skip to main content

Title: 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.
Authors:
Publication Date:
OSTI Identifier:
1121263
Report Number(s):
DOE-CLEMSON-ER45889
DOE Contract Number:
FG02-01ER45889
Resource Type:
Technical Report
Research Org:
Clemson University, Clemson, SC
Sponsoring Org:
USDOE
Contributing Orgs:
Clemson University
Country of Publication:
United States
Language:
English
Subject:
02 PETROLEUM; 97 MATHEMATICS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY