1063/1.469505
33. M. J. Louwerse and E. J. Baerends, Chem. Phys. Lett. 421, 138 (2006). 10.1016/j.cplett.2006.01.087
34. P. T. Kiss and A. Baranyai, On the pressure calculation for polarizable models in computer simulations., J. Chem. Phys. (in press).
35. L. Haar, J. S. Gallagher, and G. S. Kell, NBSNRC Steam Tables (Hemisphere, New York, 1984).
36. C. Vega and E. de Miguel, J. Chem. Phys. 126, 154707 (2007). 10.1063/1.2715577 (Pubitemid 46644954)
37. M. Ley-Koo and M. S. Green, Phys. Rev. A 23, 2650 (1981). 10.1103/PhysRevA.23.2650
38. F. J. Wegner, Phys. Rev. B 5, 4529 (1972). 10.1103/PhysRevB.5.4529
39. J. P. Brodholt, M. Sampoli, and R. Vallauri, Mol. Phys. 86, 149 (1995). 10.1080/00268979500101901
40. L. X. Dang and T. M. Chang, J. Chem. Phys. 106, 8149 (1997). 10.1063/1.473820
41. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994). 10.1063/1.468398
42. K. Kiyohara, K. E. Gubbins, and A. Z. Panagiotopoulos, Mol. Phys. 94, 803 (1998). 10.1080/00268979809482372
43. A. A. Chialvo and P. T. Cummings, J. Chem. Phys. 105, 8274 (1996). 10.1063/1.472718
44. R. E. Kozack and P. C. Jordan, J. Chem. Phys. 96, 3120 (1992). 10.1063/1.461956
45. P. G. Kusalik, F. Liden, and I. M. Svishchev, J. Chem. Phys. 103, 10169 (1995). 10.1063/1.469919
46. H. J. C. Berendsen, J. P. M. Postma, W. F. van Guntseren, and J. Hermans, in Intermolecular Forces, edited by, B. Pullman, (Reidel, Dordrecht, 1981), p. 331.
47. J. L. F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005). 10.1063/1.2121687 (Pubitemid 41828986)
48. J. L. F. Abascal, E. Sanz, R. G. Fernandez, and C. Vega, J. Chem. Phys. 122, 234511 (2005). 10.1063/1.1931662 (Pubitemid 41100429)
49. F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974). 10.1063/1.1681229
50. M. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000). 10.1063/1.481505
51. S. W. Rick, J. Chem. Phys. 120, 6085 (2004). 10.1063/1.1652434
52. P. Jedlovszky and R. Vallauri, J. Chem. Phys. 122, 081101 (2005). 10.1063/1.1855886 (Pubitemid 41047440)
53. L. X. Dang, T. M. Chang, and A. Z. Panagiotopoulos, J. Chem. Phys. 117, 3522 (2002). 10.1063/1.1493190 (Pubitemid 34962535)
54. E. M. Yezdimer and P. T. Cummings, Mol. Phys. 97, 993 (1999). 10.1080/00268979909482901
55. I. M. Svishchev and T. M. Hayward, J. Chem. Phys. 111, 9034 (1999). 10.1063/1.480260
56. J. J. de Pablo, J. M. Prausnitz, H. J. Strauch, and P. T. Cummings, J. Chem. Phys. 93, 7355 (1990). 10.1063/1.459409
57. Y. Guissani and B. Guillot, J. Chem. Phys. 98, 8221 (1993). 10.1063/1.464527
58. M. Lsal, I. Nezbeda, and W. R. Smith, J. Phys. Chem. B 108, 7412 (2004). 10.1021/jp0495242
59. C. Vega, J. L. F. Abascal, and I. Nezbeda, J. Chem. Phys. 125, 034503 (2006). 10.1063/1.2215612 (Pubitemid 44107144)
60. I. Brovchenko, A. Geiger, and A. Oleinikova, J. Chem. Phys. 118, 9473 (2003). 10.1063/1.1576372
61. J. Chowdhary and B. M. Ladanyi, Phys. Rev. E 77, 031609 (2008). 10.1103/PhysRevE.77.031609 (Pubitemid 351465369)
62. P. Jedlovszky,. Vincze, and G. Horvai, J. Chem. Phys. 117, 2271 (2002). 10.1063/1.1488579 (Pubitemid 34923631)
63. P. Jedlovszky,. Vincze, and G. Horvai, Phys. Chem. Chem. Phys. 6, 1874 (2004). 10.1039/b313231p
64. P. Jedlovszky, M. Pedota, and I. Nezbeda, Mol. Phys. 104, 2465 (2006). 10.1080/00268970600761101 (Pubitemid 44155000)
65. I. Brovchenko and A. Oleinikova, Interfacial and Confined Water (Elsevier, Amsterdam, 2008).
66. D. Stauffer, Introduction to Percolation Theory (Taylor and Francis, London, 1985).
67. A. Geiger, F. H. Stillinger, and A. Rahman, J. Chem. Phys. 70, 4185 (1979). 10.1063/1.438042
68. H. E. Stanley and J. Teixeira, J. Chem. Phys. 73, 3404 (1980). 10.1063/1.440538