Development, validation and application of the ReaxFF reactive force field to hydrocarbon oxidation kinetics

Abstract

exploring using molecular dynamics to establish reaction pathways and based those pathways, building combustion chemistry model for AF/DOD HC fuels.

Document Details

Document Type
DoD Grant Award
Publication Date
May 02, 2017
Source ID
FA95501710173

Entities

People

  • Adrianus Van Duin

Organizations

  • Air Force Office of Scientific Research
  • Pennsylvania State University
  • United States Air Force

Tags

Fields of Study

  • Chemistry

Readers

  • Computational Fluid Dynamics (CFD)
  • Internal Combustion Engine (ICE) Technology.
  • Organic Chemistry