Although there have been many studies of n-heptane ignition, few studies have provided detailed insights into the low-temperature chemistry of n-heptane—a primary reference fuel— through direct measurements of intermediate species formed during ignition. Such measurements provide understanding of reaction pathways that form toxic air pollutants, greenhouse gas emissions, and particulates such a...

Efficient sampling in both configuration and trajectory spaces, combined with mechanism analyses via data mining, allows a systematic investigation of the thermodynamics, kinetics, and molecular-detailed dynamics of chemical reactions in solution. Through a Bayesian learning algorithm, the reaction coordinate(s) of a (retro-)Claisen rearrangement in bulk water was variationally optimized. The b...

A study was performed to elucidate the chemical-kinetic mechanism of combustion of toluene. A detailed chemical-kinetic mechanism for toluene was improved by adding a more accurate description of the phenyl + O2 reaction channels, toluene decomposition reactions and the benzyl + O reaction. Results of the chemical kinetic mechanism are compared with experimental data obtained from premixed and ...

the mechanism of public-private partnership (ppp) has been used in different countries. many countries have enacted special laws to regulate ppps. in iran, ppp as such has been briefly mentioned in the fifth five year development act and more details of ppps were provided in the yearly budget acts of 1391 and 1392 (2012 and 2013). in the budget act of 1393 (2014) the detailed provisions regardi...

Glyoxalase II participates in the cellular detoxification of cytotoxic and mutagenic 2-oxoaldehydes. Because of its role in chemical detoxification, glyoxalase II has been studied as a potential anti-cancer and/or anti-protozoal target; however, very little is known about the active site and reaction mechanism of this important enzyme. To characterize the active site and kinetic mechanism of th...