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    The UHPC-RF-Master is a software package that simulates chemically reacting systems with real-fluid effects incoporated in a ROBUST-EVER manner via high-order mixture Virial Equation of State and ab initio two- to multi-body intermolecular potentials.

    Download: https://github.com/uhpc-lab/UHPC_RF_Master_1/tree/main.

    For the Constant-Volume Reactor Module, please cite:

1. Mingrui Wang, Ruoyue Tang, Xinrui Ren, Yanqing Cui, Molly Meng-Jung Li, Shao-Yuan Leu, Carol Sze Ki Lin, Song Cheng*, Ab initio intermolecular interactions mediate thermochemically real-fluid effects that affect system reactivity: The first application of high-order Virial EoS and first-principles multi-body potentials in trans-/super-critical autoignition modelling, Combustion and Flame 272 (2025) 113844. https://doi.org/10.1016/j.combustflame.2024.113844
2. Mingrui Wang, Ruoyue Tang, Xinrui Ren, Hongqing Wu, Yuxin Dong, Ting Zhang, Song Cheng*, Comprehensive characterization of real-fluid effects on autoignition behavior via high-order Virial equation of state coupled with ab initio multi-body intermolecular potentials, Combustion and Flame, under review.

    For the Perfectly-Stirred Reactor Module, please cite:

1. Mingrui Wang, Ruoyue Tang, Xinrui Ren, Hongqing Wu, Ting Zhang, Song Cheng*, The first application of high-order Virial equation of state and ab initio multi-body potentials in modeling supercritical oxidation in jet-stirred reactors, Fuel 382 (2025) 133753. https://doi.org/10.1016/j.fuel.2024.133753
2. Mingrui Wang, Ruoyue Tang, Xinrui Ren, Hongqing Wu, Yuxin Dong, Ting Zhang, Song Cheng*, Investigation of real-fluid effects on NH3 oxidation and blending characteristics at supercritical conditions via high-order Virial equation of state coupled with ab initio intermolecular potentials, Combustion and Flame 272 (2025) 113887. https://doi.org/10.1016/j.combustflame.2024.113887

    Acetaldehyde chemistry marks the final steps of combustion chemistry of C2 and heavier hydrocarbons. This chemistry model presents the latest model for acetaldehyde, where the key model parameters (including the rate parameters of 79 reactions and the thermodynamic parameters of 24 species) have been reevaluated. Specifically, the rate parameters have been reevaluated purely based on available physical information (i.e., direct experiments and quantum chemistry computations), including over 100,000 direct experiments and quantum chemistry computations from >900 studies, and the thermochemical parameters have been reevaluated based on information collected from the ATCT database, the NIST Chemistry WebBook, the TMTD database, and 35 published chemistry models. 

    Download Link: Mechanism, Thermo.

    Citation: Xinrui Ren, Hongqing Wu, Ruoyue Tang, Yanqing Cui, Mingrui Wang, Song Cheng*, Comprehensive reevaluation of acetaldehyde chemistry and the underlying uncertainties, Applications in Energy and Combustion Science, under review.