Development of a new kinetic model for the analysis of heating and evaporation processes in complex hydrocarbon fuel droplets

Abstract

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 simpli�ed 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 coef- �cients 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.

Date of Award	Feb 2013
Original language	English
Awarding Institution	University of Brighton