Predictive simulation of engine combustion is key to understanding the underlying complicated physicochemical processes,improving engine performance,and reducing pollutant emissions.Critical issues as turbulence model...Predictive simulation of engine combustion is key to understanding the underlying complicated physicochemical processes,improving engine performance,and reducing pollutant emissions.Critical issues as turbulence modeling,turbulence-chemistry interaction,and accommodation of detailed chemical kinetics in complex flows remain challenging and essential for highfidelity combustion simulation.This paper reviews the current status of the state-of-the-art large eddy simulation(LES)/probability density function(PDF)/detailed chemistry approach that can address the three challenging modelling issues.PDF as a subgrid model for LES is formulated and the hybrid mesh-particle method for LES/PDF simulations is described.Then the development need in micro-mixing models for the PDF simulations of turbulent premixed combustion is identified.Finally the different acceleration methods for detailed chemistry are reviewed and a combined strategy is proposed for further development.展开更多
Theoretical investigations have been carried out on the mechanism and kinetics for the reaction of CF 3 CHO + Cl using duallevel direct dynamics method. The potential energy surface information was obtained at the MCQ...Theoretical investigations have been carried out on the mechanism and kinetics for the reaction of CF 3 CHO + Cl using duallevel direct dynamics method. The potential energy surface information was obtained at the MCQCISD/3//MP2/cc-pVDZ level and the kinetic calculations were done using variational transition state theory with interpolated single-point energy (VTST-ISPE) approach. The calculated results show that the reaction proceeds primarily via the H-abstraction channel, while the Cl-addition channel is unfavorable due to the higher barriers. The improved canonical variational transition-state theory (ICVT) with the small-curvature tunneling correction (SCT) was used to calculate the rate constants. The theoretical rate constants at room temperature are in general agreement with the experimental values. A three-parameter rate constant expression was fitted over a wide temperature range of 200-2000 K.展开更多
基金supported by the 111 Project(Grant No.B13001)by the Young Thousand Talents Program from the Organization Department of the Communist Party of China Central Committee
文摘Predictive simulation of engine combustion is key to understanding the underlying complicated physicochemical processes,improving engine performance,and reducing pollutant emissions.Critical issues as turbulence modeling,turbulence-chemistry interaction,and accommodation of detailed chemical kinetics in complex flows remain challenging and essential for highfidelity combustion simulation.This paper reviews the current status of the state-of-the-art large eddy simulation(LES)/probability density function(PDF)/detailed chemistry approach that can address the three challenging modelling issues.PDF as a subgrid model for LES is formulated and the hybrid mesh-particle method for LES/PDF simulations is described.Then the development need in micro-mixing models for the PDF simulations of turbulent premixed combustion is identified.Finally the different acceleration methods for detailed chemistry are reviewed and a combined strategy is proposed for further development.
基金supported by the National Natural Science Foundation of China (20973077, 20303007)the Program for New Century Excellent Talents in University (NCET)
文摘Theoretical investigations have been carried out on the mechanism and kinetics for the reaction of CF 3 CHO + Cl using duallevel direct dynamics method. The potential energy surface information was obtained at the MCQCISD/3//MP2/cc-pVDZ level and the kinetic calculations were done using variational transition state theory with interpolated single-point energy (VTST-ISPE) approach. The calculated results show that the reaction proceeds primarily via the H-abstraction channel, while the Cl-addition channel is unfavorable due to the higher barriers. The improved canonical variational transition-state theory (ICVT) with the small-curvature tunneling correction (SCT) was used to calculate the rate constants. The theoretical rate constants at room temperature are in general agreement with the experimental values. A three-parameter rate constant expression was fitted over a wide temperature range of 200-2000 K.
