Molecular Simulation of Reacting Systems

THOMPSON, AIDAN P.

Sandia National Laboratories

关键词: Chemical Reactions;    Computerized Simulation;    37 Inorganic, Organic, Physical And Analytical Chemistry;    Thermal Degradation;    Molecular Models;   

DOI  :  10.2172/793349
RP-ID  :  SAND2002-0604
RP-ID  :  AC04-94AL85000
RP-ID  :  793349

美国|英语

来源: UNT Digital Library

【 摘 要 】

The final report for a Laboratory Directed Research and Development project entitled, Molecular Simulation of Reacting Systems is presented. It describes efforts to incorporate chemical reaction events into the LAMMPS massively parallel molecular dynamics code. This was accomplished using a scheme in which several classes of reactions are allowed to occur in a probabilistic fashion at specified times during the MD simulation. Three classes of reaction were implemented: addition, chain transfer and scission. A fully parallel implementation was achieved using a checkerboarding scheme, which avoids conflicts due to reactions occurring on neighboring processors. The observed chemical evolution is independent of the number of processors used. The code was applied to two test applications: irreversible linear polymerization and thermal degradation chemistry.