Prediction of the hydration properties of diamondoids from free energy and potential of mean force calculations

Journal of Physical Chemistry B

Volumn 116, Issue 45, 2012, Pages 13467-13471

  MacIel, Cleiton ^a   Malaspina, Thaciana ^b   Fileti, Eudes E ^b  

^a UNIVERSIDADE FEDERAL DO ABC   (Brazil)

^b FEDERAL UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ADAMANTANES; AQUEOUS MEDIUM; DIAMONDOIDS; HYDRATION FREE ENERGIES; HYDRATION PROCESS; HYDRATION PROPERTIES; MOLECULAR DYNAMICS SIMULATIONS; N-ALKANES; POTENTIAL OF MEAN FORCE; THERMODYNAMICAL PROPERTIES; WATER SOLUBILITIES;

FREE ENERGY; MOLECULAR DYNAMICS; ORGANIC SOLVENTS; PARAFFINS;

HYDRATION;

EID: 84869191012     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp3079474     Document Type: Article

References (38)

1. Dahl, J. E.; Liu, S. G.; Carlson, R. M. K. Science 2003, 299, 96-99
2. Marchand, A. P. Science 2003, 299, 52-53
3. Schwertfeger, H.; Fokin, A. A.; Schreiner, P. R. Angew. Chem., Int. Ed. 2007, 47, 1022-1036
4. Dahl, J. E.; Moldowan, J. M.; Peters, K. E.; Claypool, G. E.; Rooney, M. A.; Michael, G. E.; Mello, M. R.; Kohnenk, M. L. Nature 1999, 399, 54-57
5. Drummond, N. D.; Williamson, A. J.; Needs, R. J.; Galli, G. Phys. Rev. Lett. 2005, 95, 096801
6. Byrappa, K.; Adschiri, T. Prog. Cryst. Growth Charact. Mater. 2007, 53, 117-166
7. Chan, Y. C.; Choy, K. K. H.; Chan, A. H. C.; Ng, K. M.; Liu, S.; Sciamanna, S. F.; Dahl, J. E.; Carlson, R. M. K. J. Chem. Eng. Data 2008, 53, 1767-1771
8. Cansell, F.; Aymonier, C. J. Supercrit. Fluids 2009, 47, 508-516
9. Sobolewski, E.; Makowski, M.; Czaplewski, C.; Liwo, A.; Oldziej, S.; Scheraga, H. A. J. Phys. Chem. B 2007, 111, 10765-10774
10. Leach, A. Molecular Modelling: Principles and Applications; Prentice Hall: New York, 2001.
11. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, The Netherlands, 1981.
12. Marti, J.; Gordillo, M. C. Chem. Phys. Lett. 2002, 354, 227-232
13. Skarmoutsosa, I.; Guardia, E. J. Chem. Phys. 2010, 132, 074502-074512
14. Koch, W.; Holthausen, M. C. A ChemistS Guide to Density Functional theory; Wiley-VHC: New York, 2001.
15. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236
16. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373
17. Bussi, G.; Donadio, D.; Parrinello, M. J. Chem. Phys. 2007, 126, 014101-014108
18. Parrinello, M.; Rahman, A. J. Appl. Phys. 1981, 52, 7182-7191
19. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. J. Comput. Chem. 1997, 18, 1463-1472
20. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10093
21. Beutler, T. C.; Mark, A. E.; van Schaik, R. C.; Greber, P. R.; van Gunsteren, W. F. Chem. Phys. Lett. 1994, 222, 529-539
22. Lindahl, E.; Hess, B.; van der Spoel, D. J. Mol. Model. 2001, 7, 306-317
23. Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. Comput. Phys. Commun. 1995, 91, 43-56
24. Shirts, M. R.; Pitera, J. W.; Swope, W. C.; Pande, V. S. J. Chem. Phys. 2003, 119, 5740-5761
25. Torrie, G. M.; Valleau, J. P. J. Comput. Phys. 1977, 23, 187-199
26. Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. J. Comput. Chem. 1992, 13, 1011-1021
27. Frish, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Gaussian 03; Gaussian, Inc.: Wallingford CT, 2003.
28. Matubayasi, N.; Wakai, C.; Nakahara, M. J. Chem. Phys. 1997, 107, 9133-9140
29. Liu, Y.; Li, X.; Wang, L.; Sun, S. Fluid Phase Equilib. 2009, 285, 19-23
30. Chialvo, A. A.; Cummings, P. T. J. Chem. Phys. 1994, 101, 4466-4469
31. Matubayasi, N.; Wakai, C.; Nakahara, M. J. Chem. Phys. 1999, 110, 8000-8012
32. Gao, J. J. Am. Chem. Soc. 1993, 115, 6893-6895
33. Townsend, S. H.; Abraham, M. A.; Gilbert, I.; Huppert, L.; Klein, M. T.; Paspekt, S. C. Ind. Eng. Chem. Res. 1988, 27, 143-149
34. Plugatyr, A.; Nahtigal, I.; Svishchev, I. M. J. Chem. Phys. 2006, 124, 024507-024516
35. Su, Z.; Maroncelli, M. J. Chem. Phys. 2006, 124, 164506-164521
36. Kiselev, M.; Ivlev, D. J. Mol. Liq. 2004, 110, 193-199
37. Hess, B. J. Chem. Phys. 2002, 116, 209-218
38. Makowski, M.; Czaplewski, C.; Liwo, A.; Scheraga, H. A. J. Phys. Chem. B 2010, 114, 993-1003