In the present work the degradation of nitrogen oxides (NOx) by concrete paving stones containing TiO2 to be applied in road construction is studied. A kinetic model is proposed to describe the photocatalytic reaction of nitric oxide (NO) in a standard flow laminar photoreactor irradiated with UV lamps. In addition the influence of several parameters that can affect the performance of these sto...

Mass action systems capture chemical reaction networks in homogeneous and dilute solutions. We suggest a notion of generalized mass action systems that admits arbitrary power-law rate functions and serves as a more realistic model for reaction networks in intracellular environments. In addition to the complexes of a network and the related stoichiometric subspace, we introduce corresponding kin...

Mass action systems capture chemical reaction networks in homogeneous and dilute solutions. We suggest a notion of generalized mass action systems that admits arbitrary power-law rate functions and serves as a more realistic model for reaction networks in intracellular environments. In addition to the complexes of a network and the related stoichiometric subspace, we introduce corresponding kin...

Extent-based kinetic identification is a kinetic modeling technique that uses concentration measurements to compute extents and identify reaction kinetics by the integral method of parameter estimation. This article considers the case where spectroscopic data are used together with a calibration model to predict concentrations. The calibration set is assumed to be constructed from reacting data...

Sucrose thermal degradation is an important reaction in the food industry. When in concentrated and neutral solutions, pure sucrose presents a lag phase in the reaction. This work aimed at: (i) modelling sucrose thermal degradation autocatalytic behaviour and (ii) studying the concentration and temperature effects on kinetic parameters. Isothermal experiments were conducted at temperatures rang...

A theoretical investigation of proton-coupled electron transfer in ruthenium polypyridyl complexes is presented. The three reactions studied are as follows: (1) the comproportionation reaction of [(bpy)(2)(py)Ru(IV)O](2+) and [(bpy)(2)(py)Ru(II)OH(2)](2+) to produce [(bpy)(2)(py)Ru(III)OH](2+); (2) the comproportionation reaction of [(tpy)(bpy)Ru(IV)O](2+) and [(tpy)(bpy)Ru(II)OH(2)](2+) to pro...

We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo re...

A combination of experimental data and theoretical analysis provides evidence of a bell-shaped kinetics of electron transfer in the Arrhenius coordinates ln k vs 1/T. This kinetic law is a temperature analogue of the familiar Marcus bell-shaped dependence based on ln k vs the reaction free energy. These results were obtained for reactions of intramolecular charge shift between the donor and acc...

The saponification of an aromatic ester with an aqueous sodium hydroxide was studied within a heterogeneous reaction medium in order to determine the overall kinetics of the selected system. The extended thermo-kinetic model was developed compared to the previously used simple one. The reaction rate within a heterogeneous liquid-liquid system incorporates a chemical kinetics term as well as mas...

the solutions of mathematical models for the estimation of the kinetic, and biokinetic parameters of naphthalene, anthracene and pyrene during degradation in surface and subsurface soils are presented in this work. the models were developed using the twin concepts of rate-determining step and steady-state approximation method. they described the biodegradation of single and a mixture of polycy...