WDK-VENUS: A Streamlined and Modular Workflowfor High-Temperature Dynamics and Kinetics ofAtom-diatom Collisions

High-precision dynamic simulations of hypersonic flows are crucial for hightemperature aerodynamics, particularly in addressing non-equilibrium effects in turbulent flows. The quasi-classical trajectory (QCT) method, based on microscopic molecular collisions, is a key approach to tackle this challenge. By generating state-to-state (StS) integral cross sections (ICSs), QCT simulations enable detailed modeling of high-temperature thermochemical non-equilibrium flows. However, existing dynamic programs do not have an automated workflow that converts trajectory data into reaction rate coefficients. This work introduces a modular QCT Workflow for Dynamics and Kinetics of atom-diatom (A + BC) collisions built upon the VENUS program, WDK-VENUS. The VENUS program is amended to enable handling high rovibrational initial conditions. An automated and efficient bmax test module is introduced. Additionally, an external Python code is provided with four modules: sampling, Gaussian process regression (GPR), model validation, and equilibrium/non-equilibrium rate coefficient calculation. The main function of this workflow is to use GPR machine learning methods to fit models, export large amounts of high-precision ICSs, and calculate equilibrium/non-equilibrium rate coefficients with less human intervention. The modular design of WDK-VENUS simplifies QCT calculations, supports batch processing, and integrates Python analysis tools. This workflow is expected to facilitate broader applications in interdisciplinary fields.