GGCHEMPY: A pure Python-based gas-grain chemical code for efficient simulation of interstellar chemistry

TL;DR

GGCHEMPY is a Python-based, efficient gas-grain chemical simulation code for interstellar chemistry, enabling flexible workflows and applied to study molecular distributions in complex cloud structures.

Contribution

It introduces a pure Python implementation of a gas-grain chemical code with high performance via Numba, allowing flexible extensions and applications in 3D molecular cloud analysis.

Findings

GGCHEMPY achieves Fortran-level efficiency in Python.

It reveals chemical differences in overlapping and merging cores.

The code facilitates interpretation of 3D structures in molecular clouds.

Abstract

In this paper, we present a new gas-grain chemical code for interstellar clouds written in pure Python (GGCHEMPY). By combining with the high-performance Python compiler Numba, GGCHEMPY is as efficient as the Fortran-based version. With the Python features, flexible computational workflows and extensions become possible. As a showcase, GGCHEMPY is applied to study the general effects of three-dimensional projection on molecular distributions using a two-core system which can be easily extended for more complex cases. By comparing the molecular distribution differences between two overlapping cores and two merging cores, we summarized the typical chemical differences such as, N2H+, HC3N, C2S, H2CO, HCN and C2H, which can be used to interpret 3-D structures in molecular clouds.