The observed gas-phase molecular inventory of hot cores is believed to be significantly impacted by the products of chemistry in interstellar ices. In this study, we report the construction of a full macroscopic Monte Carlo model of both the gas-phas
e chemistry and the chemistry occurring in the icy mantles of interstellar grains. Our model treats icy grain mantles in a layer-by-layer manner, which incorporates laboratory data on ice desorption correctly. The ice treatment includes a distinction between a reactive ice surface and an inert bulk. The treatment also distinguishes between zeroth and first order desorption, and includes the entrapment of volatile species in more refractory ice mantles. We apply the model to the investigation of the chemistry in hot cores, in which a thick ice mantle built up during the previous cold phase of protostellar evolution undergoes surface reactions and is eventually evaporated. For the first time, the impact of a detailed multilayer approach to grain mantle formation on the warm-up chemistry is explored. The use of a multilayer ice structure has a mixed impact on the abundances of organic species formed during the warm-up phase. For example, the abundance of gaseous HCOOCH3 is lower in the multilayer model than in previous grain models that do not distinguish between layers (so-called two phase models). Other gaseous organic species formed in the warm-up phase are affected slightly. Finally, we find that the entrapment of volatile species in water ice can explain the two-jump behavior of H2CO previously found in observations of protostars.
We study the impact of dust evolution in a protoplanetary disk around a T Tauri star on the disk chemical composition. For the first time we utilize a comprehensive model of dust evolution which includes growth, fragmentation and sedimentation. Speci
fic attention is paid to the influence of grain evolution on the penetration of the UV field in the disk. A chemical model that includes a comprehensive set of gas phase and grain surface chemical reactions is used to simulate the chemical structure of the disk. The main effect of the grain evolution on the disk chemical composition comes from sedimentation, and, to a lesser degree, from the reduction of the total grain surface area. The net effect of grain growth is suppressed by the fragmentation process which maintains a population of small grains, dominating the total grain surface area. We consider three models of dust properties. In model GS both growth and sedimentation are taken into account. In models A5 and A4 all grains are assumed to have the same size (10(-5) cm and 10(-4) cm, respectively) with constant gas-to-dust mass ratio of 100. Like in previous studies, the three-layer pattern (midplane, molecular layer, hot atmosphere) in the disk chemical structure is preserved in all models, but shifted closer to the midplane in models with increased grain size (GS and A4). Unlike other similar studies, we find that in models GS and A4 column densities of most gas-phase species are enhanced by 1-3 orders of magnitude relative to those in a model with pristine dust (A5), while column densities of their surface counterparts are decreased. We show that column densities of certain species, like C2H, HC(2n+1)N (n=0-3), H2O and some other molecules, as well as the C2H2/HCN abundance ratio which are accessible with Herschel and ALMA can be used as observational tracers of early stages of the grain evolution process in protoplanetary disks.
