Accelerated Molecular Dynamics Simulations of Reactive Hydrocarbon Systems
The research activities in this project consisted of four different sub-projects. Three different accelerated dynamics techniques (parallel replica dynamics, hyperdynamics, and temperature-accelerated dynamics) were applied to the modeling of pyrolysis of hydrocarbons. In addition, parallel replica dynamics was applied to modeling of polymerization.
- Research Organization:
- Clemson University, Clemson, SC
- Sponsoring Organization:
- USDOE
- Contributing Organization:
- Clemson University
- DOE Contract Number:
- FG02-01ER45889
- OSTI ID:
- 1121263
- Report Number(s):
- DOE-CLEMSON-ER45889
- Country of Publication:
- United States
- Language:
- English
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