Simple liquid models with corrected dielectric constants

Journal of Physical Chemistry B

Volumn 116, Issue 23, 2012, Pages 6936-6944

  Fennell, Christopher J ^a   Li, Libo ^a   Dill, Ken A ^a  

^a STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON TETRACHLORIDE; COMPUTER SIMULATION; DICHLOROMETHANE; LIQUIDS; MOLECULAR STRUCTURE; SOLVENTS;

COMPLEX SOLVENT; ENTHALPY OF VAPORIZATION; EXPERIMENTAL VALUES; FIXED CHARGES; LIQUID DENSITY; LIQUID PROPERTIES; MOLECULAR SIMULATIONS; MOLECULAR TRANSFER; PARAMETRIZATIONS; POLARIZABLE MODEL; SELF-DIFFUSION COEFFICIENTS; SIMPLE LIQUIDS; SOLVENT MODEL;

ORGANIC SOLVENTS;

EID: 84861907442     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp3002383     Document Type: Article

References (52)

1. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935
2. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Simple Point Charge Water. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, The Netherlands, 1981.
3. van der Spoel, D.; van Maaren, P. J.; Berendsen, H. J. C. J. Chem. Phys. 1998, 108, 10220-10230
4. Jorgensen, W. L.; Jenson, C. J. Comput. Chem. 1998, 19, 1179-1186
5. Guillot, B. J. Mol. Liq. 2002, 101, 219-260
6. Horn, H. W.; Swope, W. C.; Pitera, J. W.; Madura, J. D.; Dick, T. J.; Hura, G. L.; Head-Gordon, T. J. Chem. Phys. 2004, 120, 9665-9678
7. Abascala, J. L. F.; Vega, C. J. Chem. Phys. 2005, 123, 234505
8. Rick, S. W.; Stuart, S. A.; Bader, J. S.; Berne, B. J. Mol. Liq. 1994, 65/66, 31-40
9. Tironi,. G.; Brunne, R. M.; van Gunsteren, W. F. Chem. Phys. Lett. 1996, 250, 19-24
10. Mahoney, M. W.; Jorgensen, W. L. J. Chem. Phys. 2000, 112, 8910-8922
11. Glättli, A.; Daura, X.; van Gunsteren, W. F. J. Chem. Phys. 2002, 116, 9811-9828
12. Glättli, A.; Daura, X.; van Gunsteren, W. F. J. Comput. Chem. 2003, 24, 1087-1096
13. Wu, Y.; Tepper, H. L.; Voth, G. A. J. Chem. Phys. 2006, 124, 024503
14. Lamoureux, G.; Faraldo-Gómez, J. D.; Krupin, S.; Noskov, S. Y. Chem. Phys. Lett. 2009, 468, 270-274
15. Kunz, A.-P. E.; Eichenberger, A. P.; van Gunsteren, W. F. Mol. Phys. 2011, 109, 365-372
16. Bondi, A. J. Phys. Chem. 1964, 68, 441-451
17. Gibson, K. D.; Scheraga, H. A. J. Phys. Chem. 1987, 91, 4121-4122
18. Nagle, J. J. Am. Chem. Soc. 1990, 112, 4741-4747
19. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271
20. Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Am. Chem. Soc. 1996, 117, 4363-4366
21. Rick, S. W. J. Chem. Phys. 2004, 120, 6085-6093
22. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics, 84 th ed.; CRC Press, Inc.: Boca Raton, FL, 2004.
23. Garg, S. K.; Bertie, J. E.; Kilp, H.; Smyth, C. P. J. Chem. Phys. 1968, 49, 2551-2562
24. Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. Comput. Phys. Commun. 1995, 91, 43-56
25. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. J. Chem. Theory Comput. 2008, 4, 435-447
26. Ryckaert, J.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341
27. Miyamoto, S.; Kollman, P. A. J. Comput. Chem. 1992, 13, 952-962
28. Essman, U.; Perela, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577-8592
29. Tironi, I. G.; van Gunsteren, W. F. Mol. Phys. 1994, 83, 381-403
30. Fox, T.; Kollman, P. A. J. Phys. Chem. B 1998, 102, 8070-8079
31. Neumann, M. Mol. Phys. 1983, 50, 841-858
32. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Oxford University Press: New York, 1987.
33. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197
34. Watts, H.; Alder, B. J.; Hildebrand, J. H. J. Chem. Phys. 1955, 23, 659-661
35. Bender, H. J.; Zeidler, M. D. Ber. Bunsen-Ges. Phys. Chem. 1971, 75, 236-242
36. Harris, K. R.; Lam, H. N.; Raedt, E.; Easteal, A. J.; Price, W. E.; Woolf, L. A. Mol. Phys. 1990, 71, 1205-1221
37. Brier, P. N.; Perry, A. Adv. Mol. Relax. Interact. Processes 1978, 13, 1-46
38. Sprik, M. J. Chem. Phys. 1991, 95, 6762-6769
39. Pusztai, L.; McGreevy, R. L. Mol. Phys. 1997, 90, 533-539
40. van der Spoel, D.; van Maaren, P. J. J. Chem. Theory Comput. 2006, 2, 1-11
41. Höchtl, P.; Boresch, S.; Bitomsky, W.; Steinhauser, O. J. Chem. Phys. 1998, 109, 4927-4937
42. Chatterjee, S.; Debenedetti, P. G.; Stillinger, F. H.; Lynden-Bell, R. M. J. Chem. Phys. 2008, 128, 124511
43. Mills, R. J. Phys. Chem. 1973, 77, 685-688
44. Kusalik, P. G.; Svishchev, I. M. Science 1994, 265, 1219-1221
45. Sorenson, J. M.; Hura, G.; Glaeser, R. M.; Head-Gordon, T. J. Chem. Phys. 2000, 113, 9149-9161
46. Hura, G.; Russo, D.; Glaeser, R. M.; Head-Gordon, T.; Krack, M.; Parrinello, M. Phys. Chem. Chem. Phys. 2003, 5, 1981-1991
47. Hoy, A. R.; Bunker, P. R. J. Mol. Spectrosc. 1979, 74, 1-8
48. Soper, A. K.; Phillips, M. G. Chem. Phys. 1986, 107, 47-60
49. Báez, L. A.; Clancya, P. J. Chem. Phys. 1994, 101, 9837-9840
50. Kell, G. S. J. Chem. Eng. Data 1975, 20, 97-105
51. Wagner, W.; Pruss, A. J. Phys. Chem. Ref. Data 2002, 31, 387-535
52. Billeter, S. R.; King, P. M.; van Gunsteren, W. F. J. Chem. Phys. 1994, 100, 6692-6699