Interstellar Simulations Using A Unified Microscopic-Macroscopic Monte   Carlo Model with a full Gas-Grain Network including Bulk Diffusion in Ice   Mantles
  We have designed an improved algorithm that enables us to simulate the chemistry of cold dense interstellar clouds with a full gas-grain reaction network. The chemistry is treated by a unified microscopic-macroscopic Monte Carlo approach that includes photon penetration and bulk diffusion. To determine the significance of these two processes, we simulate the chemistry with three different models. In Model 1, we use an exponential treatment to follow how photons penetrate and photodissociate ice species throughout the grain mantle. Moreover, the products of photodissociation are allowed to diffuse via bulk diffusion and react within the ice mantle. Model 2 is similar to Model 1 but with a slower bulk diffusion rate. A reference Model 0, which only allows photodissociation reactions to occur on the top two layers, is also simulated. Photodesorption is assumed to occur from the top two layers in all three models. We found that the abundances of major stable species in grain mantles do not differ much among these three models, and the results of our simulation for the abundances of these species agree well with observations. Likewise, the abundances of gas-phase species in the three models do not vary. However, the abundances of radicals in grain mantles can differ by up to two orders of magnitude depending upon the degree of photon penetration and the bulk diffusion of photodissociation products. We also found that complex molecules can be formed at temperatures as low as 10 K in all three models. 
Qiang Chang and Eric herbst
astro-ph.EP astro-ph.GA