Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model

Journal of Chemical Physics

Volumn 131, Issue 8, 2009, Pages

  Bauer, Brad A ^a   Patel, Sandeep ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY MIXTURES; DISPERSIONS; ENTHALPY; EQUILIBRIUM CONSTANTS; LIQUIDS; MOLECULAR DYNAMICS; PHASE EQUILIBRIA; POLARIZATION; TEMPERATURE DISTRIBUTION; VAPORIZATION;

DISPERSION INTERACTION; ENTHALPY OF VAPORIZATION; LIQUID-VAPOR COEXISTENCE CURVE; MOLECULAR DYNAMICS SIMULATIONS; NEAR-CRITICAL CONDITIONS; SELF-DIFFUSION CONSTANT; TEMPERATURE DEPENDENCE; VAPOR-LIQUID EQUILIBRIUM DATA;

PHASE INTERFACES;

WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; DIFFUSION; HYDROGEN BOND; IMPEDANCE; PRESSURE; SURFACE TENSION; TEMPERATURE; THERMODYNAMICS; VOLATILIZATION;

DIFFUSION; ELECTRIC IMPEDANCE; HYDROGEN BONDING; MODELS, CHEMICAL; PRESSURE; SURFACE TENSION; TEMPERATURE; THERMODYNAMICS; VOLATILIZATION; WATER;

EID: 69549135040     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3200869     Document Type: Article

References (101)

1. W. L. Jorgensen and J. Tirando-Rives, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 102, 6665 (2005). 10.1073/pnas.0408037102 (Pubitemid 40675374)
2. B. Guillot, J. Mol. Liq. 0167-7322 101, 219 (2002). 10.1016/S0167- 7322(02)00094-6 (Pubitemid 35045818)
3. C. Vega, J. L. F. Abascal, M. M. Conde, and J. L. Aragones, Faraday Discuss. 0301-7249 141, 251 (2009). 10.1039/b805531a
4. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 0021-9606 101, 6141 (1994). 10.1063/1.468398
5. G. Lamoureux, A. D. MacKerell, Jr., and B. Roux, J. Chem. Phys. 0021-9606 119, 5185 (2003). 10.1063/1.1598191
6. 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
7. C. Vega and J. L. F. Abascal, J. Chem. Phys. 0021-9606 125, 034503 (2006). 10.1063/1.2215612 (Pubitemid 44107144)
8. B. A. Bauer, G. L. Warren, and S. Patel, J. Chem. Theory Comput. 1549-9618 5, 359 (2009). 10.1021/ct800320f
9. B. Chen, J. Xing, and J. I. Siepmann, J. Phys. Chem. B 1089-5647 104, 2391 (2000). 10.1021/jp993687m
10. A. A. Chialvo, A. Bartok, and A. Baranyai, J. Mol. Liq. 0167-7322 129, 120 (2006). 10.1016/j.molliq.2006.08.018 (Pubitemid 44468257)
11. A. Baranyai, A. Bartok, and A. A. Chialvo, J. Mol. Liq. 0167-7322 134, 94 (2007). 10.1016/j.molliq.2006.12.021 (Pubitemid 46483757)
12. M. G. Martin and J. I. Siepmann, J. Phys. Chem. B 1089-5647 102, 2569 (1998). 10.1021/jp972543+
13. B. Chen, J. J. Potoff, and J. I. Siepmann, J. Phys. Chem. B 1089-5647 105, 3093 (2001). 10.1021/jp003882x
14. C. D. Wick, J. M. Stubbs, N. Rai, and J. I. Siepmann, J. Phys. Chem. B 1089-5647 109, 18974 (2005). 10.1021/jp0504827
15. N. Lubna, G. Kamath, J. J. Potoff, N. Rai, and J. I. Siepmann, J. Phys. Chem. B 1089-5647 109, 24100 (2005). 10.1021/jp0549125 (Pubitemid 43081461)
16. J. J. Potoff and J. I. Siepmann, AIChE J. 0001-1541 47, 1676 (2001). 10.1002/aic.690470719 (Pubitemid 36858849)
17. J. M. Stubbs, J. J. Potoff, and J. I. Siepmann, J. Phys. Chem. B 1089-5647 108, 17596 (2004). 10.1021/jp049459w
18. N. Yoshii, R. Miyauchi, S. Miura, and S. Okazaki, Chem. Phys. Lett. 0009-2614 317, 414 (2000). 10.1016/S0009-2614(99)01396-2
19. V. P. Sokhan and D. J. Tildesley, Mol. Phys. 0026-8976 92, 625 (1997). 10.1080/002689797169916
20. P. Paricaud, M. Predota, A. A. Chialvo, and P. T. Cummings, J. Chem. Phys. 0021-9606 122, 244511 (2005). 10.1063/1.1940033 (Pubitemid 41012660)
21. W. F. Murphy, J. Chem. Phys. 0021-9606 67, 5877 (1977). 10.1063/1.434794
22. A. Krishtal, P. Senet, M. Yang, and C. van Alsenoy, J. Chem. Phys. 0021-9606 125, 034312 (2006). 10.1063/1.2210937 (Pubitemid 44107141)
23. B. Schropp and P. Tavan, J. Phys. Chem. B 1089-5647 112, 6233 (2008). 10.1021/jp0757356
24. A. Morita, J. Comput. Chem. 0192-8651 23, 1466 (2002). 10.1002/jcc.10169 (Pubitemid 35359089)
25. R. T. Sanderson, Chemical Bonds and Bond Energy (Academic, New York, 1976).
26. S. Patel and C. L. Brooks III, Mol. Simul. 0892-7022 32, 231 (2006). 10.1080/08927020600726708 (Pubitemid 44155063)
27. S. W. Rick and B. J. Berne, J. Am. Chem. Soc. 0002-7863 118, 672 (1996). 10.1021/ja952535b
28. S. Patel, A. D. MacKerell, and C. L. Brooks III, J. Comput. Chem. 0192-8651 25, 1504 (2004). 10.1002/jcc.20077
29. A. K. Rappe and W. A. Goddard III, J. Phys. Chem. 0022-3654 95, 3358 (1991). 10.1021/j100161a070
30. R. T. Sanderson, Science 0036-8075 114, 670 (1951). 10.1126/science.114. 2973.670
31. R. Chelli and P. Procacci, J. Chem. Phys. 0021-9606 117, 9175 (2002). 10.1063/1.1515773
32. P. Itskowitz and M. L. Berkowitz, J. Chem. Phys. 0021-9606 101, 5687 (1997).
33. S. W. Rick, S. J. Stuart, J. S. Bader, and B. J. Berne, J. Mol. Liq. 0167-7322 65-66, 31 (1995). 10.1016/0167-7322(95)00842-7
34. S. W. Rick, J. Chem. Phys. 0021-9606 114, 2276 (2001). 10.1063/1.1336805 (Pubitemid 32873150)
35. S. W. Rick and S. J. Stewart, Reviews of Computational Chemistry (Wiley, New York, 2002).
36. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. Stages, S. Swaminathan, and M. J. Karplus, J. Comput. Chem. 0192-8651 4, 187 (1983). 10.1002/jcc.540040211
37. C. L. Brooks III, M. Karplus, and B. M. Pettitt, A Theoretical Perspective of Dynamics, Structure, and Thermodynamics (Wiley, New York, 1988), Vol. LXXI.
38. J. I. Steinfeld, J. S. Francisco, and W. L. Hase, Chemical Kinetics and Dynamics, 2nd ed. (Prentice-Hall, Englewood Cliffs, NJ, 1999).
39. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 0021-9606 98, 10089 (1993). 10.1063/1.464397
40. S. Nose, Mol. Phys. 0026-8976 52, 255 (1984). 10.1080/00268978400101201
41. J. S. Huang and W. W. Webb, J. Chem. Phys. 0021-9606 50, 3677 (1969). 10.1063/1.1671613
42. D. Beysens and M. Robert, J. Chem. Phys. 0021-9606 87, 3056 (1987). 10.1063/1.453042
43. A. E. Ismail, G. S. Grest, and M. J. Stevens, J. Chem. Phys. 0021-9606 125, 014702 (2006). 10.1063/1.2209240 (Pubitemid 44025508)
44. I. W. Kuo, C. J. Mundy, B. L. Eggimann, M. J. McGrath, J. I. Siepmann, B. Chen, J. Vieceli, and D. J. Tobias, J. Phys. Chem. B 1089-5647 110, 3738 (2006). 10.1021/jp056330t
45. J. Alejandre, D. J. Tildesley, and G. A. Chapela, J. Chem. Phys. 0021-9606 102, 4574 (1995). 10.1063/1.469505
46. G. A. Chapela, G. Saville, S. M. Thompson, and J. S. Rowlinson, J. Phys.: Condens. Matter 0953-8984 73, 1133 (1977).
47. E. M. Blokhuis, D. Bedeaux, C. D. Holcomb, and J. A. Zollweg, Mol. Phys. 0026-8976 85, 665 (1995). 10.1080/00268979500101371
48. B. Widom, J. Phys. Chem. 0022-3654 86, 869 (1982). 10.1021/j100395a005
49. L. Vega, E. de Miguel, L. F. Rull, G. Jackson, and I. A. McLure, J. Chem. Phys. 0021-9606 96, 2296 (1992). 10.1063/1.462080
50. J. Alejandre, J. L. Rivera, M. A. Mora, and V. de la Garza, J. Phys. Chem. B 1089-5647 104, 1332 (2000). 10.1021/jp993101w
51. S. Patel and C. L. Brooks III, J. Chem. Phys. 0021-9606 122, 024508 (2005). 10.1063/1.1827604 (Pubitemid 41047710)
52. Perry's Chemical Engineers' Handbook, edited by, R. H. Perry, and, D. W. Greed, (McGraw-Hill, New York, 1984).
53. M. Mezei, Mol. Simul. 0892-7022 9, 257 (1992). 10.1080/08927029208047432
54. J. R. Errington and A. Z. Panagiotopoulos, J. Phys. Chem. B 1089-5647 102, 7470 (1998). 10.1021/jp982068v
55. X. B. Zhang, Q. L. Liu, and A. M. Zhu, Fluid Phase Equilib. 0378-3812 262, 210 (2007). 10.1016/j.fluid.2007.09.005 (Pubitemid 350051240)
56. A. K. Soper, J. Phys.: Condens. Matter 0953-8984 19, 335206 (2007). 10.1088/0953-8984/19/33/335206 (Pubitemid 47168257)
57. A. K. Soper, Chem. Phys. 0301-0104 258, 121 (2000). 10.1016/S0301- 0104(00)00179-8
58. G. Hura, D. Russo, R. M. Glaeser, T. Head-Gordon, M. Krack, and M. Parrinello, Phys. Chem. Chem. Phys. 1463-9076 5, 1981 (2003). 10.1039/b301481a
59. H. W. Horn, W. C. Swope, J. W. Pitera, J. D. Madura, T. J. Dick, G. L. Hura, and T. Head-Gordon, J. Chem. Phys. 0021-9606 120, 9665 (2004). 10.1063/1.1683075
60. P. Liu, E. Harder, and B. J. Berne, J. Phys. Chem. B 1089-5647 109, 2949 (2005). 10.1021/jp046807l
61. F. Starr, J. Nielsen, and H. Stanley, Phys. Rev. 0096-8250 62, 579 (2000).
62. T. F. Miller III and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 123, 154504 (2005). 10.1063/1.2074967
63. K. Krynicki, C. D. Green, and D. W. Sawyer, Discuss. Faraday Soc. 0014-7664 66, 199 (1978). 10.1039/dc9786600199
64. A. D. Buckingham, Proc. R. Soc. London, Ser. A 0950-1207 238, 235 (1956). 10.1098/rspa.1956.0216
65. R. Cini, G. Logio, and A. Ficalbi, J. Colloid Interface Sci. 0021-9797 41, 287 (1972). 10.1016/0021-9797(72)90113-0
66. J. G. Kirkwood and F. P. Buff, J. Chem. Phys. 0021-9606 17, 338 (1949). 10.1063/1.1747248
67. C. Vega and E. de Miguel, J. Chem. Phys. 0021-9606 126, 154707 (2007). 10.1063/1.2715577 (Pubitemid 46644954)
68. E. A. Guggenheim, J. Chem. Phys. 0021-9606 13, 253 (1945). 10.1063/1.1724033
69. A. R. Imre, G. Mayer, G. Hazi, R. Rozas, and T. Kraska, J. Chem. Phys. 0021-9606 128, 114708 (2008). 10.1063/1.2837805
70. C. Ibergay, A. Ghoufi, F. Goujon, P. Ungerer, A. Boutin, B. Rousseau, and P. Malfreyt, Phys. Rev. E 1063-651X 75, 051602 (2007). 10.1103/PhysRevE.75. 051602 (Pubitemid 46707814)
71. J. S. Rowlinson and F. L. Swinton, Liquids and Liquid Mixtures (Butterworths, London, 1982).
72. W. R. Fawcett, Liquids, Solutions, and Interfaces: From Macroscopic Descriptions to Modern Microscopic Details (Oxford University Press, New York, 2004).
73. J. Koryta, J. Dvorak, and L. Kavan, Principles of Electrochemistry (Wiley, New York, 1993).
74. A. J. Bard and L. R. Faulkner, Electrochemical Methods: Fundamentals and Applications (Wiley, New York, 1980).
75. A. W. Adamson, Physical Chemistry of Surfaces (Wiley, New York, 1990).
76. S. M. Kathmann, I. W. Kuo, and C. J. Mundy, J. Am. Chem. Soc. 0002-7863 130, 16556 (2008). 10.1021/ja802851w
77. D. Asthagiri, L. R. Pratt, and H. S. Ashbaugh, J. Chem. Phys. 0021-9606 119, 2702 (2003). 10.1063/1.1587122
78. M. A. Kastenholz and P. H. Hünenberger, J. Chem. Phys. 0021-9606 124, 124106 (2006). 10.1063/1.2172593
79. P. H. Hünenberger and J. A. McCammon, J. Chem. Phys. 0021-9606 110, 1856 (1999). 10.1063/1.477873
80. M. A. Wilson, A. Pohorille, and L. R. Pratt, J. Chem. Phys. 0021-9606 88, 3281 (1988). 10.1063/1.453923
81. L. X. Dang and T. M. Chang, J. Chem. Phys. 0021-9606 106, 8149 (1997). 10.1063/1.473820
82. S. Patel and C. L. Brooks III, J. Chem. Phys. 0021-9606 123, 164502 (2005). 10.1063/1.2009730 (Pubitemid 41527651)
83. L. X. Dang, J. Phys. Chem. B 1089-5647 105, 804 (2001). 10.1021/jp003991b
84. M. A. Wilson, A. Pohorille, and L. R. Pratt, J. Chem. Phys. 0021-9606 90, 5211 (1989). 10.1063/1.456536
85. J. D. Jackson, Classical Electrodynamics, 3rd ed. (Wiley, New York, 1998).
86. C. D. Wick, L. X. Dang, and P. Jungwirth, J. Chem. Phys. 0021-9606 125, 024706 (2006). 10.1063/1.2218840 (Pubitemid 44079153)
87. L. X. Dang and T. -M. Chang, J. Phys. Chem. B 1089-5647 106, 235 (2002). 10.1021/jp011853w (Pubitemid 35281711)
88. J. E. Davis, O. Rahaman, and S. Patel, Biophys. J. 0006-3495 96, 385 (2009). 10.1016/j.bpj.2008.09.048
89. J. L. F. Abascal and C. Vega, J. Chem. Phys. 0021-9606 123, 234505 (2005). 10.1063/1.2121687
90. CRC Handbook of Chemistry and Physics, 88th ed., edited by, D. R. Lide, (CRC, 6-4 to 16, 2008).
91. K. Watanabe and M. L. Klein, Chem. Phys. 0301-0104 131, 157 (1989). 10.1016/0301-0104(89)80166-1
92. L. A. Curtiss, D. J. Frurip, and M. Blander, J. Chem. Phys. 0021-9606 71, 2703 (1979). 10.1063/1.438628
93. E. M. Mas, R. Bukowski, K. Szalewicz, G. C. Groenenboom, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 0021-9606 113, 6687 (2000). 10.1063/1.1311289 (Pubitemid 32027291)
94. A. Baranyai and A. Bartok, J. Chem. Phys. 0021-9606 126, 184508 (2007). 10.1063/1.2730510 (Pubitemid 46743626)
95. J. J. de Pablo and J. M. Prausnitz, J. Chem. Phys. 0021-9606 93, 7355 (1990). 10.1063/1.459409
96. Y. Guissani and B. Guillot, J. Chem. Phys. 0021-9606 98, 8221 (1993). 10.1063/1.464527
97. M. Lisal, W. R. Smith, and I. Nezbeda, Fluid Phase Equilib. 0378-3812 181, 127 (2001). 10.1016/S0378-3812(01)00489-7
98. M. Lisal, J. Kolafa, and I. Nezbeda, J. Chem. Phys. 0021-9606 117, 8892 (2002). 10.1063/1.1514572 (Pubitemid 35457594)
99. E. W. Lemmon, M. O. McLinden, and M. L. Huber, NIST Standard Reference Database 23.
100. K. Yoshida, N. Matubayasi, and M. Nakahara, J. Chem. Phys. 0021-9606 129, 214501 (2008). 10.1063/1.3006420
101. N. B. Vargaftik, B. N. Volkov, and L. D. Voljak, J. Phys. Chem. Ref. Data 0047-2689 12, 817 (1983).