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Title: Development of a new kinetic model for the analysis of heating and evaporation processes in complex hydrocarbon fuel droplets
Author: Xie, Jianfei
Awarding Body: University of Brighton
Current Institution: University of Brighton
Date of Award: 2013
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This work is concerned with the development of a new quantitative kinetic model for the analysis of hydrocarbon fuel droplet heating and evaporation, suitable for practical engineering applications. The work mainly focuses on the following two areas. Firstly, a new molecular dynamics (MD) algorithm for the simulation of complex hydrocarbon molecules, with emphasis on the evaporation/condensation process of liquid n-dodecane (C12H26), which is used as an approximation for Diesel fuel, has been developed. The analysis of n-dodecane molecules has been reduced to the analysis of simplified molecules, consisting of pseudoatoms, each representing the methyl (CH3) or methylene (CH2) groups. This analysis allows us to understand the underlying physics of the evaporation/condensation process of n-dodecane molecules and to estimate the values of its evaporation/condensation coefficients for a wide range of temperatures related to Diesel engines. Nobody, to the best of our knowledge, has considered MD simulation of molecules at this level of complexity. Secondly, a new numerical algorithm for the solution of the Boltzmann equation, taking into account inelastic collisions between complex molecules, has been developed. In this algorithm, additional dimensions referring to inelastic collisions have been taken into account alongside three dimensions describing the translational motion of molecules as a whole. The conservation of the total energy before and after collisions has been considered. A discrete number of combinations of the values of energy corresponding to translational and internal motions of molecules after collisions have been allowed and the probabilities of the realisation of these combinations have been assumed to be equal. This kinetic model, with the values of the evaporation coefficient estimated based on MD simulations, has been applied to the modelling of the heating and evaporation processes of n-dodecane droplets in Diesel engine-like conditions. In the previously developed kinetic models, applied to this modelling, all collisions were assumed to be elastic and the evaporation coefficient was assumed equal to 1. It is shown that the effects of inelastic collisions lead to stronger increase in the predicted droplet evaporation time relative to the hydrodynamic model, compared with the similar increase predicted by the kinetic model considering only elastic collisions. The effects of a non-unity evaporation coefficient are shown to be weak at gas temperatures around or less than 1,000 K but noticeable for gas temperatures 1,500 K. The application of the rigorous kinetic model, taking into account the effects of inelastic collisions and a non-unity evaporation coefficient, and the model considering the temperature gradient inside droplets is recommended when accurate predictions of the values of droplet surface temperature and evaporation time in Diesel engine-like conditions are essential.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: H000 Engineering ; H300 Mechanical Engineering ; H330 Automotive Engineering