Molecular Simulation of Reacting Systems

Technical Report · 01 March 2002

DOI:https://doi.org/10.2172/793349· OSTI ID:793349

THOMPSON, AIDAN P ^[1]

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1. Sandia National Laboratories

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.

• Research Organization: Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 793349
• Report Number(s): SAND2002-0604
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CHEMICAL REACTIONS
COMPUTERIZED SIMULATION
L CODES
MOLECULAR DYNAMICS METHOD
MOLECULAR MODELS
POLYMERIZATION
THERMAL DEGRADATION