Kinetic Monte Carlo is a method used to model the state-to-state kinetics of atomic systems when all reaction mechanisms and rates are known a priori. Adaptive versions of this algorithm use saddle searches from each visited state so that unexpected and complex reaction mechanisms can also be included. Here, we describe how calculated reaction mechanisms can be stored concisely in a kinetic dat...

A computation-oriented representation of uncertain kinetic systems is introduced and analysed in this paper. It is assumed that the monomial coefficients of the ODEs belong to a polytopic set, which defines a set of dynamical systems for an uncertain model. An optimization-based computation model is proposed for the structural analysis of uncertain models. It is shown that the so-called dense r...

although extensive experimental work has been carried out during the last several years, experimental reaction rate constants are available only for hundreds of compounds. therefore, it is useful to develop a theoretical prediction method, which can be used to obtain estimates of the necessary kinetic parameters. one of the most successful approaches to predict chemical properties starting only...

The kinetic characteristics of the Ni/Al2O3 and Ni/MgO-Al2O3 catalysts were investigated in CO2 reforming of methane (CRM). The reaction orders (α and β) and the rate constant (k) were calculated using the non-linear regression analysis, in which the sum of the squared differences of calculated and experimental CO2 reforming of m...

The kinetics of molybdenite oxidation was studied by non-isothermal TGA-DTA with heating rate 5 ºC.min-1.The model-fitting kinetic approach applied to TGA data .The Coats-Redfern method used for model fitting. The popular model-fitting gives excellent fit for non-isothermal data in chemically controlled regime. The apparent activation energy was determined to be about 34.2 kcalmo...

A kinetic model for thiol–epoxy crosslinking initiated by tertiary amines has been proposed. The kinetic model is based on mechanistic considerations and it features the effect of the initiator, hydroxyl content, and thiol–epoxy ratios. The results of the kinetic model have been compared with data from the curing of off-stoichiometric formulations of diglycidyl ether of bisphenol A (DGEBA) cros...

SHAHAB is a PC- based simulator developed by Olefin Research Group (ORG), with the simultaneous simulation of the reactor, the firebox, the convection section and the transfer line exchanger in steam Cracking units. The reaction mechanism of thermal cracking of hydrocarbons is generally accepted as free-radical chain reactions. Using a rigorous kinetic model, a complete reaction network for rep...

In the present work, the extraction of zinc from a sphalerite concentrate using sodium nitrate as an oxidant in a sulfuric acid solution was investigated. The effective parameters such as the temperature, sulfuric acid and sodium nitrite concentrations, stirring speed, particle size, and solid/liquid (S/L) ratio were analyzed. The dissolution rate increased with increase in the sulfuric acid an...

In this paper the equilibrium properties of the proline catalyzed aldol reaction was studied. The use of wellestablished methodologies, like reaction progress kinetic analysis and linear free energy relationship analysis, led to the quantification of the reaction reversibility and to its correlation with the substrate electronic activation. Due to these experimental observations, common computa...

ABSTRACT In this work, the dry reforming of methane was studied using a corona and glow discharge plasma microreactors. A chemical kinetic model was developed to understand the reaction better. The modelization allowed prediction of the reactants conversion according to the energy transfer to the gas (P×τ). The β value is trait of the energy cost, whatever this value was leeser indicated ...