[+] Chemistry of Real Fuels

[+] Biofuel Combustion Chemistry

[-] Transport Properties of Fuel Molecules

Mass diffusivities, which represent the response of a system when a chemical potential is exerted, are essential parameters for the optimum design of various chemical or mechanical systems. However considerable uncertainties still exist especially under high temperature or high pressure conditions due to the limitation of available measurements. To overcome the limitation, Molecular Dynamics (MD) simulations combined with fully atomistic inter-molecular potential parameters are used to compute mass diffusivities.

The atomistic level potentials make it possible to consider the detailed structures of all molecules during their collisions and therefore the non-spherically symmetric interactions between polyatomic molecules can be successfully addressed. Moreover, based on the fully atomistic scale MD simulations, the modification factors, which can capture the effect of molecular structure on mass diffusivity, for the gas kinetic theory approach (Chapman-Enskog solution) can be obtained.

[+] Nanoparticle Formation in Combustion Systems

[+] Coarse-Graining Simulations of Nanosystems

See Also:

• Publications