Hybrid Molecular Dynamics - Kinetic Monte Carlo Approach for the Simulation of the growth of Soot Precursors.

Violi, A. ; Kubota, A. ; Truong, T. N. ; Pitz, W. ; Westbrook, C. K. ; Sarofim, A. F.

Technical Information Center Oak Ridge Tennessee

关键词: Molecular dynamics;    Kinetics;    Soot;    Combustion;    Monte Carlo method;   

RP-ID  :  DE200415007538

学科分类：工程和技术（综合）

美国|英语

来源: National Technical Reports Library

【 摘 要 】

A new code, named Hybrid Molecular Dynamics--Kinetic Monte Carlo (Hybrid MD/KMC), has been developed and employed to analyze possible growth pathways that lead to high molecular mass compounds. The Hybrid MD-KMC code combines the strengths of two common simulation methods: Kinetic Monte Carlo, and Molecular Dynamics. This code puts the two simulation procedures on an equal footing and involves alternating between MD and KMC steps during the simulation. The strength of this approach is that it provides information on the physical as well as chemical structure of soot precursors providing at the long term potential for information on particle characteristics such as density, porosity, and other physical properties. The Kinetic Monte Carlo and Molecular Dynamics simulation are used in conjunction with high-level quantum chemical calculations.