β Scribed by Paul A. Makar
No coin nor oath required. For personal study only.
Integrating factors have been used to temporarily compress the differential equations describing the rates of change of the species of a gas-phase reaction mechanism, resulting in a faster simulation of gas-phase chemistry. The processing time requirements have been reduced by up to a factor of 3.7, by combining the use of Bernoulli's integrating factors with the assumption of linear time dependence within each substep of a multistep integration. No formal loss in accuracy relative to the original system was observed, with a suite of 2511 test cases having average errors of the same magnitude as the iteration error allowed within the numerical solver. The method thus presents a significant means for reducing the simulation time required by atmospheric reaction-transport models.
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## Abstract Unrestricted density functional theory (BHandHLYP) calculations have been performed, using the 6β311G(d,p) basis sets, to study the gasβphase OH hydrogen abstraction reaction from methionine. The structures of the different stationary points are discussed. Ringβlike structures are found
The gas-phase reaction mechanism between palladium monoxide and methane has been theoretically investigated on the singlet and triplet state potential energy surfaces (PESs) at the CCSD(T)/AVTZ//B3LYP/6-311ΓΎG(2d, 2p), SDD level. The major reaction channel leads to the products PdCH 2 ΓΎ H 2 O, wherea