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DOI: 10.1615/ICHMT.2012.CHT-12.600
pages 981-992

Jian-Fei Xie
Sir Harry Ricardo Laboratories, School of Computing, Engineering and Mathematics, University of Brighton, Cockcroft Building, Brighton BN2 4GJ, UK

Sergei S. Sazhin
Advanced Engineering Centre, School of Computing, Engineering and Mathematics, University of Brighton, Brighton, BN2 4GJ, UK

Irina N. Shishkova
Low Temperature Departments, Centre of High Technologies, Moscow Power Engineering Institute, Krasnokazarmennaya, 14, Moscow 111250, Russia

Bing-Yang Cao
Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics, Tsinghua University, Beijing, China


Results of recent developments in kinetic and molecular dynamics simulations of n-dodecane droplet heating and evaporation are summarised. The effect of inelastic collisions between two molecules on the solution of the Boltzmann equation is taken into account by presenting the change of state of molecules after collisions as a random movement along the surface of an N-dimensional sphere, the squared radius of which is equal to the total energy of the molecules before and after the collision in the reference system of the centre of mass. The kinetic energies of two molecules are described by the first six dimensions of the system, and the remaining (N-6) dimensions describe the internal energies. This analysis is complemented by molecular dynamics simulations of the evaporation and condensation of liquid n-dodecane (C12H26), the closest approximation to Diesel fuel. The interactions within a molecule and between molecules are calculated using an optimised potential for liquid simulation (OPLS). The evaporation/condensation coefficient is estimated and the results are shown to be compatible with the estimates based on the previous molecular dynamics (MD) simulations and the transition state theory. The velocity distribution functions of molecules at the liquid-vapour equilibrium state are found in the liquid phase, the interface, and the vapour phase. The functions in these three phases are found to be close to isotropic Maxwellian for velocity components parallel to the interface. The function in the vapour phase is found to be close to bi-Maxwellian with the temperature for the velocity component normal to the interface being larger than that parallel to the interface. Both kinetic and molecular dynamics models, described above, are recommended to be used for the analysis of heating and evaporation of n-dodecane droplets in conditions relevant to Diesel engines.

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