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Title: Three-dimensional, off-lattice Monte-Carlo kinetics simulations of interstellar grain chemistry and ice structure

The first off-lattice Monte Carlo kinetics model of interstellar dust grain surface chemistry is presented. The positions of all surface particles are determined explicitly, according to the local potential minima resulting from the pair-wise interactions of contiguous atoms and molecules, rather than by a pre-defined lattice structure. The model is capable of simulating chemical kinetics on any arbitrary dust grain morphology, as determined by the user-defined positions of each individual dust grain atom. A simple method is devised for the determination of the most likely diffusion pathways and their associated energy barriers for surface species. The model is applied to a small, idealized dust grain, adopting various gas densities and using a small chemical network. Hydrogen and oxygen atoms accrete onto the grain to produce H{sub 2}O, H{sub 2}, O{sub 2}, and H{sub 2}O{sub 2}. The off-lattice method allows the ice structure to evolve freely; the ice mantle porosity is found to be dependent on the gas density, which controls the accretion rate. A gas density of 2 × 10{sup 4} cm{sup –3}, appropriate for dark interstellar clouds, is found to produce a fairly smooth and non-porous ice mantle. At all densities, H{sub 2} molecules formed on the grains collectmore » within the crevices that divide nodules of ice and within micropores (whose extreme inward curvature produces strong local potential minima). The larger pores produced in the high-density models are not typically filled with H{sub 2}. Direct deposition of water molecules onto the grain indicates that amorphous ices formed in this way may be significantly more porous than interstellar ices that are formed by surface chemistry.« less
Authors:
 [1]
  1. Center for Radiophysics and Space Research, Cornell University, Ithaca, NY 14853-6801 (United States)
Publication Date:
OSTI Identifier:
22341888
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 778; Journal Issue: 2; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ABUNDANCE; ATOMS; DENSITY; DEPOSITION; DIFFUSION BARRIERS; DUSTS; HYDROGEN; HYDROGEN PEROXIDE; ICE; INTERACTIONS; INTERSTELLAR GRAINS; MOLECULES; MONTE CARLO METHOD; OXYGEN; POROSITY; POROUS MATERIALS; SIMULATION; SURFACES; THREE-DIMENSIONAL CALCULATIONS; WATER