Automated Chemical Reaction Network Generation and Its Application to Exoplanet Atmospheres

Abstract

Abstract With the advent of JWST and the spectroscopic characterization of exoplanet atmospheres in unprecedented detail, there is a demand for more complete pictures of chemical and photochemical reactions and their impacts on atmospheric composition. Traditionally, building reaction networks for (exo)planetary atmospheres involves manually tracking relevant species and reactions, a time-consuming and error-prone process. This approach’s applicability is also often limited to specific conditions, making it less versatile for different planetary types (i.e., photochemical networks for Jupiters may not be directly applicable to water-rich exoplanets). We introduce an automated approach using a computer-aided chemical reaction network generator, combined with a 1D photochemical kinetic-transport model, offering significant advantages. This approach automatically selects reaction rates through a rate-based iterative algorithm and multiple refinement steps, enhancing model reliability. Also, this approach allows for the efficient simulation of diverse chemical environments, from hydrogen to water, carbon dioxide, and nitrogen-dominated atmospheres. Using WASP-39b and WASP-80b as examples, we demonstrate our approach’s effectiveness, showing good agreement with recent JWST data. Our WASP-39b model aligns with prior studies and JWST observations, capturing photochemically produced sulfur dioxide. The WASP-80b model reveals an atmosphere influenced by deep-interior thermochemistry and vertical mixing, consistent with JWST NIRCam observations. Furthermore, our model identifies a novel initial step for the N2–NH3–HCN pathway that enhances the efficiency of the conversion in high-temperature/high-pressure environments. This automated chemical network generation offers a novel, efficient, and precise framework for studying exoplanetary atmospheres, marking a significant advancement over traditional modeling techniques.