Major
Chemistry
Research Abstract
The threat posed by anthropogenic global warming, along with attached mitigation policies, drives the search for alternative fuels or additives; this search requires understanding the combustion chemistry of possible biofuel candidates. The low-temperature oxidation of a potential diesel fuel substitute, dimethoxymethane (DMM, m/z 76), is herein investigated at 500K, 600K, and 700K using synchrotron radiation coupled with multiplexed photoionization mass spectrometry at the Advanced Light Source within the Lawrence Berkeley National Laboratory. The experimental data is resolved in 3 dimensions: time, mass, and photon energy; this allows for identification, characterization, and quantification of primary products. Energetics calculations are carried out at the CBS-QB3 level of theory for adiabatic ionization energies and proposed potential energy surfaces, while B3LYP level is utilized for simulated photoionization efficiency spectra. Methyl formate and formaldehyde are confirmed as the major primary products by matching the kinetic traces from product formation with the depletion of the DMM parent reactant and fragments (m/z 75, 45).
Faculty Mentor/Advisor
Giovanni Meloni
Included in
Probing the Oxidation Chemistry of Dimethoxymethane, a Model OME Fuel
The threat posed by anthropogenic global warming, along with attached mitigation policies, drives the search for alternative fuels or additives; this search requires understanding the combustion chemistry of possible biofuel candidates. The low-temperature oxidation of a potential diesel fuel substitute, dimethoxymethane (DMM, m/z 76), is herein investigated at 500K, 600K, and 700K using synchrotron radiation coupled with multiplexed photoionization mass spectrometry at the Advanced Light Source within the Lawrence Berkeley National Laboratory. The experimental data is resolved in 3 dimensions: time, mass, and photon energy; this allows for identification, characterization, and quantification of primary products. Energetics calculations are carried out at the CBS-QB3 level of theory for adiabatic ionization energies and proposed potential energy surfaces, while B3LYP level is utilized for simulated photoionization efficiency spectra. Methyl formate and formaldehyde are confirmed as the major primary products by matching the kinetic traces from product formation with the depletion of the DMM parent reactant and fragments (m/z 75, 45).
