Monte Carlo simulations of H2 formation on grains of varying surface roughness

被引:70
|
作者
Cuppen, HM [1 ]
Herbst, E
机构
[1] Ohio State Univ, Dept Phys, Columbus, OH 43210 USA
[2] Ohio State Univ, Dept Phys, Columbus, OH 43210 USA
[3] Ohio State Univ, Dept Astron, Columbus, OH 43210 USA
[4] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA
关键词
molecular processes; ISM : molecules;
D O I
10.1111/j.1365-2966.2005.09189.x
中图分类号
P1 [天文学];
学科分类号
0704 ;
摘要
Continuous-time random-walk Monte Carlo simulations of H-2 formation on a variety of grain surfaces of varying roughness based on olivine and amorphous carbon have been performed. With these inhomogeneous surfaces, we find that the temperature range over which efficient H-2 formation occurs in the interstellar medium is larger than it is for flat surfaces characterized by single values of the energy parameters for hydrogen-atom adsorbates. Our results show, in particular, that the formation of H-2 on non-flat interstellar grains can occur efficiently at typical surface temperatures in diffuse interstellar clouds, although the results are dependent on the strength of lateral bonds between H atoms and the surface.
引用
收藏
页码:565 / 576
页数:12
相关论文
共 50 条
  • [41] A Monte Carlo simulation study of H2 layers on NaCl(001)
    Dawoud, J. N.
    Sallabi, A. K.
    Jack, D. B.
    APPLIED SURFACE SCIENCE, 2008, 254 (23) : 7807 - 7811
  • [42] Monte-Carlo simulation of kinetics of H2 molecular adsorption
    Petrova, NV
    Yakovkin, IN
    Ptushinskii, YG
    SURFACE SCIENCE, 2002, 497 (1-3) : 349 - 355
  • [43] Rovibrationally averaged properties of H2 using Monte Carlo methods
    Alexander, S. A.
    Coldwell, R. L.
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2007, 107 (02) : 345 - 352
  • [44] Evolution of surface roughness during copper electrodeposition in the presence of additives - Comparison of experiments and Monte Carlo simulations
    Drews, TO
    Ganley, JC
    Alkire, RC
    JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2003, 150 (05) : C325 - C334
  • [45] Monte Carlo simulations of stereocomplex formation in multiblock copolymers
    Qiu, Xiaoyan
    Liu, Rongjuan
    Nie, Yijing
    Liu, Yong
    Liang, Zhaopeng
    Yang, Jun
    Zhou, Zhiping
    Hao, Tongfan
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 21 (24) : 13296 - 13303
  • [46] Monte Carlo Simulations of Silica Polymerization and Network Formation
    Malani, Ateeque
    Auerbach, Scott M.
    Monson, Peter A.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (32): : 15988 - 16000
  • [47] Quantum Monte Carlo Calculations on a Benchmark Molecule-Metal Surface Reaction: H2 + CU(111)
    Doblhoff-Dier, Katharina
    Meyer, Jorg
    Hoggan, Philip E.
    Kroes, Geert-Jan
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (07) : 3208 - 3219
  • [48] Hydrogen Uptake by {H[Mg(HCOO)3]⊃NHMe2}∞ and Determination of Its H2 Adsorption Sites through Monte Carlo Simulations
    Rossin, Andrea
    Fairen-Jimenez, David
    Dueren, Tina
    Giambastiani, Giuliano
    Peruzzini, Maurizio
    Vitillo, Jenny G.
    LANGMUIR, 2011, 27 (16) : 10124 - 10131
  • [49] Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation
    Sharma, Rajesh O.
    Hoggan, Philip E.
    STATE OF THE ART OF MOLECULAR ELECTRONIC STRUCTURE COMPUTATIONS: CORRELATION METHODS, BASIS SETS AND MORE, 2019, 79 : 311 - 322
  • [50] Dynamics of H2 formation on a graphite surface
    Ree, J
    Kim, YH
    Shin, HK
    CHEMICAL PHYSICS LETTERS, 2002, 353 (5-6) : 368 - 378