Open AccessMolecular dynamics simulation of gaseous atomic hydrogen interaction with hydrocarbon grains
Author(s) -
Papoular R.
Publication year - 2005
Publication title -
monthly notices of the royal astronomical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.058
H-Index - 383
eISSN - 1365-2966
pISSN - 0035-8711
DOI - 10.1111/j.1365-2966.2005.08948.x
Subject(s) - hydrogen , physics , molecular dynamics , atomic physics , chemical physics , chemisorption , recoil , hydrocarbon , diffusion , recombination , adsorption , thermodynamics , chemistry , biochemistry , organic chemistry , quantum mechanics , gene
Semi‐empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities are determined as a function of initial velocity of gas atoms. The equilibrium hydrogen coverage of free grains is then derived. These data can be used in calculations of material and energy balance as well as rates of hydrogen recombination on grains. The role of grain temperature is also considered.