Reactive molecular dynamics studies of DMMP adsorption and reactivity on amorphous silica surfaces

Journal of Physical Chemistry C

Volumn 114, Issue 44, 2010, Pages 18894-18902

  Quenneville, Jason ^a   Taylor, Ramona S ^a   Van Duin, Adri C T ^b  

^a SPECTRAL SCIENCES INC   (United States)

^b The Center for Nanotechnology Education and Utilization   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS SILICA; COVALENT BONDING; DIMETHYL METHYLPHOSPHONATE; HYDROGEN BONDINGS; HYDROXYLATED SILICA; QUANTUM CHEMICAL STUDIES; REACTIVE FORCE FIELD; SILICA CLUSTERS; SURFACE COVERAGES; SURFACE HYDRATION; VAN DER WAALS INTERACTIONS; WATER LAYERS;

ADSORPTION; BINDING ENERGY; COMPUTER SIMULATION; HYDROGEN BONDS; HYDROXYLATION; MOLECULAR DYNAMICS; OXYGEN; QUANTUM CHEMISTRY; REACTION KINETICS; SILICA; SURFACE CHEMISTRY; VAN DER WAALS FORCES;

SURFACE DEFECTS;

EID: 78149238562     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp104547u     Document Type: Article

References (57)

1. Hurley, M. M.; Wright, J. B.; Lushington, G. H.; White, W. E. Theor. Chem. Acc. 2003, 109, 160
2. Bizzigotti, G. O.; Castelly, H.; Hafez, A. M.; Smith, W. H. B.; Whitmire, M. T. Chem. Rev. 2009, 109, 236
3. Wesely, M. L. Atmos. Environ. 1989, 23, 1293
4. Mackay, D.; Guardo, A. D.; Kicsi, G.; Cowan, C. E. Environ. Toxicol. Chem. 1996, 15, 1618
5. Bartelt-Hunt, S.; Barlaz, M. A.; Knappe, D. R. U.; Kjeldsen, P. Environ. Sci. Technol. 2006, 40, 4219
6. Montauban, C.; Begos, A.; Bellier, B. Anal. Chem. 2004, 76, 2791
7. Brevett, C. A. S.; Sumpter, K. B.; Pence, J.; Nickol, R. G.; King, B. E.; Giannaras, C. V.; Durst, H. D. J. Phys. Chem. C 2009, 113, 6622
8. Wagner, G. W.; O'Connor, R. J.; Procell, L. R. Langmuir 2001, 17, 4336
9. Da'gostino, P. A.; Hancock, J. R.; Provost, L. R. J. Chromatography A 2001, 912, 291
10. Groenewold, G. S.; Williams, J. M.; Appelhans, A. D.; Gresham, G. L.; Olson, J. E.; Jeffery, M. T.; Rowland, B. Environ. Sci. Tehcnol. 2002, 36, 4790
11. Henderson, M. A.; Jin, T.; White, J. M. J. Phys. Chem. 1986, 90, 4607
12. Kanan, S. M.; Tripp, C. P. Langmuir 2001, 17, 2213
13. Kanan, S. M.; Tripp, C. P. Langmuir 2002, 18, 722
14. Gay, I. D.; McFarlan, A. J.; Morrow, B. A. J. Phys. Chem. 1991, 95, 1360
15. Ekerdt, J. G.; Klabunde, K. J.; Shapley, J. R.; White, J. M.; Yates, J. T., Jr. J. Phys. Chem. 1988, 92, 6182
16. Ferguson-McPherson, M. K.; Low, E. R.; Esker, A. R.; Morris, J. R. Langmuir 2005, 21, 11226
17. Kinney, D. R.; Chuang, I. S.; Maciel, G. E. J. Am. Chem. Soc. 1993, 115, 8695
18. Lange, K. R. J. Colloid Sci. 1965, 20, 231
19. D'Souza, A. S.; Pantano, C. G. J. Am. Ceram. Soc. 1999, 82, 1289
20. Du, J.; Cormack, A. N. J. Am. Ceram. Soc. 2005, 88, 2532
21. van Duin, A. C. T.; Dasgupta, S.; Lorant, F., III. J. Phys. Chem. A 2001, 105, 9396
22. Van Duin, A. C. T.; Strachan, A.; Stewman, S.; Zhang, Q.; Xu, X., III. J. Phys. Chem. A 2003, 107, 3803
23. Chenoweth, K.; Cheung, S.; van Duin, A. C. T.; Goddard, W. A., III.; Kober, E. M. J. Am. Chem. Soc. 2005, 127, 7192
24. Strachan, A.; Kober, E. M.; van Duin, A. C. T.; Oxgaard, J., III. J. Chem. Phys. 2005, 122 054502
25. Abell, G. C. Phys. Rev. B 1985, 31, 6184
26. Tersoff, J. Phys. Rev. Lett. 1986, 56, 632
27. Tersoff, J. Phys. Rev. B 1989, 39, 5566
28. Brenner, D. W. Phys. Rev. B 1990, 42, 9458
29. Brenner, D. W.; Shenderova, O. A.; Harrison, J. A.; Stuart, S. J.; Ni, B.; Sinnott, S. B. J. Phys.: Condens. Matter 2002, 14, 783
30. Mortier, W. J.; Ghosh, S. K.; Shankar, S. J. J. Am. Chem. Soc. 1986, 108, 4315
31. Vishnyakov, A.; Neimark, A. V. J. Phys. Chem. A 2004, 108, 1435
32. Conforti, P. F.; Braunstein, M.; Dodd, J. A. J. Phys. Chem. A 2009, 113, 13752
33. Yang, L.; Shroll, R. M.; Zhang, J.; Lourdaraj, U.; Hase, W. L. J. Phys. Chem. A. 2009, 113, 13762
34. Seckute, J.; Menke, J. L.; Emnett, R. J.; Patterson, E. V.; Cramer, C. J. J. Org. Chem. 2005, 70, 8649
35. Daniel, K. A.; Kopff, L. A.; Patterson, E. V. J. Phys. Org. Chem. 2008, 21, 321
36. Michalkova, A.; Gorb, L.; Ilchenko, M.; Zhikol, O. A.; Shishkin, O. V.; Leszczynski, J. J. Phys. Chem. B 2004, 108, 1918
37. Michalkova, A.; Ilchenko, M.; Gorb, L.; Leszczynski, J. J. Phys. Chem. B 2004, 108, 5294
38. Gorb, L.; Lutchyn, R.; Zub, Y.; Leszczynski, D.; Leszczynski, J. J. Molec. Struct. 2006, 766, 151
39. Michalkova, A.; Martinez, J.; Zhikol, O. A.; Gorb, L.; Shishkin, O. V.; Leszczynski, D.; Leszczynski, J. J. Phys. Chem. B 2006, 110, 21175
40. Bermudez, V. M. Surf. Sci. 2008, 602, 1938
41. Bermudez, V. M. J. Phys. Chem. C 2009, 113, 1917
42. Taylor, R. S.; Guiang, C.; Shroll, R. M. Determining the Reactivity of Chemical Warfare Agents on Metal Oxide Surfaces via Computational Chemistry, Proceedings of Chemical and Biological Defense Physical Science and Technology Conference; November 17-21 2008, New Orleans.
43. Bermudez, V. M. J. Phys. Chem. C 2007, 111, 9314
44. Raymand, D.; van Duin, A. C. T.; SpA ngberg, D.; Goddard, W. A., III.; Hermannson, K. Surf. Sci., 2010, accepted for publication.
45. van Duin, A. C. T.; Strachan, A.; Stewman, S.; Zhang, Q., III. J. Phys. Chem. A 2003, 107, 3803
46. Zhu, R.; Janetzko, F.; Zhang, Y.; van Duin, A. C. T.; Goddard, W. A., III.; Salahub, D. R. Theor. Chem. Acc. 2008, 120, 479
47. Thompson, A. P. GRASP: General Reactive Atomistic Simulation Program, v4.0; Sandia National Laboratories, 2005.
48. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623
49. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007
50. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A., Gaussian 03, Revision C.02 Gaussian, Inc.: Wallingford, CT, 2004.
51. 2 potential of Du and Cormack. (51, 52) More details about the initial equilibration process can be found in ref 51.
52. Du, J.; Corrales, L. R. Nucl. Instrum. Methods Phys. Res., Sect. B 2007, 255, 177
53. Du, J.; Cormack, A. N. J. Non-Cryst. Solids 2005, 351, 2263
54. Mozzi, R. L.; Warren, B. E. J. Appl. Crystallogr. 1969, 2, 164
55. Tielens, R.; Gervais, C.; Lambert, J. F.; Mauri, F.; Costa, D. Chem. Mater. 2008, 20, 3336
56. Kobayashi, T.; DiVerdi, J. A.; Maciel, G. E. J. Phys. Chem. C. 2008, 112, 4315
57. Zhuravlev, L. T. Langmuir 1987, 3, 316