Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives

Abstract

Oxygenated organic compounds derived from biomass (biofuel) are a promising alternative renewable energy resource. Alcohols are widely used as biofuels, but studies on bifunctional alcohols are still limited. This work investigates the unimolecular thermal degradation of 2-methoxyethanol (2ME) using DFT/BMK and ab initio (CBS-QB3 and G3) methods. Enthalpies of the formation of 2ME and its decomposition species have been calculated. Conventional transition state theory has been used to estimate the rate constant of the pyrolysis of 2ME over a temperature range of 298–2000 K. Production of methoxyethene via 1,3-H atom transfer represents the most kinetically favored path in the course of 2ME pyrolysis at room temperature and requires less energy than the weakest Cα − Cβ simple bond fission. Thermodynamically, the most preferred channel is methane and glycoladhyde formation. A ninefold frequency factor gives a superiority of the Cα − Cβ bond breaking over the Cγ − Oβ bond fission despite comparable activation energies of these two processes.

Heavily Gd-Doped Non-Toxic Cerium Oxide Nanoparticles for MRI Labelling of Stem Cells

“…The increased cytotoxicity of Samples 2 and 3 towards stem cells was most probably connected to the adsorption of the products of triethylene glycol oxidative thermolysis on the cerium oxide NPs’ surface. Despite the low toxicity of triethylene glycol itself [ 45 ], heating triethyleneglycol in air can produce various potentially toxic carbonyls and aldehydes [ 48 ]. Note that the higher toxicity of Sample 3 correlates well with the longer heating duration during its synthesis.…”

Computational studies on thermo-kinetics aspects of pyrolysis of isopropyl acetate and its methyl, bromide and hydroxyl derivatives

“…Estimating BDEs can provide early insights into bond strength and fuel behavior at high ignition temperatures [ 89 , 90 , 91 , 92 , 93 ]. The CBS-QB3 energies were used to calculate the BDEs of the considered compounds at T = 298 K as depicted in Figure 3 .…”

Theoretical insights into the antiradical activity and copper-catalysed oxidative damage of mexidol in the physiological environment

“…Previous studies showed that computational method offers the most convenient path for studying structure-activity relationships in radical reactions to guide the design of novel antioxidants with enhanced activity [12][13][14][15][16][17][18][19]. In several prior studies, the radical scavenging activity of organic compounds in physiological environments was successfully evaluated by quantum chemistry calculations [20][21][22][23].…”