Ahmed M. El-Nahas

TL;DR: Under atmospheric conditions, the reaction of OH radical with AN and the subsequent reactions with O2 molecules are investigated and the results indicate that the majority of O2 addition goes to the anti-directions with a branching ratio of 97.7% and produces the bicyclic peroxy radicals (BPRs) that can react with NO radical to form bicyclic alkoxy radical (BARs).

TL;DR: This work investigates the unimolecular thermal degradation of 2-methoxyethanol using DFT/BMK and ab initio methods and finds that 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.

TL;DR: In this work, a theoretical investigation of thermochemistry and kinetics of the oxidation of bifunctional 2-Methoxyethanol (2ME) biofuel using methyl radical was introduced and calculations show that energy barriers for n-butanol oxidation increase in the order of α ‹ O ‹ ϒ ‹ β ‹ ξ, which are consistent with previous data.

TL;DR: In this article, a computational kinetic study on the pyrolysis of isopropyl propionate (IPP) as a biodiesel model using density functional theory (DFT), namely ωB97XD and M06-2X levels, was performed.

TL;DR: In this article, the authors reported a thermo-kinetic investigation of DMM pyrolysis in temperature range 300-2000k using M06-2X and ωB97XD density functional methods and modest cost ab initio/complete basis set-quadratic Becke3 (CBS-QB3) procedure.