The thermodynamic and ground state properties of the TIP4P water octamer

Journal of Chemical Physics

Volumn 131, Issue 18, 2009, Pages

  Asare, E ^a   Musah, A R ^a   Curotto, E ^a   Freeman, David L ^b   Doll, J D ^c  

^a ARCADIA UNIVERSITY   (United States)

^b University of Rhode Island   (United States)

^c BROWN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIN OF ATTRACTION; DIFFUSION MONTE CARLO; GLOBAL MINIMA; GROUND STATE PROPERTIES; GROUND STATE WAVEFUNCTIONS; IMPORTANCE SAMPLING; INTERMOLECULAR FORCES; MELTING PEAK; OCTAMERS; PARALLEL TEMPERING; PATH INTEGRAL; QUANTUM HEAT; QUASI-ERGODICITY; SIMPLE WAVE; STEREOGRAPHIC PROJECTION; STOCHASTIC SIMULATIONS; TIP4P POTENTIAL; VARIATIONAL MONTE CARLO; ZERO-POINT ENERGIES;

CHEMICAL BONDS; DIFFERENTIAL EQUATIONS; DIFFUSION; FLUORINE CONTAINING POLYMERS; GREEN'S FUNCTION; GROUND STATE; PARALLEL ALGORITHMS; POTENTIAL FLOW; THERMODYNAMICS; WAVE FUNCTIONS;

MONTE CARLO METHODS;

EID: 72949108416     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3259047     Document Type: Article

References (123)

1. J. C. Owicki, L. L. Shipman, and H. A. Scheraga, J. Phys. Chem. 0022-3654 79, 1794 (1975). 10.1021/j100584a010
2. H. Matsuoka, E. Clementi, and M. Yoshimine, J. Chem. Phys. 0021-9606 64, 1351 (1976). 10.1063/1.432402
3. F. H. Stillinger and C. W. David, J. Chem. Phys. 0021-9606 73, 3384 (1980). 10.1063/1.440534
4. G. Brink and L. Glasser, J. Phys. Chem. 0022-3654 88, 3412 (1984). 10.1021/j150660a009
5. D. Belford and E. S. Campbell, J. Chem. Phys. 0021-9606 86, 7013 (1987). 10.1063/1.452350
6. C. E. Dykstra, J. Chem. Phys. 0021-9606 91, 6472 (1989). 10.1063/1.457363
7. R. J. Wawak, M. M. Wimmer, and H. A. Scheraga, J. Phys. Chem. 0022-3654 96, 5138 (1992). 10.1021/j100191a071
8. D. J. Wales and I. Ohmine, J. Chem. Phys. 0021-9606 98, 7245 (1993). 10.1063/1.464716
9. C. J. Tsai and K. D. Jordan, Chem. Phys. Lett. 0009-2614 213, 181 (1993). 10.1016/0009-2614(93)85438-T
10. C. J. Tsai and K. D. Jordan, J. Phys. Chem. 0022-3654 97, 5208 (1993). 10.1021/j100122a005
11. K. N. Kirschner and G. C. Shields, Int. J. Quantum Chem. 0020-7608 52, 349 (1994). 10.1002/qua.560520835
12. J. M. Pedulla, F. Vila, and K. D. Jordan, J. Chem. Phys. 0021-9606 105, 11091 (1996). 10.1063/1.472910
13. U. Buck, I. Ettischer, M. Melzer, V. Buch, and J. Sadlej, Phys. Rev. Lett. 0031-9007 80, 2578 (1998). 10.1103/PhysRevLett.80.2578
14. J. M. Pedulla, K. Kim, and K. D. Jordan, Chem. Phys. Lett. 0009-2614 291, 78 (1998). 10.1016/S0009-2614(98)00582-X
15. I. M. B. Nielsen, E. T. Seidl, and C. L. Janssen, J. Chem. Phys. 0021-9606 110, 9435 (1999). 10.1063/1.478908
16. J. Qian, E. Stöckelmann, and R. Hentschke, J. Mol. Model. 0948-5023 5, 281 (1999). 10.1007/s0089490050281
17. B. Hartke, Z. Phys. Chem. 0942-9352 214, 1251 (2000). 10.1524/zpch.2000.214.9.1251
18. F. F. Guimarães, J. Belchior, R. L. Johnston, and C. Roberts, J. Chem. Phys. 0021-9606 116, 8327 (2002). 10.1063/1.1471240 (Pubitemid 34599829)
19. H. Kabrede and R. Hentschke, J. Phys. Chem. B 1089-5647 107, 3914 (2003). 10.1021/jp027783q
20. J. K. Kazimirski and V. Buch, J. Phys. Chem. A 1089-5639 107, 9762 (2003). 10.1021/jp0305436
21. J. Cui, H. Liu, and K. D. Jordan, J. Phys. Chem. 0022-3654 110, 18872 (2006). 10.1021/jp056416m (Pubitemid 44547270)
22. A. DeFusco, D. Schofield, and K. D. Jordan, Mol. Phys. 0026-8976 105, 2681 (2007). 10.1080/00268970701620669 (Pubitemid 351194982)
23. C. J. Tsai and K. D. Jordan, J. Chem. Phys. 0021-9606 95, 6472 (1991).
24. C. J. Tsai and K. D. Jordan, J. Chem. Phys. 0021-9606 99, 6957 (1993). 10.1063/1.465442
25. L. X. Dang and T. -M. Chang, J. Chem. Phys. 0021-9606 106, 8149 (1997). 10.1063/1.473820
26. J. M. Pedulla and K. D. Jordan, Chem. Phys. 0301-0104 239, 593 (1998). 10.1016/S0301-0104(98)00363-2
27. D. Laria, J. Rodriguez, C. Dellago, and D. Chandler, J. Phys. Chem. A 1089-5639 105, 2646 (2001). 10.1021/jp003955c (Pubitemid 35373132)
28. P. A. Nigra, M. C. Cargnano, and S. Kais, J. Chem. Phys. 0021-9606 115, 2621 (2001). 10.1063/1.1385795
29. M. Ocasio and G. López, Chem. Phys. Lett. 0009-2614 356, 168 (2002). 10.1016/S0009-2614(02)00386-X
30. F. Wang and K. D. Jordan, J. Chem. Phys. 0021-9606 119, 11645 (2003). 10.1063/1.1624597
31. A. Tharrington and K. D. Jordan, J. Phys. Chem. A 1089-5639 107, 7380 (2003). 10.1021/jp030355f
32. S. S. Xantheas and E. Apr̀, J. Chem. Phys. 0021-9606 120, 823 (2004). 10.1063/1.1626624
33. E. Johansson, K. Bolton, and P. Ahlström, J. Chem. Phys. 0021-9606 123, 024504 (2005). 10.1063/1.1953532 (Pubitemid 41107719)
34. Y. C. Choi, C. Pak, and K. S. Kim, J. Chem. Phys. 0021-9606 124, 094308 (2006). 10.1063/1.2173259 (Pubitemid 43348720)
35. M. N. Slipchenko, K. E. Kuyanov, B. G. Sartakov, and A. F. Vilesov, J. Chem. Phys. 0021-9606 124, 241101 (2006). 10.1063/1.2216712 (Pubitemid 43993007)
36. L. Turi. Madarász, and P. J. Rossky, J. Chem. Phys. 0021-9606 125, 014308 (2006). 10.1063/1.2213965 (Pubitemid 44025489)
37. A. Krishtal, P. Senet, M. Yang, and C. Van Alsenoy, J. Chem. Phys. 0021-9606 125, 034312 (2006). 10.1063/1.2210937 (Pubitemid 44107141)
38. H. Tachikawa, J. Chem. Phys. 0021-9606 125, 144307 (2006). 10.1063/1.2348870 (Pubitemid 44570784)
39. C. Caleman and D. van der Spoel, J. Chem. Phys. 0021-9606 125, 154508 (2006). 10.1063/1.2357591 (Pubitemid 44601815)
40. I. B. Müller and L. S. Cederbaum, J. Chem. Phys. 0021-9606 125, 204305 (2006). 10.1063/1.2357921 (Pubitemid 44847669)
41. J. Hernández-Rojas, B. S. González, T. James, and D. J. Wales, J. Chem. Phys. 0021-9606 125, 224302 (2006). 10.1063/1.2400853 (Pubitemid 44927410)
42. T. James, D. J. Wales, and J. H. Rojas, J. Chem. Phys. 0021-9606 126, 054506 (2007). 10.1063/1.2429659 (Pubitemid 46245997)
43. P. A. Frantsuzov and V. A. Mandelshtam, J. Chem. Phys. 0021-9606 128, 094304 (2008). 10.1063/1.2833004 (Pubitemid 351357788)
44. J. Zielkiewicz, J. Chem. Phys. 0021-9606 123, 104501 (2005). 10.1063/1.2018637 (Pubitemid 41341409)
45. D. J. Price and C. L. Brooks III, J. Chem. Phys. 0021-9606 121, 10096 (2004). 10.1063/1.1808117 (Pubitemid 40001663)
46. H. Yu, T. Hansson, and W. F. van Gunsteren, J. Chem. Phys. 0021-9606 118, 221 (2003). 10.1063/1.1523915
47. M. Pedota, A. A. Chialvo, and P. T. Cummings, Fluid Phase Equilib. 0378-3812 183-184, 295 (2001). 10.1016/S0378-3812(01)00441-1 (Pubitemid 32706568)
48. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 0021-9606 115, 10758 (2001). 10.1063/1.1418243 (Pubitemid 34063671)
49. J. Lobaugh and G. A. Voth, J. Chem. Phys. 0021-9606 106, 2400 (1997). 10.1063/1.473151
50. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 0021-9606 79, 926 (1983). 10.1063/1.445869
51. M. Shiga and W. Shinoda, J. Chem. Phys. 0021-9606 123, 134502 (2005). 10.1063/1.2035078 (Pubitemid 41434727)
52. C. J. Burnham, J. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. 0021-9606 110, 4566 (1999). 10.1063/1.478797
53. J. L. F. Abascal, E. Sanz, R. G. Fernández, and C. Vega, J. Chem. Phys. 0021-9606 123, 234505 (2005). 10.1063/1.2121687
54. S. Alavi, J. A. Ripmeester, and D. D. Klug, J. Chem. Phys. 0021-9606 123, 024507 (2005). 10.1063/1.1953577 (Pubitemid 41107722)
55. S. Alavi, J. A. Ripmeester, and D. D. Klug, J. Chem. Phys. 0021-9606 123, 051107 (2005). 10.1063/1.2000258 (Pubitemid 41203871)
56. S. Alavi, J. A. Ripmeester, and D. D. Klug, J. Chem. Phys. 0021-9606 124, 204707 (2006). 10.1063/1.2199850 (Pubitemid 43838639)
57. G. Kerenskaya, I. U. Goldschleger, V. A. Apkarian, and K. C. Janda, J. Phys. Chem. A 1089-5639 110, 13792 (2006). 10.1021/jp064523q (Pubitemid 46133396)
58. S. Lee, P. Yedlapalli, and J. W. Lee, J. Phys. Chem. B 1089-5647 110, 26122 (2006). 10.1021/jp063431y (Pubitemid 46150746)
59. V. V. Struzhkin, B. Militzer, W. L. Mao, H. -K. Mao, and R. J. Hemley, Chem. Rev. 107, 4133 (2007). 10.1021/cr050183d 0009-2665 (Pubitemid 350041743)
60. F. Sebastianelli, M. Xu, D. K. Kanan, and Z. Bacić, J. Phys. Chem. A. 111, 6115 (2007). 10.1021/jp073259d (Pubitemid 47184309)
61. S. Alavi, J. A. Ripmeester, and D. D. Klug, J. Chem. Phys. 0021-9606 126, 124708 (2007). 10.1063/1.2710261 (Pubitemid 46517164)
62. L. Senadheera and M. S. Conradi, J. Phys. Chem. B 1089-5647 111, 12097 (2007). 10.1021/jp074517+
63. M. F. Russo, Jr. and E. Curotto, J. Chem. Phys. 0021-9606 118, 6806 (2003). 10.1063/1.1560936
64. M. F. Russo, Jr. and E. Curotto, J. Chem. Phys. 0021-9606 120, 2110 (2004). 10.1063/1.1636694
65. M. W. Aviĺs and E. Curotto, J. Chem. Phys. 0021-9606 122, 164109 (2005). 10.1063/1.1884109 (Pubitemid 40890445)
66. E. Curotto, J. Chem. Phys. 0021-9606 123, 134102 (2005). 10.1063/1.2036970 (Pubitemid 41434691)
67. S. F. Langley, E. Curotto, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 0021-9606 126, 084506 (2007). 10.1063/1.2484229 (Pubitemid 46355620)
68. M. W. Aviĺs, M. L. McCandless, and E. Curotto, J. Chem. Phys. 0021-9606 128, 124517 (2008). 10.1063/1.2837802
69. M. W. Aviĺs, P. T. Gray, and E. Curotto, J. Chem. Phys. 0021-9606 124, 174305 (2006). 10.1063/1.2192773
70. E. Curotto, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 0021-9606 128, 204107 (2008). 10.1063/1.2925681 (Pubitemid 351770616)
71. M. W. Aviĺs and E. Curotto, J. Phys. Chem. A 1089-5639 111, 2610 (2007). 10.1021/jp066827i (Pubitemid 46652729)
72. T. Luan, E. Curotto, and M. Mella, J. Chem. Phys. 0021-9606 128, 164102 (2008). 10.1063/1.2898539 (Pubitemid 351620493)
73. M. Mella and D. C. Clary, J. Chem. Phys. 0021-9606 119, 10048 (2003). 10.1063/1.1618222
74. M. Mella, D. C. Clary, J. -L. Kuo, and M. L. Klein, Phys. Chem. Chem. Phys. 1463-9076 7, 2324 (2005). 10.1039/b501678a (Pubitemid 40855578)
75. R. A. Kuharski and P. J. Rossky, J. Chem. Phys. 0021-9606 82, 5164 (1985). 10.1063/1.448641
76. D. Marx and M. H. Müser, J. Phys.: Condens. Matter 0953-8984 11, R117 (1999). 10.1088/0953-8984/11/11/003
77. D. Marx and P. Nielaba, Phys. Rev. A 1050-2947 45, 8968 (1992). 10.1103/PhysRevA.45.8968
78. D. C. Clary, J. Chem. Phys. 0021-9606 116, 9892 (2002). 10.1063/1.1476319 (Pubitemid 34690633)
79. V. Buch, J. Chem. Phys. 0021-9606 97, 726 (1992). 10.1063/1.463572
80. A. Sarsa, K. E. Schmidt, and J. W. Moskowitz, J. Chem. Phys. 0021-9606 113, 44 (2000). 10.1063/1.481771 (Pubitemid 30896173)
81. D. C. Clary, J. Chem. Phys. 0021-9606 114, 9725 (2001). 10.1063/1.1368402 (Pubitemid 32585972)
82. H. Jiang, M. Z. Xu, J. M. Hutson, and Z. Bacc, J. Chem. Phys. 0021-9606 123, 054305 (2005). 10.1063/1.1991856 (Pubitemid 41203885)
83. H. Jiang and Z. Bacc, J. Chem. Phys. 0021-9606 122, 244306 (2005). 10.1063/1.1927528 (Pubitemid 41012631)
84. F. Paesani, F. A. Gianturco, and K. B. Whaley, J. Chem. Phys. 0021-9606 115, 10225 (2001). 10.1063/1.1412873 (Pubitemid 34061131)
85. J. W. Moskowitz, Z. Bacc, A. Sarsa, and K. E. Schmidt, J. Chem. Phys. 0021-9606 114, 10294 (2001). 10.1063/1.1373694 (Pubitemid 32616412)
86. V. Melik-Alaverdian, N. E. Bonesteel, and G. Ortiz, Phys. Rev. Lett. 0031-9007 79, 5286 (1997). 10.1103/PhysRevLett.79.5286
87. M. H. Kalos, D. Levesque, and L. Verlet, Phys. Rev. A 1050-2947 9, 2178 (1974). 10.1103/PhysRevA.9.2178
88. M. H. Kalos and P. A. Whitlock, Monte Carlo Methods (Wiley, New York, 1986).
89. J. B. Anderson, J. Chem. Phys. 0021-9606 63, 1499 (1975). 10.1063/1.431514
90. D. M. Ceperley and D. Alder, Science 0036-8075 231, 555 (1986). 10.1126/science.231.4738.555
91. S. W. Rick and J. D. Doll, Chem. Phys. Lett. 0009-2614 188, 149 (1992). 10.1016/0009-2614(92)85105-J
92. S. W. Rick, D. L. Lynch, and J. D. Doll, J. Chem. Phys. 0021-9606 95, 3506 (1991). 10.1063/1.460853
93. R. Guardiola and J. Navarro, J. Chem. Phys. 0021-9606 128, 144303 (2008). 10.1063/1.2903462
94. E. Coccia, F. Marinetti, E. Bodo, and F. A. Gianturco, J. Chem. Phys. 0021-9606 128, 134511 (2008). 10.1063/1.2842082
95. R. Springall, M. C. Per, S. P. Russo, and I. K. Snook, J. Chem. Phys. 0021-9606 128, 114308 (2008). 10.1063/1.2839440
96. P. H. Acioli, Z. Xie, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 0021-9606 128, 104318 (2008). 10.1063/1.2838847
97. I. Beslić, L. V. Markić, and J. Boronat, J. Chem. Phys. 0021-9606 128, 064302 (2008). 10.1063/1.2827119 (Pubitemid 351264563)
98. A. Viel, K. B. Whaley, and R. J. Wheatley, J. Chem. Phys. 0021-9606 127, 194303 (2007). 10.1063/1.2787004 (Pubitemid 350159075)
99. O. Vendrell, F. Gatti, D. Lauvergnat, and H. -D. Meyer, J. Chem. Phys. 0021-9606 127, 184302 (2007). 10.1063/1.2787588 (Pubitemid 350115916)
100. R. Guardiola, O. Kornilov, J. Navarro, and J. P. Toennies, J. Chem. Phys. 0021-9606 124, 084307 (2006). 10.1063/1.2140723 (Pubitemid 43313497)
101. M. P. Nightingale and P. -N. Roy, J. Phys. Chem. A 1089-5639 110, 5391 (2006). 10.1021/jp056577q
102. M. Mella, G. Calderoni, and F. Cargnoni, J. Chem. Phys. 0021-9606 123, 054328 (2005). 10.1063/1.1982787 (Pubitemid 41203906)
103. R. Hoyst, D. Plewczyński, A. Aksimentiev, and K. Burdzy, Phys. Rev. E 1063-651X 60, 302 (1999). 10.1103/PhysRevE.60.302
104. C. Predescu, e-print arXiv:cond-mat/0302171.
105. C. Predescu, D. Sabo, and J. D. Doll, J. Chem. Phys. 0021-9606 119, 4641 (2003). 10.1063/1.1595640
106. C. Predescu and J. D. Doll, J. Chem. Phys. 0021-9606 117, 7448 (2002). 10.1063/1.1509058 (Pubitemid 35354308)
107. C. Predescu, D. Sabo, J. D. Doll, and D. L. Freeman, J. Chem. Phys. 0021-9606 119, 10475 (2003). 10.1063/1.1619372
108. C. Predescu, D. Sabo, J. D. Doll, and D. L. Freeman, J. Chem. Phys. 0021-9606 119, 12119 (2003). 10.1063/1.1625366
109. D. Sabo, C. Predescu, and J. D. Doll, J. Chem. Phys. 0021-9606 121, 856 (2004). 10.1063/1.1759625
110. C. Predescu, P. A. Frantsuzov, and V. A. Mandelshtam, J. Chem. Phys. 0021-9606 122, 154305 (2005). 10.1063/1.1860331 (Pubitemid 40858262)
111. S. W. Rick and A. D. J. Haymet, J. Chem. Phys. 0021-9606 118, 9291 (2003). 10.1063/1.1568337
112. B. A. Berg and W. Yang, J. Chem. Phys. 0021-9606 127, 224502 (2007). 10.1063/1.2800002 (Pubitemid 350262208)
113. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. M. Teller, and E. Teller, J. Chem. Phys. 0021-9606 21, 1087 (1953). 10.1063/1.1699114
114. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Clarendon, Oxford, 1987).
115. D. Frenkel and B. Smit, Understanding Molecular Simulations, 2nd ed. (Academic, New York, 1996).
116. W. D. Curtis and F. R. Miller, Differential Manifolds and Theoretical Physics (Academic, New York, 1985).
117. H. Kleinert, Path integrals in Quantum Mechanics, Statistics and Polymer Physics (World Scientific, Singapore, 1990).
118. J. K. Lee, J. A. Barker, and F. F. Abraham, J. Chem. Phys. 0021-9606 58, 3166 (1973). 10.1063/1.1679638
119. M. Falcioni and M. W. Deem, J. Chem. Phys. 0021-9606 110, 1754 (1999). 10.1063/1.477812
120. J. P. Neirotti, F. Calvo, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 0021-9606 112, 10340 (2000). 10.1063/1.481671 (Pubitemid 30876802)
121. F. Calvo, J. P. Neirotti, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 0021-9606 112, 10350 (2000). 10.1063/1.481672 (Pubitemid 30876801)
122. J. P. Neirotti, D. L. Freeman, and J. D. Doll, Phys. Rev. E 1063-651X 62, 7445 (2000). 10.1103/PhysRevE.62.7445 (Pubitemid 32033228)
123. E. Curotto, A. Matro, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 0021-9606 108, 729 (1998). 10.1063/1.475433