A comparison of methods for melting point calculation using molecular dynamics simulations

Journal of Chemical Physics

Volumn 136, Issue 14, 2012, Pages

  Zhang, Yong ^a   Maginn, Edward J ^a  

^a University of Notre Dame   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPARISON OF METHODS; COMPLEX MOLECULES; DIRECT METHOD; ENERGY-BASED METHODS; EXPERIMENTAL VALUES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; REASONABLE ACCURACY;

CHLORINE COMPOUNDS; IONIC LIQUIDS; MOLECULAR DYNAMICS; MOLECULES;

MELTING POINT;

EID: 84859962992     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3702587     Document Type: Article

References (68)

1. J. Lennard-Jones and A. Devonshire, Proc. R. Soc. London, Ser. A 169, 317 (1939).
2. Z. Jin, P. Gumbsch, K. Lu, and E. Ma, Phys. Rev. Lett. 87, 055703 (2001).
3. S. Luo, A. Strachan, and D. Swift, J. Chem. Phys. 120, 11640 (2004).
4. S. Luo and T. J. Ahrens, App. Phys. Lett. 82, 1836 (2003).
5. B. J. Siwick, J. R. Dwyer, R. E. Jordan, and R. D. Miller, Science 302, 1382 (2003).
6. K. Sokolowski-Tinten, C. Blome, J. Blums, A. Cavalleri, C. Dietrich, A. Tarasevitch, I. Uschmann, E. Forster, M. Kammler, M. Hom-von Hoegen, and D. v. d. Linde, Nature (London) 422, 287 (2003).
7. S. Luo, T. Ahrens, T. Cagin, A. Strachan, W. Goddard, and D. Swift, Phys. Rev. B 68, 134206 (2003).
8. L. Zheng, S. Luo, and D. Thompson, J. Chem. Phys. 124, 154504 (2006).
9. S. Phillpot, J. Lutsko, D. Wolf, and S. Yip, Phys. Rev. B 40, 2831 (1989).
10. J. Lutsko, D. Wolf, S. Phillpot, and S. Yip, Phys. Rev. B 40, 2841 (1989).
11. J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner, and H. Huber, Chem. Phys. 253, 253 (1997).
12. J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner, and H. Huber, J. Chem. Phys. 108, 4107 (1998).
13. P. Agrawal, B. Rice, and D. Thompson, J. Chem. Phys. 118, 9680 (2003).
14. P. M. Agrawal, B. M. Rice, and D. L. Thompson, J. Chem. Phys. 119, 9617 (2003).
15. G. Velardez, S. Alavi, and D. Thompson, J. Chem. Phys. 120, 9151 (2004).
16. J. Morris, C. Wang, K. Ho, and C. Chan, Phys. Rev. B 49, 3109 (1994).
17. A. B. Belonoshko, R. Ahuja, and B. Johansson, Phys. Rev. Lett. 84, 3638 (2000).
18. J. Morris and X. Song, J. Chem. Phys. 116, 9352 (2002).
19. S. W. Watt, J. A. Chisholm, W. Jones, and S. Motherwell, J. Chem. Phys. 121, 9565 (2004).
20. E. Schwegler, M. Sharma, F. Gygi, and G. Galli, Proc. Natl. Acad. Sci. U.S.A. 105, 14779 (2008).
21. S. Yoo, S. S. Xantheas, and X. C. Zeng, Chem. Phys. Lett. 481, 88 (2009).
22. S. Yoo, X. C. Zeng, and S. S. Xantheas, J. Chem. Phys. 130, 221102 (2009).
23. W. Hoover and F. Ree, J. Chem. Phys. 47, 4873 (1967).
24. W. Hoover and F. Ree, J. Chem. Phys. 49, 3609 (1968).
25. D. Frenkel and A. Ladd, J. Chem. Phys. 81, 3188 (1984).
26. G. Grochola, J. Chem. Phys. 120, 2122 (2004).
27. G. Grochola, J. Chem. Phys. 122, 046101 (2005).
28. D. Eike, J. Brennecke, and E. Maginn, J. Chem. Phys. 122, 014115 (2005).
29. D. Eike and E. Maginn, J. Chem. Phys. 124, 164503 (2006).
30. N. Ainslie, J. Mackenzie, and D. Turnbull, J. Phys. Chem. 65, 1718 (1961).
31. R. Cormia, J. Machenzie, and D. Turnbull, J. Appl. Phys. 34, 2239 (1963).
32. P. Stoltze, J. Norskov, and U. Landman, Phys. Rev. Lett. 61, 440 (1988).
33. G. Bilalbegovic, F. Ercolessi, and E. Tosatti, Surf. Sci. Lett. 258, L676 (1991).
34. S. Alavi and D. L. Thompson, Mol. Simul. 32, 999 (2006).
35. S. Jayaraman and E. J. Maginn, J. Chem. Phys. 127, 214504 (2007).
36. N. Wilding and A. Bruce, Phys. Rev. Lett. 85, 5138 (2000).
37. A. D. Bruce and N. B. Wilding, Adv. Chem. Phys. 127, 1 (2003).
38. G. Orkoulas and M. Nayhouse, J. Chem. Phys. 134, 171104 (2011).
39. M. Nayhouse, A. M. Amlani, and G. Orkoulas, J. Chem. Phys. 135, 154103 (2011).
40. M. Nayhouse, A. M. Amlani, and G. Orkoulas, J. Phys.: Condens. Matter 23, 325106 (2011).
41. D. A. Kofke, Mol. Phys. 78, 1331 (1993).
42. D. A. Kofke, J. Chem. Phys. 98, 4149 (1993).
43. R. Agrawal and D. A. Kofke, Mol. Phys. 85, 43 (1995).
44. E. A. Mastny and J. J. de Pablo, J. Chem. Phys. 122, 124109 (2005).
45. F. A. Escobedo, J. Chem. Phys. 123, 044110 (2005).
46. A. Katritzky, A. Lomaka, R. Petrukhin, R. Jain, M. Karelson, A. Visser, and R. Rogers, J. Chem. Inf. Comput. Sci. 42, 71 (2002).
47. D. Eike, J. Brennecke, and E. Maginn, Green Chem. 5, 323 (2003).
48. S. Trohalaki, R. Pachter, G. W. Drake, and T. Hawkins, Energy Fuels 19, 279 (2005).
49. N. Sun, X. He, K. Dong, X. Zhang, X. Lu, H. He, and S. Zhang, Fluid Phase Equilib. 246, 137 (2006).
50. I. Krossing, J. M. Slattery, C. Daguenet, P. J. Dyson, A. Oleinikova, and H. Weingaertner, J. Am. Chem. Soc. 128, 13427 (2006).
51. I. Krossing, J. M. Slattery, C. Daguenet, P. J. Dyson, A. Oleinikova, and H. Weingaertner, J. Am. Chem. Soc. 129, 11296 (2007).
52. U. Preiss, S. Bulut, and I. Krossing, J. Phys. Chem. B 114, 11133 (2010).
53. H. Feng, J. Zhou, and Y. Qian, J. Chem. Phys. 135, 144501 (2011).
54. S. Alavi and D. Thompson, J. Phys. Chem. B 109, 18127 (2005).
55. S. Alavi and D. Thompson, J. Chem. Phys. 122, 154704 (2005).
56. P. Agrawal, B. Rice, L. Zheng, G. Velardez, and D. Thompson, J. Phys. Chem. B 110, 5721 (2006).
57. S. Yoo, X. Zeng, and J. Morris, J. Chem. Phys. 120, 1654 (2004).
58. J. Gezelter, E. Rabani, and B. Berne, J. Chem. Phys. 107, 4618 (1997).
59. C. Cadena and E. J. Maginn, J. Phys. Chem. B 110, 18026 (2006).
60. K. P. Jensen andW. L. Jorgensen, J. Chem. Theory Comput. 2, 1499 (2006).
61. S. Plimpton, J. Comp. Physiol. 117, 1 (1995).
62. P. J. I. Veld, A. E. Ismail, and G. S. Grest, J. Chem. Phys. 127, 144711 (2007).
63. W. G. Hoover, Phys. Rev. A 31, (1985).
64. J. D. Holbrey, W. M. Reichert, M. Nieuwenhuyzen, S. Johnston, K. R. Seddon, and R. D. Rogers, Chem. Commun. 2003, 1636.
65. CRC Handbook of Chemistry and Physics Internet Version 2012, (Taylor & Francis, 2012).
66. H.-O. Hamaguchi and R. Ozawa, Adv. Chem. Phys. 131, 85 (2005).
67. N. Lu, D. A. Kofke, and T. B.Woolf, J. Phys. Chem. B 107, 5598 (2003).
68. D.Wu and D. A. Kofke, J. Chem. Phys. 123, 084109 (2005).