A Mini-Chemical Scheme with Net Reactions for 3D GCMs I.: Thermochemical Kinetics

TL;DR

This paper introduces a simplified, computationally efficient mini-chemical network for 3D GCMs of H2-dominated atmospheres, accurately capturing key chemistry with significantly fewer reactions and species.

Contribution

A novel method to reduce a full chemical kinetics model to a minimal, validated scheme suitable for 3D climate modeling of exoplanet atmospheres.

Findings

Reduces chemical species from 67 to 12.

Cuts reactions from ~800 to 20.

Accurately reproduces major species in various exoplanet atmospheres.

Abstract

Growing evidence has indicated that the global composition distribution plays an indisputable role in interpreting observational data. 3D general circulation models (GCMs) with a reliable treatment of chemistry and clouds are particularly crucial in preparing for the upcoming observations. In the effort of achieving 3D chemistry-climate modeling, the challenge mainly lies in the expensive computing power required for treating a large number of chemical species and reactions. Motivated by the need for a robust and computationally efficient chemical scheme, we devise a mini-chemical network with a minimal number of species and reactions for H$_2$-dominated atmospheres. We apply a novel technique to simplify the chemical network from a full kinetics model -- VULCAN by replacing a large number of intermediate reactions with net reactions. The number of chemical species is cut down from 67 to 12, with the major species of thermal and observational importance retained, including H$_2$O, CH$_4$, CO, CO$_2$, C$_2$H$_2$, NH$_3$, and HCN. The size of the total reactions is greatly reduced from $\sim$ 800 to 20. The mini-chemical scheme is validated by verifying the temporal evolution and benchmarking the predicted compositions in four exoplanet atmospheres (GJ 1214b, GJ 436b, HD 189733b, HD 209458b) against the full kinetics of VULCAN. It reproduces the chemical timescales and composition distributions of the full kinetics well within an order of magnitude for the major species in the pressure range of 1 bar -- 0.1 mbar across various metallicities and carbon-to-oxygen (C/O) ratios. The small scale of the mini-chemical scheme permits simple use and fast computation, which is optimal for implementation in a 3D GCM or a retrieval framework. We focus on the thermochemical kinetics of net reactions in this paper and address photochemistry in a follow-up paper.