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Tutorial on WDK-VENUS: A Streamlined and Modular Workflow for High-Temperature Dynamics and Kinetics of Atom-Diatom Collisions.

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Titel: Tutorial on WDK-VENUS: A Streamlined and Modular Workflow for High-Temperature Dynamics and Kinetics of Atom-Diatom Collisions.
Autoren: Yang J; School of Chemistry and Chemical Engineering and Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University, Chongqing 401331, P. R. China., Li J; School of Chemistry and Chemical Engineering and Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University, Chongqing 401331, P. R. China.
Quelle: ACS physical chemistry Au [ACS Phys Chem Au] 2025 Dec 26; Vol. 6 (1), pp. 1-12. Date of Electronic Publication: 2025 Dec 26 (Print Publication: 2026).
Publikationsart: Journal Article
Sprache: English
Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9918300980006676 Publication Model: eCollection Cited Medium: Internet ISSN: 2694-2445 (Electronic) Linking ISSN: 26942445 NLM ISO Abbreviation: ACS Phys Chem Au Subsets: PubMed not MEDLINE
Imprint Name(s): Original Publication: Washington, DC ; [Columbus, OH] : American Chemical Society, [2021]-
Abstract: High-precision dynamic simulations of hypersonic flows are crucial for high-temperature aerodynamics, particularly in addressing nonequilibrium 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 nonequilibrium flows. However, existing dynamic programs do not have an automated workflow that converts trajectory data into reaction rate coefficients. This work introduces WDK-VENUS, a modular QCT workflow for dynamics and kinetics of atom-diatom (A + BC) collisions built upon the VENUS program. The VENUS program is amended to enable handling high rovibrational states. An automated and efficient b max test module is introduced. Additionally, an external Python code is provided with four modules: sampling, Gaussian process regression (GPR), model validation, and equilibrium/nonequilibrium 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/nonequilibrium 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.
(© 2025 The Authors. Published by American Chemical Society.)
References: J Phys Chem A. 2018 Feb 15;122(6):1521-1530. (PMID: 29360364)
J Chem Phys. 2025 Mar 21;162(11):. (PMID: 40105135)
Wiley Interdiscip Rev Comput Mol Sci. 2018 Nov-Dec;8(6):e1370. (PMID: 30450129)
J Phys Chem A. 2024 Oct 3;128(39):8322-8332. (PMID: 39052035)
J Phys Chem A. 2012 Jul 19;116(28):7467-73. (PMID: 22721354)
J Chem Phys. 2020 Aug 7;153(5):054310. (PMID: 32770901)
J Phys Chem A. 2024 Jun 27;128(25):4966-4975. (PMID: 38869143)
NPJ Comput Mater. 2025;11(1):33. (PMID: 39963264)
J Chem Phys. 2016 Mar 14;144(10):104301. (PMID: 26979687)
J Chem Theory Comput. 2022 Nov 8;18(11):6851-6865. (PMID: 36194696)
J Chem Phys. 2019 Feb 28;150(8):084301. (PMID: 30823748)
J Chem Phys. 2019 Jun 7;150(21):211101. (PMID: 31176351)
J Chem Phys. 2020 Nov 14;153(18):184302. (PMID: 33187413)
J Chem Phys. 2025 Aug 21;163(7):. (PMID: 40827667)
J Chem Theory Comput. 2023 Dec 12;19(23):8557-8571. (PMID: 38007713)
J Phys Chem A. 2020 Oct 15;124(41):8359-8372. (PMID: 32886505)
J Phys Chem A. 2020 Jul 16;124(28):5746-5755. (PMID: 32543849)
J Chem Phys. 2025 Aug 21;163(7):. (PMID: 40823748)
Phys Chem Chem Phys. 2021 Jul 28;23(29):15475-15479. (PMID: 34156045)
Phys Chem Chem Phys. 2019 Jun 26;21(25):13392-13410. (PMID: 31165115)
J Chem Phys. 2009 Dec 28;131(24):244302. (PMID: 20059068)
J Phys Chem A. 2023 Aug 24;127(33):6924-6944. (PMID: 37579497)
J Chem Phys. 2024 Feb 28;160(8):. (PMID: 38411231)
Phys Chem Chem Phys. 2022 Oct 5;24(38):23309-23322. (PMID: 36165004)
J Chem Phys. 2022 May 14;156(18):184802. (PMID: 35568545)
Annu Rev Phys Chem. 1995;46:169-96. (PMID: 24329156)
Phys Chem Chem Phys. 2021 Nov 3;23(42):24165-24174. (PMID: 34671798)
Contributed Indexing: Keywords: Atom−diatom collision; Dynamics; Gaussian process regression (GPR); High-temperature nonequilibrium; Kinetics; Kullback−Leibler (KL) divergence; Quasi-classical trajectory (QCT); Workflow
Entry Date(s): Date Created: 20260202 Date Completed: 20260202 Latest Revision: 20260204
Update Code: 20260204
PubMed Central ID: PMC12856651
DOI: 10.1021/acsphyschemau.5c00106
PMID: 41624728
Datenbank: MEDLINE
Beschreibung
Abstract:High-precision dynamic simulations of hypersonic flows are crucial for high-temperature aerodynamics, particularly in addressing nonequilibrium 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 nonequilibrium flows. However, existing dynamic programs do not have an automated workflow that converts trajectory data into reaction rate coefficients. This work introduces WDK-VENUS, a modular QCT workflow for dynamics and kinetics of atom-diatom (A + BC) collisions built upon the VENUS program. The VENUS program is amended to enable handling high rovibrational states. An automated and efficient b <subscript>max</subscript> test module is introduced. Additionally, an external Python code is provided with four modules: sampling, Gaussian process regression (GPR), model validation, and equilibrium/nonequilibrium 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/nonequilibrium 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.<br /> (© 2025 The Authors. Published by American Chemical Society.)
ISSN:2694-2445
DOI:10.1021/acsphyschemau.5c00106