A Unified Monte Carlo Treatment of Gas-Grain Chemistry for Large Reaction Networks. II. A Multiphase Gas-Surface-Layered Bulk Model

TL;DR

This paper presents a comprehensive multilayer Monte Carlo model for gas-grain chemistry in hot cores, incorporating detailed ice mantle layering, which influences the formation and evaporation of organic molecules.

Contribution

It introduces a multilayer ice mantle model with layer-specific chemistry and desorption processes, advancing the realism of astrochemical simulations.

Findings

Multilayer ice modeling affects organic molecule abundances during warm-up.

Entrapment of volatiles explains observed H2CO behavior in protostars.

Layer distinction influences desorption and chemical pathways.

Abstract

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-phase 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.