Structure of water-sulfuric acid clusters from molecular dynamics simulations

Boreal Environment Research

Volumn 14, Issue 4, 2009, Pages 654-661

  Toivola, Martta ^a   Napari, Ismo ^a   Vehkamäki, Hanna ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

INSECTIVORA;

EID: 69949104566     PISSN: 12396095     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (21)

1. Al Natsheh A., Nadykto A.B., Mikkelsen K.V., Fangqun Y. & Ruuskanen J. 2004. Sulfuric acid and sulfuric acid hydrates in the gas phase: a DFT investigation. J. Phys. Chem. A 108: 8914-8929
2. Berendsen H.J.C, van der Spoel D. & van Drunen R. 1995. GROMACS - a message-passing parallel molecular-dynamics implementation, Comp. Phys. Comm. 91: 43-56.
3. Bianco R. & Hyenes J.T. 2005. Heterogeneous reactions important in atmospheric ozone depletion: a theoretical perspective. Ace. Chem. Res. 39: 159-165.
4. Choe Y.-K., Tsuchida E. & Ikeshoji T. 2007. Frist-principles molecular dynamics study on aqueous sulfuric acid solutions. J. Chem. Phys. 126, 154510.
5. n (n = 6-9). Chem. Phys. Lett. 390: 307-313.
6. Ding C.-G., Laasonen K. & Laaksonen A. 2003. Two sulfuric acids in small water clusters. J. Phys. Chem. A 107: 8648-8658.
7. Ding C.-G., Taskila T., Laasonen K. & Laaksonen A. 2003. Reliable potential for small sulfuric acid-water clusters. Chem. Phys. 287: 7-19.
8. Hoover W.G. 1985. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31: 1695-1697.
9. 2 and its implications for the formation of new atmospheric particles. J. Mol. Struc. 497: 19-37.
10. Jungwrith P. & Tobias D.J. 2006. Specific ion at the air/water interface. Chem. Rev. 106: 1259-1281.
11. Julin J., Napari I. & Vehkamäki H. 2008. Equilibrium sizes and formation energies of small and large Lennard-Jones clusters from molecular dynamics. A consistent comparison to Monte Carlo simulations and density functional theories. J. Chem. Phys. 129: 234508.
12. Kathmann S.M. & Hale B.N. 2001. Monte Carlo simulations of small sulfuric acid-water clusters. J. Phys. Chem. B 105: 11719-11728.
13. Kulmala M. 2003. How particles nucleate and grow. Science 302: 1000-1001.
14. Kusaka I., Wang Z.-G & Seinfeld J.H. 1998. Binary nucleation of sulfuric acid-water: Monte Carlo simulation. J. Chem. Phys. 108: 6829-6848.
15. Noppel M., Vehkamäki H. & Kulmala M. 2002. An improved model for hydrate formation in sulfuric acid-water nucleation. J. Chem. Phys. 116: 218-228.
16. n (n = 1-5) - a molecular orbital study. J. Chem. Phys. 103: 3535-3547.
17. Sihto S.-L., Kulmala M., Kerminen, V.-M., Dal Maso M., Petäjä T, Riipinen I., Korhonen H, Arnold F., Janson R., Boy M., Laaksonen A. & Lehtinen K.E.J. 2006. Atmospheric sulphuric acid and aerosol formation: implications from atmospheric measurements for nucleation and early growth mechanisms. Atmos. Chem. Phys. 6: 4079-4091.
18. Spracklen D. V., Carslaw K.S., Kulmala M., Kerminen V.-M., Mann GW. & Sihto S.-L. 2006. The contribution of boundary layer nucleation events to total particle concentrations on regional and global scales. Atmos. Chem. Phys. 6: 5631-5648.
19. Wayne R.P. 2000. Chemistry of atmospheres: an introduction to the chemistry of the atmospheres of earth, the planets and their satellites. Oxford University Press, Oxford.
20. Wedekind J. & Reguera D. 2007. What is the best definition of a liquid cluster at the molecular scale? J. Chem. Phys. 127, 154516.
21. Yue G.K, Poole L.R., Wang P.-H. & Chiou E.W. 1994. Stratospheric aerosol acidity, density, and refractive index deduced from SAGE II and NMC temperature data. J. Geophys. Res. 99: 3727-3738.