The biochemical reaction networks include elementary reactions differing by many orders of magnitude in the numbers of molecules involved. The kinetics of reactions involving small numbers of molecules can be studied by exact stochastic simulation. This approach is not practical for the simulation of metabolic processes because of the computational cost of accounting for individual molecular co...

The rates or formation and concentration distributions of a dimer reaction showing hysteresis behavior are examined in an ab initio chemical reaction designed as elementary and where the hysteresis structure precludes the formation of transition states (TS) with pre-equilibrium and internal sub-reactions. It was discovered that the the reactivity coefficients, defined as a measure of departure ...

in this study, an in-house multi-dimensional code has been developed which simulates the combustion of n-heptane in a homogeneous charge compression ignition (hcci) engine. it couples the flow field computations with detailed chemical kinetic scheme which involves the multi-reactions equations. a chemical kinetic scheme solver has been developed and coupled for solving the chemical reactions an...

A modeling study of benzene and phenyl radical formation was performed for three low-pressure premixed laminar flat flames having an unsaturated C2 or C3 hydrocarbon fuel (acetylene, ethylene, and propene). Predictions using three published detailed elementary-step chemical kinetics mechanisms were tested against molecular beam mass spectrometry (MBMS) species profile data for all three flames....

A generalization of an inequality involving the generalized elementary symmetric mean and its elementary proof are given.

With fs time, speed, and angular resolution of the elementary steps in electron transfer reactions, we report direct observation of reversible and dissociative processes for dative bonding involving covalent and ionic characters. For bimolecular reactions of various donors and acceptors we find strong correlation between the structure and the dynamics. The dynamics from the transition state to ...