Dataset Information

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 C??-?C? simple bond fission. Thermodynamically, the most preferred channel is methane and glycoladhyde formation. A ninefold frequency factor gives a superiority of the C??-?C? bond breaking over the C??-?O? bond fission despite comparable activation energies of these two processes.

SUBMITTER: Abdel-Rahman MA

PROVIDER: S-EPMC6418115 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

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

Abdel-Rahman Mohamed A MA Al-Hashimi Nessreen N Shibl Mohamed F MF Yoshizawa Kazunari K El-Nahas Ahmed M AM

Scientific reports 20190314 1

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 t ...[more]

PMID: 30872682

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Project description:Planktonic cultures, of a rationally designed consortium, demonstrated emergent properties that exceeded the sums of monoculture properties, including a >200% increase in cellobiose catabolism, a >100% increase in glycerol catabolism, a >800% increase in ethanol production, and a >120% increase in biomass productivity. The consortium was designed to have a primary and secondary-resource specialist that used crossfeeding with a positive feedback mechanism, division of labor, and nutrient and energy transfer via necromass catabolism. The primary resource specialist was Clostridium phytofermentans (a.k.a. Lachnoclostridium phytofermentans), a cellulolytic, obligate anaerobe. The secondary-resource specialist was Escherichia coli, a versatile, facultative anaerobe, which can ferment glycerol and byproducts of cellobiose catabolism. The consortium also demonstrated emergent properties of enhanced biomass accumulation when grown as biofilms, which created high cell density communities with gradients of species along the vertical axis. Consortium biofilms were robust to oxic perturbations with E. coli consuming O2, creating an anoxic environment for C. phytofermentans. Anoxic/oxic cycling further enhanced biomass productivity of the biofilm consortium, increasing biomass accumulation ~250% over the sum of the monoculture biofilms. Consortium emergent properties were credited to several synergistic mechanisms. E. coli consumed inhibitory byproducts from cellobiose catabolism, driving higher C. phytofermentans growth and higher cellulolytic enzyme production, which in turn provided more substrate for E. coli. E. coli necromass enhanced C. phytofermentans growth while C. phytofermentans necromass aided E. coli growth via the release of peptides and amino acids, respectively. In aggregate, temporal cycling of necromass constituents increased flux of cellulose-derived resources through the consortium. The study establishes a consortia-based, bioprocessing strategy built on naturally occurring interactions for improved conversion of cellulose-derived sugars into bioproducts.

Dataset Information

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

Publications

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

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