Estimating the entropy of liquids from atom-atom radial distribution functions: Silica, beryllium fluoride and water

Molecular Physics

Volumn 106, Issue 15, 2008, Pages 1925-1938

  Sharma, Ruchi ^a   Agarwal, Manish ^a   Chakravarty, Charusita ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY DELHI   (India)

Author keywords

Chemical physics; Molecular dynamics; Molecular modeling; Monte Carlo; Statistical mechanics

Indexed keywords

ALKALINE EARTH METALS; ATOMIC PHYSICS; ATOMS; BERYLLIUM; CORRELATION METHODS; DISTRIBUTION FUNCTIONS; DYNAMICS; ENTROPY; ERRORS; IONIC LIQUIDS; IONIC STRENGTH; LIQUIDS; MECHANICS; MOLECULAR DYNAMICS; OFFSHORE OIL WELL PRODUCTION; POLYNOMIAL APPROXIMATION; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SILICA; STATISTICAL MECHANICS;

ACCURATE; ANOMALOUS BEHAVIOURS; ANOMALOUS REGIMES; CHEMICAL PHYSICS; EXCESS ENTROPIES; IONIC MELTS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LIQUIDS; MONTE CARLO; NEGATIVE CORRELATIONS; PAIR CORRELATIONS; PAIR POTENTIALS; RADIAL DISTRIBUTION FUNCTIONS; SCALING; SILICA MOLTEN; STATE POINTS; TEMPERATURE DEPENDENCES; TEMPERATURE REGIMES; THERMODYNAMIC ENTROPIES; VERY LOW TEMPERATURES;

IONIZATION OF LIQUIDS;

EID: 54049132945     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802378662     Document Type: Article

References (76)

1. J.-P. Hansen and I.R. McDonald, Theory of Simple Liquids (Academic Press, New York, 1986).
2. H.S. Green, The Molecular Theory of Fluids (North-Holland Pub. Co., Amsterdam, 1952).
3. R.E. Nettleton and H.S. Green, J. Chem. Phys. 29, 1365 (1958).
4. H.J. Raveche, J. Chem, Phys. 55, 2242 (1971).
5. D.C. Wallace, J. Chem, Phys. 87, 2282 (1987).
6. A. Baranyai and D.J. Evans, Phys. Rev. A 40, 3817 (1989).
7. A. Baranyai and D.J. Evans, Phys. Rev. A 42, 849 (1990).
8. I. Borzsak and A. Baranyai, Chem. Phys. 165, 227 (1992).
9. P.V. Giaquinta and G. Giunta, Physica A 187, 145 (1992).
10. P.V. Giaquinta, G. Giunta, and S.P. Giarritta, Phys. Rev. A 45, R6966 (1992).
11. Y. Rosenfeld, Phys. Rev. A 15, 2545 (1977);
12. Chem. Phys. Lett. 48, 467 (1977).
13. Y. Rosenfeld, J. Phys. Condens. Matter 11, 5415 (1999).
14. M. Dzugutov, Nature 381, 137 (1996).
15. Y. Rosenfeld, Phys. Rev. E 62, 7524 (2000).
16. J.J. Hoyt, M. Asta, and B. Sadigh, Phys. Rev. Lett. 85, 594 (2000).
17. J.A. Hernando, Mol. Phys. 69, 319 (1990).
18. B.B. Laird and A.D.J Haymet, J. Chem. Phys. 97, 2153 (1992);
19. Phys. Rev. A 45, 5680 (1992).
20. T. Lazardis and M.E. Paulaitis, J. Phys. Chem. 96, 3847 (1992).
21. T. Lazaridis and M.E. Paulaitis, J. Phys. Chem. 98, 635 (1994).
22. T. Lazaridis and M. Karplus, J. Chem. Phys. 105, 4294 (1996).
23. J. Zielkiewicz, J. Chem. Phys. 123, 104501 (2006);
24. J. Chem. Phys. 124, 109901 (2006).
25. J. Zielkiewicz, J. Phys. Chem. B 112, 7810 (2008).
26. S.J.L Billinge and I. Levin, Science 316, 56 (2007).
27. D.A. Keen and R.L. McGreevy, Nature 344, 423 (1990).
28. A.A. Louis, J. Phys. Condens. Matter 14, 9187 (2002).
29. M.E. Johnson, T. Head-Gordon, and A.A. Louis, J. Chem. Phys. 126, 144509 (2007).
30. T. Head-Gordon and F.H. Stillinger, J. Chem. Phys. 98, 3313 (1993).
31. R.M. Lynden-Bell and T. Head-Gordon, Mol. Phys. 104, 3593 (2006).
32. S.J. Marrink, H.J. Risselada, S. Yefimov, et al., J. Phys. Chem. B 111, 7812 (2007).
33. D. Costa, F. Saija, and P.V. Giaquinta, J. Phys. Chem. B 107, 9514 (2003).
34. F. Saija, A.M. Saitta, and P.V. Giaquinta, J. Chem. Phys. 119, 3587 (2003).
35. P.A. Madden and M. Wilson, J. Phys. Condens. Matter 12, A95 (2000).
36. P.F. McMillan, J. Mater. Chem, 14, 1506 (2004).
37. P.H. Poole, M. Hemmati, and C.A. Angell, Phys. Rev. Lett. 79, 2281 (1997).
38. O. Mishima and H.E. Stanley, Nature 396, 329 (1998).
39. C.A. Angell, R.D. Bressel, M. Hemmati, et al., Phys. Chem. Chem. Phys. 2, 1559 (2000).
40. H. Tanaka, Phys. Rev. B 66, 064202 (2002).
41. A. Takada, P. Richet, C.R.A Catlow, et al., J. Non-Cryst. Solids 353, 1892 (2007).
42. R. Sharma, S.N. Chakraborty, and C. Chakravarty, J. Chem. Phys. 125, 204501 (2006).
43. M. Agarwal, R. Sharma, and C. Chakravarty, J. Chem. Phys. 127, 164502 (2007).
44. M. Agarwal and C. Chakravarty, J. Phys. Chem. B 111, 13294 (2007).
45. A.K. Soper, F. Bruni, and M.A. Ricci, J. Chem. Phys. 106, 247 (1997).
46. A.K. Soper and M.A. Ricci, Phys. Rev. Lett. 84, 2881 (2000).
47. A.K. Soper, Physica B 276, 12 (2000).
48. A.K. Soper, L. Dougan, J. Crain, et al., J. Phys. Chem. B 110, 3472 (2006).
49. R. Esposito, F. Saija, A.M. Saitta, et al., Phys. Rev. E 73, 040502(R) (2006).
50. I. Saika-Voivod, P.H. Poole, and F. Sciortino, Nature 412, 514 (2001).
51. I. Saika-Voivod, F. Sciortino, and P.H. Poole, Phys. Rev. E 69, 041503 (2004).
52. I. Saika-Voivod, F. Sciortino, and P.H. Poole, Phys. Rev. E 63, 011202 (2000).
53. M.S. Shell, P.G. Debenedetti, and A.Z. Panagiotopoulos, Phys. Rev. E 66, 011202 (2002).
54. M. Hemmati, C.T. Moyinihan, and C.A. Angell, J. Chem. Phys. 115, 6663 (2001).
55. A. Scala, F.W. Starr, E. La Nave, et al., Nature 406, 166 (2000).
56. J.R. Errington and P.G. Debenedetti, Nature 409, 318 (2001).
57. J. Mittal, J.R. Errington, and T.M. Truskett, J. Chem. Phys. 125, 076102 (2006).
58. J. Mittal, J.R. Errington, and T.M. Truskett, J. Phys. Chem. B 110, 18147 (2006).
59. J.R. Errington, T.M. Truskett, and J. Mittal, J. Chem, Phys. 125, 244502 (2006).
60. L.V. Woodcock, C.A. Angell, and P. Cheeseman, J. Chem. Phys. 65, 1565 (1976).
61. W.R. Busing, J. Chem. Phys. 57, 3008 (1972).
62. M. Hemmati and C.A. Angell, J. Non-Cryst. Solids 217, 236 (1997).
63. B.W.H. van Beest, G.J. Kramer, and R.A. van Santen, Phys. Rev. Lett. 64, 1955 (1990).
64. G.J. Kramer, N.P. Farragher, and B.W.H van Beest, Phys. Rev. B 43, 5068 (1991).
65. H.J.C Berendsen, J.R. Grigera, and T.P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
66. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, et al., J. Chem. Phys. 79, 926 (1983).
67. M.W. Mahoney and W.L. Jorgensen, J. Chem. Phys. 112, 8910 (2000).
68. H.E. Stanley, S.V. Buldyrev, N. Giovambattista, et al., J. Statist. Phys. 110, 1039 (2003).
69. M. Yamada, S. Mossa, H.E. Stanley, et al., Phys. Rev. Lett. 88, 195701 (2002).
70. W. Smith and T.R. Forester, J. Mol. Graph. 14, 136 (1996).
71. W. Smith, C.W. Yong, and P.M. Rodger, Mol. Simul. 28, 385 (2002). The DL_POLY website is at http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/
72. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, London, 2002).
73. M.D. Allen and D.J. Tildesley, Computer Simulation of Liquids (Clarendon Press, Oxford, 1986).
74. Y. Rosenfield and P. Tarazona, Mol. Phys. 95, 141 (1998).
75. S.N. Chakraborty and C. Chakravarty, Phys. Rev. E 76, 011201 (2007).
76. C. Vega and J.L.F Abascal, J. Chem. Phys. 123, 144504 (2005).