Modeling reactive scattering of F( 2P) at a liquid squalane interface: A hybrid QM/MM molecular dynamics study

Journal of Physical Chemistry A

Volumn 113, Issue 26, 2009, Pages 7218-7226

  Radak, Brian K ^a   Yockel, Scott ^a   Kim, Dongwook ^a,b   Schatz, George C ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC FLUORINE; CARBON ATOMS; CHEMICAL PROCESS; CLASSICAL MOLECULAR DYNAMICS; COLLISION ENERGIES; COMPUTATIONAL MODEL; DIRECT DYNAMICS; DYNAMIC PARTITIONING; H-ABSTRACTION; HYBRID QM/MM; INCIDENT ANGLES; INCIDENT ENERGY; LIQUID SQUALANE; LIQUID SURFACE; MOLECULAR DYNAMICS SIMULATIONS; NONTHERMAL; ON-THE-FLY; OPLS-AA FORCE FIELD; QM/MM CALCULATIONS; REACTIVE SCATTERING; RESIDENCE TIME; RO-VIBRATIONAL ENERGIES; ROTATIONAL DISTRIBUTIONS; SCATTERING PROCESS; SEMIEMPIRICAL HAMILTONIAN; SQUALANE; STANDARD FORCE FIELD; VIBRATIONAL DISTRIBUTION;

ABSTRACTING; ANGULAR DISTRIBUTION; ATOMS; BOND STRENGTH (CHEMICAL); EXPERIMENTS; FLUORINE; LIGHT SCATTERING; LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; REACTION KINETICS; SCATTERING; SURFACE STRUCTURE;

DYNAMICS;

DRUG DERIVATIVE; ETHANE; FLUORINE; METHANE; SQUALANE; SQUALENE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; GAS; PHYSICAL CHEMISTRY; QUANTUM THEORY; SURFACE PROPERTY; THERMODYNAMICS;

CHEMISTRY, PHYSICAL; ETHANE; FLUORINE; GASES; METHANE; MODELS, CHEMICAL; QUANTUM THEORY; SQUALENE; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 67649522070     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809546r     Document Type: Article

References (40)

1. Hurlbut, F. C.; Beck, D. E. U.C. Eng. Proj. Report HE-150-166, University of California, 1959. (For a more complete history and list of pioneering experimentalists, see ref 2 and references therein.)
2. Nathanson, G. M.; Davidovits, P.; Worsnop, D. R.; Kolb, C. E. J. Phys. Chem. 1996, 100, 13007.
3. (a) Zhang, J.; Garton, D. J.; Minton, T. K. J. Chem. Phys. 2002, 117, 6239.
4. (b) Zhang, J.; Upadhyaya, H. P.; Brunsvold, A. L.; Garton, D. J.; Minton, T. K. J. Phys. Chem. B 2006, 110, 12500.
5. (a) Kelso, H.; Köhler, S. P. K.; Henderson, D. A.; McKendrick, K. G. J. Chem. Phys. 2003, 119, 9985.
6. (b) Köhler, S. P. K.; Allan, M.; Kelso, H.; Henderson, D. A.; McKendrick, K. G. J. Chem. Phys. 2005, 122, 024712.
7. (c) Köhler, S. P. K.; Allan, M.; Costen, M. L.; McKendrick, K. G. J. Phys. Chem. B 2006, 110, 2771.
8. Saecker, M. E.; Nathanson, G. M. J. Chem. Phys. 1993, 99, 7056.
9. (a) Garton, D. J.; Minton, T. K.; Alagia, M.; Balucani, N.; Casvecchia, P.; Volpi, G. G. J. Chem. Phys. 2000, 112, 5975.
10. (b) Garton, D. J.; Minton, T. K.; Alagia, M.; Balucani, N.; Casvecchia, P.; Volpi, G. G. J. Chem. Phys. 2001, 114, 5958.
11. Chapman, W. B.; Blackmon, B. W.; Nizkorodov, S.; Nesbitt, D. J. J. Chem. Phys. 1998, 109, 9306.
12. Harper, W. W.; Nizkorodov, S. A.; Nesbitt, D. J. J. Chem. Phys. 2000, 113, 3670.
13. Whitney, E. S.; Zolot, A. M.; McCoy, A. B.; Francisco, J. S.; Nesbitt, D. J. J. Chem. Phys. 2005, 122, 124310.
14. Chapman, W. B.; Weida, M. J.; Nesbitt, D. J. J. Chem. Phys. 1997, 106, 2248.
15. (a) Zolot, A. M.; Harper, W. W.; Perkins, B. G.; Dagdigian, P. J.; Nesbitt, D. J. J. Chem. Phys. 2006, 125, 021101.
16. (b) Zolot, A. M.; Dagdigian, P. J.; Nesbitt, D. J. J. Phys. Chem. 2008, 129, 194705.
17. (a) Troya, D.; Schatz, G. C. J. Chem. Phys. 2004, 120, 7696.
18. (b) Li, G.; Bosio, S. B. M.; Hase, W. L. J. Mol. Struct. 2000, 556, 43.
19. (c) Köhler, S. P. K.; Allan, M.; Reed, S. K.; Westacott, R. E.; McKendrick, K. G. J. Phys. Chem. B 2006, 110, 11717.
20. Kim, D.; Schatz, G. C. J. Phys. Chem. A 2007, 111, 5019.
21. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.
22. Wick, C. D.; Siepmann, J. I.; Schure, M. R. Anal. Chem. 2002, 74, 3518.
23. Ponder, W.A.; Richards, F. M. J. Comput. Chem. 1987, 8, 1016.
24. (a) Ahlswede, B.; Ju, K. J. Comput. Chem. 1999, 20, 563.
25. (b) Ahlswede, B.; Ju, K. J. Comput. Chem. 1999, 20, 572.
26. Troya, D.; Pascual, R. Z.; Garton, D. J.; Minton, T. K.; Schatz, G. C. J. Phys. Chem. A 2003, 107, 7161.
27. Troya, D.; Pascual, R. Z.; Schatz, G. C. J. Phys. Chem. A 2003, 107, 10497.
28. Roberto-Neto, O.; Machado, F. B. C. Chem. Phys. Lett. 2007, 449, 67.
29. Layfield, J. P.; Sweeney, A.; Troya, D. To be submitted for publication.
30. Kim, D.; Schatz, G. C. Unpublished results.
31. Harper, W. W.; Nizkorodov, S. A.; Nesbitt, D. J. J. Chem. Phys. 2000, 113, 3670.
32. See the Supporting Information for this article.
33. Espinosa-Garcia, J.; Bravo, J. L.; Rangel, C. J. Phys. Chem. A 2007, 111, 2761.
34. Castillo, J. F.; Aoiz, F. J.; Banares, L.; Martinez-Nunez, E.; Fernandez-Ramos, A.; Vazquez, S. J. Phys. Chem. A 2005, 109, 8459.
35. Chase, M. W., Jr. NIST-JANAF Thermochemical Tables. J. Phys. Chem. Ref. Data 1998, 28, 1.
36. Persky, A. Chem. Phys. Lett. 2003, 380, 286.
37. Maricq, M. M.; Szente, J. J. J. Phys. Chem. 1994, 98, 2078.
38. (a) P. Hubert, P.; Herzberg, G. Molecular Spectra and Molecular Structure Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
39. (b) Baldwin, R.; Drewery, G. R.; Walker, R. W. J. Chem. Soc, Faraday Trans. 1984, 80 (1), 2827.
40. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances, 4th ed.; Hemisphere Pub. Co.: New York, 1989.