Beyond Conventional Models: Implementation of LMR-R Framework for Multi-Collider Systems in Hydrogen Combustion

Recent advances enable precise parametrization of hydrogen combustion reaction rates, essential for zero-carbon energy applications. We implement Linear Mixture Rules in Reduced pressure (LMR-R) within OpenSMOKE++ to enhance prediction accuracy for six critical pressure-dependent reactions. Our methodology combines ab initio transition state theory with master equation solutions to determine collisional parameters across diverse conditions. Results reveal significant variability in energy transfer efficiencies among bath gas species. While our model agrees with experimental data under standard conditions, notable differences emerge in extreme environments like low-pressure oxycombustion. Sensitivity analyses show pressure-dependent termolecular reactions exhibit substantially different behaviors with advanced mixture rules versus conventional approaches. These findings help resolve disparities between microkinetic data and macroscopic combustion metrics, supporting hydrogen's integration in clean energy systems.