Implementation of dynamical nucleation theory effective fragment potentials method for modeling aerosol chemistry

Journal of Physical Chemistry A

Volumn 115, Issue 48, 2011, Pages 13987-13996

  Devarajan, Ajitha ^a   Windus, Theresa L ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AEROSOL CHEMISTRY; AEROSOL PARTICLES; CHEMICAL ENVIRONMENT; CLUSTER SIZES; DYNAMICAL NUCLEATION THEORIES; EFFECTIVE FRAGMENT POTENTIALS; ELECTRONIC STRUCTURE THEORY; EVAPORATION RATE; MODEL POTENTIAL; MOLECULAR CLUSTERS; MOLECULAR PROPERTIES; MOLECULAR SCALE MODELS; MONTE CARLO SIMULATION; MULTICOMPONENTS; NUCLEATION KINETICS; NUCLEATION PROCESS; NUCLEATION RATE; SMALL CLUSTERS; STRUCTURE FACTORS; TRANSITION STATE; VARIATIONAL TRANSITION STATE THEORY; WATER HEXAMERS; WATER MOLECULE;

ATMOSPHERIC AEROSOLS; CALCULATIONS; COMPUTER SIMULATION; ELECTRONIC STATES; ELECTRONIC STRUCTURE; EVAPORATION; HYDROGEN BONDS; MOLECULES; NUCLEATION; RATE CONSTANTS; REACTION KINETICS; TOPOLOGY;

MONTE CARLO METHODS;

EID: 82555165489     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp207429r     Document Type: Article

References (58)

1. Ziemann, P. J. Nature 2009, 46, 117
2. Andrese, M. O.; Rosenfeld, D. Earth. Sci. Rev. 2008, 89, 131
3. Seinfeld, J. H. Atmospheric Chemistry and Physics of Air pollution; Wiley: New York, 1986.
4. Seinfeld, J. H.; Charlson, R.; Durkee, P. A.; Hegg, D.;; Huebert, B. J.;; Kiehl, J.;; McCormick, M. P.;; Ogren, J. A.;; Penner, J. E.;; Ramaswamy, V.;; Slinn, W. G. N.;; Slade, D. H.; Bouadjemi, D. Aerosol Radiative Forcing and Climate Change; National Academy Press: Washington, D.C., 1996.
5. Abraham, F. F. Homogeneous Nucleation Theory; Academic Press: New York, 1974.
6. Reiss, H. In 15th International Conference on Nucleation and Atmospheric Aerosols; Hale, B. N.; Kulmala, M., Eds.; AIP, Conf. Proc., Rolla, Missouri, USA, American Institute of Physics: Melville, NY, 2000; Vol. 534, p 181.
7. Shenter, G. K.; Kathmann, S. M.; Garrett, B. C. J. Chem.Phys. 1999, 110, 7951
8. Kathmann, S. M.; Schenter, G. K.; Garrett, B. C. J. Chem. Phys. 2002, 116, 5046
9. Kathmann, S. M.; Schenter, G. K.; Garrett, B. C. J. Chem. Phys. 2004, 120, 9133
10. Kathmann, S. M.; Schenter, G. K.; Garrett, B. C. Phys. Rev. Lett. 2007, 98, 109603
11. Crosby, L. D; Kathmann, S. M.; Windus, T. L. J. Comput. Chem. 2009, 30, 743
12. Windus, T. L.; Kathmann, S. M.; Crosby, D. L. J. Phys.: Conf. Ser. 2008, 125, 012017
13. Garret, B. C.; Truhlar, D. G. J. Phys. Chem. 1979, 83, 1052
14. Wigner, E. Trans. Faraday Soc. 1938, 34, 29
15. Metropolis, N.; Ulam, S. J. Am. Stat. Assoc. 1949, 44, 335
16. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J. Chem. Phys. 1953, 21, 1087
17. Schmidt, M. W.; Gordon, M. S. Annu. Rev. Phys. Chem. 1998, 49, 233
18. Windus, T.L.; Schmidt, M.W.;; Gordon, M.S. Parallel Processing With the Ab Initio Program GAMESS. In Toward Teraflop Computing and New Grand Challenge Applications; Kalia, R. J.,; Vashishta, P., Eds.; Nova Science Publishers: New York, 1995; Vol. 9, p 189.
19. Ajitha, D.; Pal, S. J. Chem. Phys. 2001, 114, 3830
20. Ajitha, D.; Fedorov, D. G.; Finley, J. P.; Hirao, K. J. Chem. Phys. 2002, 117, 7068
21. Devarajan, A.; Gaenko, A. V.; Khait, Y. G.; Hoffmann, M. R. J. Phys. Chem A 2008, 112, 2677
22. Devarajan, A.; Gaenko, A.; Lindh, R.; Malmqvist, P.Å. Int. J. Quantum Chem. 2009, 109, 1962
23. Devarajan, A.; Gaenko, A.; Autschbach, J. J. Chem. Phys. 2009, 130, 194102
24. Day, P. N.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Krauss, M.; Garmer, D.; Basch, H.; Cohen, D. J. Chem. Phys. 1996, 105, 1968
25. Jensen, J. H.; Gordon, M. S. J. Chem. Phys. 1998, 108, 4772
26. Jensen, J. H. J. Chem. Phys. 2001, 114, 8775
27. Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V.; Stevens, W. J. J. Phys. Chem. A 2001, 105, 293
28. Adamovic, I.; Gordon, M. S. Mol. Phys. 2005, 103, 379
29. Li, H.; Gordon, M. S.; Jensen, J. H. J. Chem. Phys. 2006, 124, 214108
30. Adamovic, I.; Freitag, M. A.; Gordon, M. S. J. Chem. Phys. 2003, 118, 6725
31. Slipchenko, L. V.; Gordon, M. S. J. Comput. Chem. 2007, 28, 276
32. Slipchenko, L. V.; Gordon, M. S. Mol. Phys. 2009, 107, 999
33. Kemp, D. D.; Rintelman, J.; Gordon, M. S.; Jensen, J. H. Theor. Chem. Acc. 2010, 125, 481
34. Stone, A. J. Chem. Phys. Lett. 1981, 83, 233
35. Adamovic, I.; Li, H.; Lamm, M. H.; Gordon, M. S. J. Phys. Chem. A 2006, 110, 519
36. Smith, T.; Slipchenko, L. V.; Gordon, M. S. J. Phys. Chem. A 2008, 112, 5286
37. Slipchenko, L. V.; Gordon, M. S. J. Phys. Chem A. 2009, 113, 2092
38. Mullin, J. M.; Roskop, L. B.; Pruitt, S. R.; Collins, M. A.; Gordon, M. S. J. Phys. Chem. A 2009, 113, 9945
39. Crosby, L. D.; Windus, T. L. J. Phys. Chem. A 2009, 113, 607
40. Vattulainen, I.; Kankaala, K.; Saarinen, J.; Ala-Nissila, T. Comput. Phys. Commun. 1995, 86, 209
41. Dang, L. X.; Chang, T. M. J. Chem. Phys. 1997, 106, 8149
42. Truhlar, D. G.; Isaacson, A. D.;; Garrett, B. C. In Theory of Chemical Reaction Dynamics; Baer, M., Ed.; CRC: Boca Raton, FL, 1985; Vol. IV, p 65.
43. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771
44. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347
45. Gordon, M. S.;; Schmidt, M. W. In Theory and Applications of Computational Chemistry, The First Forty Years; Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; pp 1167-1189.
46. ten Wolde, P. R.; Ruiz-Montero, M. J.; Frenkel, D. J. Chem. Phys. 1999, 110, 1591
47. Schaaf, P.; Senger, B.; Voegel, J. C.; Bowles, R. K.; Reiss, H. J. Chem. Phys. 2001, 114, 8091
48. Kathmann, S. M.; Palmer, B. J.; Schenter, G. K.; Garrett, B. C. J. Chem. Phys. 2008, 128, 64306
49. Netzloff, H. M.; Gordon, M. S. J.Chem. Phys. 2004, 121, 2711
50. Schenter, G. K. J. Chem. Phys. 2002, 117, 6573
51. Hodges, M. P.; Wheatley, R. J.; Schenter, G. K.; Harvey, A. H. J. Chem. Phys. 2004, 120, 710
52. Walker, B.; Michaelides, A. J. Chem. Phys. 2010, 133, 174306
53. Lenton, T. M.; Vaughan, N. E. Atmos. Chem. Phys. Discuss. 2009, 9, 2559
54. Kiendler-Scharr, A.; Wildt, J; Maso, M. D.; Hohaus, T.; Kleist, E.; Mentel, T. F.; Tillmann, R.; Uerlings, R.; Schurr, U.; Wahner, A. Nature 2009, 461, 381
55. Kathmann, S.; Schenter, G. K.; Garret, B. C. J. Chem. Phys. 2004, 120, 9133
56. http://webbook.nist.gov/ (accessed July 1, 2010).
57. Schmidt, M. W.; Fletcher, G. D.; Bode, B. M.; Gordon, M. S. The Distributed Data Interface in GAMESS Comput. Phys. Commun. 2000, 128, 190
58. Fedorov, D. G.; Olson, R. M.; Kitaura, K.; Gordon, M. S.; Koseki, S. A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO) J. Comput. Chem. 2004, 25, 872