Using astrochemical models to simulate reactivity experiments on cold surfaces

TL;DR

This study demonstrates that astrochemical models can be effectively used to simulate and compare with laboratory experiments on cold surface reactivity, specifically hydrogenation of CO, revealing both agreements and discrepancies.

Contribution

It shows how astrochemical models can be directly confronted with laboratory data, bridging the gap between theoretical predictions and experimental results.

Findings

Models can reproduce experimental conditions with fair agreement.

Discrepancies highlight the need for improved chemical networks or physical process descriptions.

Different astrochemical codes yield consistent comparative results.

Abstract

The development of molecular complexity during stellar and planetary formation owes much to the interaction of gas and dust. When the first astrochemical models including solid-state chemistry were developed more than forty years ago, data from dedicated laboratory experiments were limited. Since then, many groups have developed specific experimental setups to address this issue, but astrochemical models have rarely been directly confronted with these new results. We want to demonstrate whether it is possible to use rate-equation-type astrochemical models developed in the context of the Interstellar Medium to compare them with laboratory astrophysics experiments. In this work, we use the case of low-temperature hydrogenation of CO, which is known to lead to methanol, among other molecules. We carried out 9 experiments, varying the experimental parameters such as temperature and dose. We give quantitative results and take care of detailing the vocabulary used in the experiments. We use astrochemical codes, NAUTILUS, pyRate and MONACO, to reproduce our experimental conditions, which requires good control of the change of vocabulary and scales, especially for fluxes and time scales. This work demonstrates that it is possible to use different astrochemical codes to compare modelling results directly with the output of experiments. There are discrepancies between models and experiments, as well as between models, but a fair agreement is achieved. We discuss the possible origin of the differences, which could originate from the chemical network or the difference in the description of physical processes.