A multi-component surrogate mechanism of diesel from indirect coal liquefaction for diesel engine combustion and emission simulations.

• A reduced HXN-HMN-PAH mechanism for diesel from indirect coal liquefaction was proposed. • The reduce mechanism entails 178 components and 650 reactions. • The reduced mechanism is capable of reasonably predicting various experimental conditions. • The current mechanism can excellently predict the combustion and emission performances in practical engines. Diesel from indirect coal liquefaction (DICL) is a kind of extremely promising alternative fuel to alleviate the oil security problem caused by excessive dependence on imported oil and reduce the pollutant emission. However, the mechanism of diesel from indirect coal liquefaction is very few, and the numerical simulation of combustion and emission characteristics of diesel from indirect coal liquefaction is even less. Therefore, a reduced mechanism of DICL, entailing 178 components and 650 reactions, was put forward to research the combustion and emission characteristics of engines fueled with DICL under different loads in this work. n-Hexadecane (HXN) mechanism and 2,2,4,4,6,8,8-heptamethylnonane mechanism (HMN) were respectively considered as representative species of straight-chain paraffin and branched alkane in surrogate model. Firstly, direct relation graph and direct relation graph with error propagation were used in turn. Then, sensitivity analysis coupled with rate of production analysis has been used to further reduce the detail 2,2,4,4,6,8,8-heptamethylnonane mechanism. After that, the skeleton mechanism of n-hexadecane and the reduced polycyclic aromatic hydrocarbon (PAH) mechanism were combined with the simplified HMN mechanism to develop a novel multi-component mechanism of HXN-HMN-PAH. Brute-force sensitivity analyses were respectively conducted at different temperatures to find out these key reactions that have great effects on the ignition delay times (IDTs). Then, the optimizations of the reduced mechanism were made based on the ignition delay times of the experimental datum and the detail mechanism. A proportion of 71.5% HXN and 28.5% HMN by mole fraction was determined according to the properties of practical DICL. Furthermore, the optimized mechanism was employed to verify experimental values including the ignition delay times, the species concentrations on jet-stirred reactors (JSR) and the laminar flame speeds. Eventually, the mechanism was coupled into computational fluid dynamic (CFD) to perform multi-dimensional numerical simulation validation in a directed injection compression ignition (DICI) engine under different loads. [ABSTRACT FROM AUTHOR]