New Theoretical and Experimental Methods for Predicting Fundamental Mechanisms of Complex Chemical Processes

Abstract

The objective was to develop methods to determine the mechanistic details of complex gasphase chemistry from molecular dynamics (MD) simulations. Our focus was to gain reliable, accurate insights into the detailed and the macroscopic behaviors of complex overall reactions such as hydrocarbon combustion.

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Document Details

Document Type
Technical Report
Publication Date
Mar 31, 2020
Accession Number
AD1110953

Entities

People

  • Donald L. Thompson

Organizations

  • University of Missouri

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Compounds
  • Chemical Kinetics
  • Chemical Reaction Properties
  • Chemical Reactions
  • Combustion
  • Computational Chemistry
  • Computational Science
  • Decomposition
  • Density Functional Theory
  • Electronic Structure Theory
  • First Principles Calculations
  • Molecular Dynamics
  • Molecular Physics
  • Network Science
  • Physical Chemistry
  • Reaction Mechanisms
  • Three Dimensional

Fields of Study

  • Chemistry

Readers

  • Combustion science or combustion engineering.
  • Computational Fluid Dynamics (CFD)