A new reverse Monte Carlo simulation code combined with molecular mechanics simulation (RMC-MM) for molecular and ionic liquids

Journal of Molecular Liquids

Volumn 147, Issue 3, 2009, Pages 182-185

  Morita, Hidetoshi ^a   Kohara, Shinji ^b   Usuki, Takeshi ^a  

^a YAMAGATA UNIVERSITY   (Japan)

^b JAPAN SYNCHROTRON RADIATION RESEARCH INSTITUTE   (Japan)

Author keywords

Ionic liquid; Molecular liquid; Molecular mechanics simulation; Reverse Monte Carlo simulation

Indexed keywords

CHLORIDE MELT; HYBRID METHOD; IMIDAZOLIUM; INTERMOLECULAR CORRELATIONS; MOLECULAR LIQUID; MOLECULAR LIQUIDS; MOLECULAR MECHANICS METHOD; MOLECULAR MECHANICS SIMULATION; REVERSE MONTE CARLO SIMULATION;

CHLORINE COMPOUNDS; IONIZATION OF LIQUIDS; IONS; METHOD OF MOMENTS; MOLECULAR MECHANICS; MOLECULAR STRUCTURE; MONTE CARLO METHODS;

IONIC LIQUIDS;

EID: 67349257798     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molliq.2009.03.007     Document Type: Article

References (31)

1. Takahashi S., Koura N., Kohara S., Saboungi M.L., and Curtiss L.A. Plasmas & Ions 2 (1999) 91
2. Dupont J., de Souza R.F., and Suarez P.A.Z. Chem. Rev. 102 (2002) 3667
3. Takahashi S., Suzuya K., Kohara S., Koura N., Curtiss L.A., and Saboungi M.L. Z. Phys. Chem. 209 (1999) 209
4. Hagiwara R., Matsumoto K., Tsuda T., Ito Y., Kohara S., Suzuya K., Matsumoto H., and Miyazaki Y. J. Non-Cryst. Solids 312-314 (2002) 414
5. McGreevy R.L., and Pusztai L. Molec. Simul. 1 (1988) 359
6. Metropolis N., Rosenbluth A.W., Rosenbluth M.N., Teller A.H., and Teller E. J. Chem. Phys. 21 (1953) 1087
7. Tucker M.G., Keen D.A., Dove M.T., and Tarachenko K. J. Phys.: Condens. Matter 17 (2005) S67
8. McGreevy R.L. Nucl. Instrum. Methods Phys. Res. A 354 (1995) 1
9. McGreevy R.L., and Zetterström P. J. Non-Cryst. Solids 293-295 (2001) 297
10. McGreevy R.L. J. Phys.: Condens. Matter 13 (2001) R877
11. Evrard G., and Pusztai L. J. Phys.: Condens. Matter 17 (2005) S1
12. Gereben O., Jóvári P., Temleitner L., and Pusztai L. J. Optelect. Adv. Mater. 9 (2007) 3021
13. Ponder J.W., and Richards F.M. J. Comput. Chem. 8 (1987) 1016
14. Kundrot C.E., Ponder J.W., and Richards F.M. J. Comput. Chem. 12 (1991) 402
15. Hodsdon M.E., Ponder J.W., and Cistola D.P. J. Mol. Biol. 264 (1996) 585
16. Pappu R.V., Hart R.K., and Ponder J.W. J. Phys. Chem. B 102 (1998) 9725
17. Ren P., and Ponder J.W. J. Comput. Chem. 23 (2002) 1497
18. Ren P., and Ponder J.W. J. Phys. Chem. B 107 (2003) 5933
19. H. Morita, T. Usuki, S. Kohara, M. Takata, A. C. Hannon, J. Phys.: Condens. Matter. submitted for publication
20. Allinger N.L., Yuh Y.H., and Lii J.H. J. Am. Chem. Soc. 111 (1989) 8551
21. Andrade J., Böes E., and Stassen H. J. Phys. Chem. B 106 (2002) 3546
22. Isshiki M., Ohishi Y., Goto S., Takeshita K., and Ishikawa T. Nucl. Instrum. Methods A 467-468 (2001) 663
23. Kohara S., Suzuya K., Kashihara Y., Matsumoto N., Umesaki N., and Sakai I. Nucl. Instrum. Methods A 467-468 (2001) 1030
24. Kohara S., Itou M., Suzuya K., Inamura Y., Sakurai Y., Ohishi Y., and Takata M. J. Phys.: Condens. Matter 19 (2007) 506101
25. Misawa M. J. Chem. Phys. 91 (1989) 5648
26. Jóvári P., Mészáros G., Pusztai L., and Sváb E. J. Chem. Phys. 114 (2001) 8082
27. Rey R. J. Chem. Phys. 126 (2007) 164506
28. http://www.isis.rl.ac.uk/disordered/Database/DBMain.htm.
29. Wright A.C., Etherington G., Desa J.A.E., Sinclair R.N., Connell G.A.N., and Mikkelsen Jr. J.C. J. Non-Cryst. Solids 49 (1982) 63
30. Hardacre C., Holbrey J.D., McMath S.E.J., Bowron D.T., and Soper A.K. J. Chem. Phys. 118 (2003) 273
31. de Andrade J., Böes E.S., and Satssen H. J. Phys. Chem. B. 112 (2008) 8966