Modeling complex chemical reaction networks has inspired a considerable body of research and variety approaches to modeling nonlinear pathways are being developed. Here, general methodology is formulated convert an arbitrary network into its equivalent electrical analog. The topological equivalence the analog mathematically established for unimolecular reactions using Kirchhoff's laws. modular ...

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...

Recently it has been shown that simulations of complex biological systems using conformon P systems and cellular automata do not necessarily give the same predictions. To further elucidate these differences we simulate a simple model of intracellular reactions involving a single bimolecular reaction occurring on a biological membrane using conformon P systems. We find that the predictions broad...

We developed a system to reversibly encapsulate small numbers of molecules in an array of nanofabricated "dimples". This system enables highly parallel, long-term, and attachment-free studies of molecular dynamics via single-molecule fluorescence. In studies of bimolecular reactions of small numbers of confined molecules, we see phenomena that, while expected from basic statistical mechanics, a...

Expressions for a K-adiabatic master equation for a bimolecular recombination rate constant krec are derived for a bimolecular reaction forming a complex with a single well or complexes with multiple well, where K is the component of the total angular momentum along the axis of least moment of inertia of the recombination product. The K-active master equation is also considered. The exact analy...

We conducted the reaction of dicarbon molecules in their electronic ground, C2ðXRg Þ, and first excited state, C2(a Pu), with benzene, C6H6(X A1g). The phenylethynyl radical (C6H5CC; X A 0) and atomic hydrogen were inferred to be the reaction products under single collision conditions. The reactions were indirect via short-lived C8H6 intermediates which decomposed via atomic hydrogen eliminatio...

The slope of plots of log k2 against the pKa of the leaving group for reactions of uncharged, monoanionic, and dianionic oxygen nucleophiles with three phosphorylated pyridine monoanions changes from PI, = -0.98 to -0.79 as the pK, of the oxygen nucleophile increases from 3.6 to 15.7 (aqueous solution; 25 "C; ionic strength, 1.5). This coupling between the strength of the nucleophile and the me...