Such detailed information for a specific reaction also informs the general understanding of the class of `excitable media'.doi:10.1016/S0009-2509(99)00314-0SK ScottBR JohnsonAF TaylorMR TinsleyElsevier LtdChemical Engineering ScienceScott, S. K., Johnson, B. R., Taylor, A. F., and Tinsley...
A consistent representation of chemical transformation pathways is based on a conserved property, like the element moles in a closed chemical system. The flux of element A from species j to species k through reaction step i can be calculated5 using the following equation: (1)Aijk=nA,jnA,...
complex reactions cannot be well understood without considering the kinetics of the reaction network it belongs to. Since reactive MD simulation tracks all chemical reactions in real time, one can even deduce the rate constants for individual reactions from a single MD trajectory by statistical analysi...
To tackle this challenge, an approach involving parametrizing the reaction coordinate and minimum energy path has been proposed38, however, leading to a low prediction accuracy. Another machine learning model promising to atomistic modeling is graph neural network (GNN), which has shown great success...
Development of a computational tool for the transient kinetics of complex chemical heterogeneous reaction systemsDevelopment of a computational tool for the transient kinetics of complex chemical heterogeneous reaction systemsCarrilloLeRouxG.A.BergaultI...
complex reaction systemsmolecular levelMonte Carlo simulationreaction kineticsThe kinetics of complex reaction systems were studied in molecular level with the combined method of Monte Carlo simulation and structural oriented lumping by focusing on deep catalytic cracking. A method to transform the plant ...
In two earlier papers, means were provided to decide the capacity of complex chemical reaction networks, taken with mass-action kinetics, to admit multiple equilibria in the context of the isothermal homogeneous continuous flow stirred tank reactor (CFSTR). In such a reactor, all species are deeme...
The kinetics of reactions of 2-diethylaminomethylphenol (I) and its Cu2+ complex (with a metal: ligand composition of 1:2) (II) with 4-nitrophenylbis(chloromethyl)-phosphinate have been studied in aqueous-ethanolic media (10–70 vol. % ethanol); bimolecular rate constants have been ...
fluid-solid reactionskineticsrate controlSohn's lawIn this Part 3 of the series, we discuss work done on the rates of complex fluid﹕olid reactions. It is shown that many of the complex systems can be analyzed by recognizing the component single fluid﹕olid reactions. The overall reaction ...
In the present report a relatively complex reaction system including several side reactions to the desired main reaction has been studied in a trickle-bed reactor. In addition the experimental part—which showed very good reproducibility of the results—an attempt to a reasonable modelling of the re...