A Unified Microscopic-Macroscopic Monte Carlo Simulation of Gas-Grain Chemistry in Cold Dense Interstellar Clouds

TL;DR

This paper introduces a novel unified stochastic Monte Carlo simulation approach that models both gas-phase and grain surface chemistry in cold interstellar clouds, providing detailed insights into ice formation and molecular environments.

Contribution

It presents the first combined microscopic-macroscopic Monte Carlo model for gas-grain chemistry, capturing ice morphology and molecular environments over time.

Findings

Simulated ice mantle growth and morphology over time.

Determined molecular environments on grain surfaces.

Compared model results with astronomical observations.

Abstract

For the first time, we report a unified microscopic-macroscopic Monte Carlo simulation of gas-grain chemistry in cold interstellar clouds in which both the gas-phase and the grain surface chemistry are simulated by a stochastic technique. The surface chemistry is simulated with a microscopic Monte Carlo method in which the chemistry occurs on an initially flat surface. The surface chemical network consists of 29 reactions initiated by the accreting species H, O, C, and CO. Four different models are run with diverse but homogeneous physical conditions including temperature, gas density, and diffusion-barrier-to-desorption energy ratio. As time increases, icy interstellar mantles begin to grow. Our approach allows us to determine the morphology of the ice, layer by layer, as a function of time, and to ascertain the environment or environments for individual molecules. Our calculated abundances can be compared with observations of ices and gas-phase species, as well as the results of other models.