An Automated Process for Generation of New Fuel Breakdown Mechanisms

Abstract

This work revolves around an innovative, comprehensive, and integrated approach for predicting new fuel reaction mechanisms. It combines advanced computational techniques in a synergistic study of the critical processes in fuel decomposition at a level of detail that can help distinguish, correct, and quantify mechanisms for these processes. The innovative aspect of the modeling effort is to integrate computational tools that can be used to build reaction pathways for new fuel mechanisms, starting from the structure of the proposed fuel components and ending with a list of reactions pathways, rate constants, thermodynamic, and transport data that can be feed into existing combustion mechanisms. This will be accomplished by using a combination of two well-defined techniques: Molecular Dynamics and ab initio electronic structure calculations. While the efforts present in the literature are targeted to build kinetic mechanisms in terms of kinetic and thermochemical data often based on similarity or to gather data from different sources, they do not address the other main problem related to the reliability of reaction mechanisms, that is the exclusion of significant pathways from the list of the reactions that are included in the mechanisms. The approach presented in this proposal will allow the identification of new reaction pathways to produce a more complete description of the system of interest. The final objective of this project is to convert the building of kinetic mechanisms into science, automate the methodology, and make the results available in a prompt and convenient form for the user. The project refers to automation in the sense that a rigorous process is proposed to go from fuel structure to kinetic mechanism without requiring the intervention of the investigator. One of the advantages is that it avoids the introduction of bias based on the preconceived notions of the community.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 2006
Accession Number
ADP023619

Entities

People

  • Angela Violi

Organizations

  • University of Michigan

Tags

Communities of Interest

  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Chemical Engineering
  • Chemical Kinetics
  • Chemical Properties
  • Chemical Reaction Properties
  • Chemistry
  • Combustion
  • First Principles Calculations
  • Flash Point
  • Heat Transfer
  • Ignition
  • Mechanical Engineering
  • Molecular Dynamics
  • Physical Properties
  • Quantum Chemistry
  • Thermal Conductivity
  • Thermodynamic Properties
  • Transport Properties

Readers

  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Microelectronics