Molecular modeling of organophosphorous agents and their aqueous solutions

Journal of Physical Chemistry A

Volumn 115, Issue 20, 2011, Pages 5201-5209

  Vishnyakov, Aleksey ^a   Gor, Gennady Yu ^a   Lee, Ming Tsung ^a   Neimark, Alexander V ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL WARFARE AGENTS; DIMETHYL METHYLPHOSPHONATE; DYNAMIC PROPERTY; EXPERIMENTAL STUDIES; FLUOROPHOSPHATE; HYDROPHOBIC AND HYDROPHILIC; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SCALE STRUCTURES; ORGANOPHOSPHOROUS; ORGANOPHOSPHOROUS COMPOUNDS; POLYELECTROLYTE MEMBRANES; PROTECTIVE BARRIER; STRUCTURAL FEATURE;

CHEMICAL WARFARE; ESTERS; HYDROPHILICITY; MOLECULAR DYNAMICS; SOLVATION;

PERMSELECTIVE MEMBRANES;

ORGANOPHOSPHORUS COMPOUND; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DIFFUSION; MOLECULAR DYNAMICS; SOLUTION AND SOLUBILITY;

DIFFUSION; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; ORGANOPHOSPHORUS COMPOUNDS; SOLUTIONS; WATER;

EID: 79959355838     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp200509u     Document Type: Article

References (49)

1. Frishman, G.; Amirav, A. Field Anal. Chem. Technol. 2000, 4, 170.
2. Suzin, Y.; Nir, I.; Kaplan, D. Carbon 2000, 38, 1129.
3. Vo-Dinh, T.; Stokes, D. L. Field Anal. Chem. Technol. 1999, 3, 346.
4. Arbuzov, B. A.; Shavsha, T. G. Izv. Akad. Nauk SSSR, Ser. Khim. 1952, 875.
5. Arbuzov, B. A.; Vinogradova, V. S. Izv. Akad. Nauk SSSR, Ser. Khim. 1952, 865.
6. Kosolapoff, G. M. J. Chem. Soc. 1954, 3222.
7. Kosolapoff, G. M. J. Am. Chem. Soc. 1954, 76, 615.
8. Ewig, C. S.; van Wazer, J. R. J. Mol. Struct.: THEOCHEM 1985, 122, 179.
9. Suenram, R. D.; Lovas, F. J.; Plusquellic, D. F.; Lesarri, A.; Kawashima, Y.; Jensen, J. O.; Samuels, A. C. J. Mol. Spectrosc. 2002, 211, 110.
10. Walker, A. R. H.; Suenram, R. D.; Samuels, A.; Jensen, J.; Ellzy, M. W.; Lochner, J. M.; Zeroka, D. J. Mol. Spectrosc. 2001, 207, 77.
11. Ault, B. S.; David, A. B.; Tevault, D.; Hurley, M. J. Phys. Chem. A 2004, 108, 10094.
12. Bermudez, V. M. J. Phys. Chem. C 2007, 111, 9314.
13. Bermudez, V. M. J. Phys. Chem. C 2007, 111, 3719.
14. Bermudez, V. M. J. Phys. Chem. C 2010, 114, 3063.
15. Barvik, I.; Stepanek, J.; Bok, J. Czech. J. Phys. 1998, 48, 409.
16. Barvik, I.; Stepanek, J.; Bok, J. J. Biomol. Struct. Dyn. 2002, 19, 863.
17. Bencsura, A.; Enyedy, I.; Kovach, I. M. Biochemistry 1995, 34, 8989.
18. Bencsura, A.; Enyedy, I. Y.; Kovach, I. M. J. Am. Chem. Soc. 1996, 118, 8531.
19. Soliva, R.; Monaco, V.; Gomez-Pinto, I.; Meeuwenoord, N. J.; Van der Marel, G. A.; Van Boom, J. H.; Gonzalez, C.; Orozco, M. Nucleic Acids Res. 2001, 29, 2973.
20. Vishnyakov, A.; Neimark, A. V. J. Phys. Chem. A 2004, 108, 1435.
21. Rivin, D.; Meermeier, G.; Schneider, N.; Vishnyakov, A.; Neimark, A. V. J. Phys. Chem. B 2004, 108, 8900.
22. Sokkalingam, N.; Kamath, G.; Coscione, M.; Potoff, J. J. J. Phys. Chem. B 2009, 113, 10292.
23. Lu, X. Y.; Nguyen, V.; Zeng, X. H.; Elliott, B. J.; Gin, D. L. J. Membr. Sci. 2008, 318, 397.
24. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
25. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
26. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
27. Pulay, P.; Baker, J.; Wolinski, K. PQS, version 3.3: Parallel Quantum Solutions: Fayetteville, AR, 1997.
28. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. J. Chem. Theory Comput. 2008, 4, 435.
29. Cowie, J. M. G.; Toporowski, P. M. Can. J. Chem. 1961, 39, 2240.
30. Kenttamaa, J.; Lindberg, J. J. Suom. Kemistil. B 1960, 33, 98.
31. Glättli, A.; Oostenbrink, C.; Daura, X.; Geerke, D. P.; YuI, H.; vanGunsteren, W. F. Braz. J. Phys 2004, 34, 116.
32. Vishnyakov, A.; Lyubartsev, A. P.; Laaksonen, A. J. Phys. Chem. A 2001, 105, 1702.
33. Lyubartsev, A. P.; Laaksonen, A. Comput. Phys. Commun. 2000, 128, 565.
34. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269.
35. Verlet, L. Phys. Rev. 1967, 159, 98.
36. Tuckerman, M.; Berne, B. J.; Martyna, G. J. J. Chem. Phys. 1992, 97, 1990.
37. Hoover, W. G. Phys. Rev. A 1985, 31, 1695.
38. Nose, S. Mol. Phys. 1984, 52, 255.
39. Bartelt-Hunt, S. L.; Knappe, D. R. U.; Barlaz, M. A. Crit. Rev. Environ. Sci. Technol. 2008, 38, 112.
40. Preston, J. M.; Starrock, V. Partial vapour pressures and activity coefficients of GB and GD in aqueous solution, 1983.
41. Landau, L. D.; Lifshitz, E. M. Fluid Mechanics, 2nd ed.; Pergamon Press: New York, 1987; Vol. 6, Course of Theoretical Physics.
42. Lyubartsev, A. P.; Laaksonen, A. J. Biomol. Struct. Dyn. 1998, 16, 579.
43. Yeh, I.-C.; Hummer, G. J. Phys. Chem. B 2004, 108, 15873.
44. Giotto, M. V.; Zhang, J. H.; Inglefield, P. T.; Wen, W. Y.; Jones, A. A. Macromolecules 2003, 36, 4397.
45. Meresi, G.; Wang, Y.; Bandis, A.; Inglefield, P. T.; Jones, A. A.; Wen, W. Y. Polymer 2001, 42, 6153.
46. Stubbs, J. M.; Potoff, J. J.; Siepmann, J. I. J. Phys. Chem. B 2004, 108, 17596.
47. Langford, R. E. Introduction to Weapons of Mass Destruction- Radiological, Chemical and Biological; John Wiley & Sons: Hoboken, NJ, 2004.
48. Silver, S. D. J. Ind. Hyg. Toxicol. 1948, 30, 307.
49. The Merck Index: An Encyclopedia of Chemicals, Drugs, and BiologicalsMerck Index, 11th ed.; Budavari, S., Ed.; Merck & Co.: Rahway, NJ, 1989; p 814.