Kinetic modeling of high-temperature oxidation of pure Mg

Predictive Kinetic Modeling of Low-Temperature Hydrocarbon Oxidation

Low temperature oxidation in the gas and condensed phases has been the subject of experimental investigations for many decades owing to applications in many areas of practical significance like thermal stability, combustion, atmospheric chemistry and industrial syntheses. Owing to several practical limitations it has proven difficult to understand these processes at a mechanistic level from exp...

A kinetic investigation of high-temperature mercury oxidation by chlorine.

First-stage mercury oxidation reactions typical of coal combustion flue gases were investigated. The present study is a determination of the kinetic and thermodynamic parameters of the bimolecular reactions, Hg + Cl(2) <--> HgCl + Cl, Hg + HCl <--> HgCl + H, and Hg + HOCl <--> HgCl + OH, at the B3LYP/RCEP60 VDZ level of theory over a temperature range of 298.15 to 2000 K at atmospheric pressure...

Kinetic Analysis of Molybdenite Oxidation

Kinetic Analysis of Molybdenite Oxidation

Kinetic Modeling of Methyl Formate Oxidation

A kinetic model for methyl formate oxidation is generated using our open-source Reaction Mechanism Generator (RMG) software, supplemented with high level quantum calculations and transition state theory (TST). New rate coefficients are calculated for the decomposition pathways of methyl formate, methoxy-formyl (CH3OC ·O), and formyloxy-methyl (C H2OCHO), and hydrogen abstractions from methyl fo...