Development of a High-Density Initiation Mechanism for Supercritical Nitromethane Decomposition
Open Access
Author:
Burke, Christopher
Graduate Program:
Mechanical Engineering
Degree:
Master of Science
Document Type:
Master Thesis
Date of Defense:
June 23, 2020
Committee Members:
Richard A Yetter, Thesis Advisor/Co-Advisor Adrianus C Van Duin, Thesis Advisor/Co-Advisor Jacqueline Antonia O'Connor, Committee Member Karen Ann Thole, Program Head/Chair
Keywords:
High pressure high density nitromethane decomposition initiation mechanism chris burke christopher burke hydrogen abstraction
Abstract:
This thesis outlines the bottom-up development of a high pressure, high
density initiation mechanism for nitromethane decomposition. Using reactive
molecular dynamics (ReaxFF), a hydrogen-abstraction initiation mechanism for
nitromethane decomposition that occurs at initial supercritical densities of 0.83
grams per cubic centimeter was investigated and a mechanism was constructed
as an addendum for existing mechanisms. The reactions in this mechanism were
examined and the pathways leading from the new initiation set into existing
mechanism are discussed, with ab-initio/DFT level data to support them, as well
as a survey of other combustion mechanisms containing analogous reactions. C2
carbon chemistry and soot formation pathways were also included to develop a
complete high-pressure mechanism to compare to the experimental results of
Derk. C2 chemistry, soot chemistry, and the hydrogen-abstraction initiation
mechanism were appended to the baseline mechanism used by Boyer and
analyzed in Chemkin as a temporal, ideal gas decomposition. The analysis of
these results includes a comprehensive discussion of the observed chemistry and
the implications thereof.
