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This work is an extension to a previously reported work on chemical kinetic mechanism reduction scheme for large-scale mechanisms. Here, Perfectly Stirred Reactor (PSR) was added as a criterion of data source for mechanism reduction instead of using only auto-ignition condition. As a result, a reduced n-hexadecane mechanism with 79 species for diesel fuel surrogate was successfully derived from the detailed mechanism. Following that, the reduced n-hexadecane mechanism was validated under auto-ignition and PSR conditions using zero-dimensional (0-D) closed homogeneous batch reactor in CHEMKIN-PRO software. Agreement was achieved between the reduced and detailed mechanisms in ignition timing predictions and the reduced n-hexadecane mechanism was able to reproduce species concentration profiles with a maximum error of 40%. Accordingly, two-dimensional (2-D) Computational Fluid Dynamic (CFD) simulations were performed to study the spray combustion phenomena within a constant volume bomb.

This work concerns the modelling of soot formation process in diesel spray combustion under engine-like conditions. The key aim is to investigate the soot formation characteristics at different ambient temperatures. Prior to simulating the diesel combustion, numerical models including a revised multi-step soot model is validated by comparing to the experimental data of n-dodecane fuel in which the associated chemistry is better understood. In the diesel spray simulations, a single component n-heptane mechanism and the multi-component Diesel Oil Surrogate (DOS) model are adopted. A newly developed C16-based model which comprises skeletal mechanisms of n-hexadecane, heptamethylnonane, cyclohexane and toluene is also implemented. Comparisons of the results show that the simulated liftoff lengths are reasonably well-matched to the experimental measurement, where the relative differences are retained to below 18%.