Toward Validating a Framework for Modeling High-Throughput Analytical Techniques Employed for Energetic Material Screening. Part 2. Desorption/Pyrolysis-Gas-Chromatography/Mass Spectrometry (D/P-GC/MS) Results for beta-Myrcene
Abstract
In support of an effort to develop machine-learning methods that will accelerate the creation of detailed chemical kinetics mechanisms, gaseous products of the Pyro probe-induced pyrolysis of beta-myrcene (7-methyl-3-methylidene-1,6-octadiene) were separated via gas chromatography, and their identities and relative abundances were established via mass spectroscopy. Chromatograms generated by experiments in which samples were heated at 1000 degree C/s to one of four set point temperatures (TSP = 175, 500, 700, or 1000 degree C) are presented and analyzed. Features attributable to myrcene dimers and isomers of myrcene were observed in all four cases. No products smaller than myrcene (C10H16) were observed in the TSP = 175 experiment's chromatogram. Except for a feature attributable to3-methylene-cyclopentene, the TSP = 500 degree C experiment's chromatogram was not significantly different from the TSP = 175 degree C experiment's chromatogram. The main products observed in the TSP = 700 and 1000 degree C experiments were 2-methyl-1,3-butadiene,benzene, toluene, 2,4,6-trimethyl-1,3,6-heptatriene, and 5-ethylidene-1-methyl-cycloheptene. Smaller quantities of ethene, cyclopropane,1,2-propadiene, 2-methyl-propene, 1,2-butadiene, and cis-2-pentene were also observed. In addition to these products, polycyclic aromatic compounds were produced in the TSP = 1000 degree C experiment. Normalized abundances for all products observed at each of the four TSP values were calculated. The data poses a demanding test for a models capacity to represent the pyrolysis of an unsaturated hydrocarbon.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 2024
- Accession Number
- AD1220400
Entities
People
- Michael Mcquaid
- Rose Pesce-rodriguez
Organizations
- United States Army Research Laboratory