in this work the kinetic data demanded for kinetic modeling were obtained in temperatures 350, 400, 450 and 500 oc by conducting experimentations on a fe-cr nanocatalyst prepared from a novel method and a commercial fe-cr-cu one. the collected data were subjected to kinetic modeling by using two models derived from redox and associative mechanisms as well as an empirical one. the coefficients o...

A simple and precise incremental isoconversional integral method based on Li-Tang (LT) method is proposed for kinetic analysis of solid thermal decomposition, in order to evaluate the activation energy as a function of conversion degree. The new method overcomes the limitation of LT method in which the calculated activation energy is influenced by the lower limit of integration. By applying the...

a novel computational fluid dynamics and molecular kinetic theory (cfd-mk) method was developed to simulate the impingement of a nanodroplet onto a solid surface. a numerical solution of the navier–stokes equation using a volume-of-fluid (vof) technique was used to model nanodroplet deformation. dynamic contact angle during droplet impact was obtained by molecular kinetic theory. this dynamic c...

In this work, based on experimental observations and exact theoretical predictions, the kinetic scheme of RAFT polymerization is extended to a wider range of reactions such as irreversible intermediate radical terminations and reversible transfer reactions. The reactions which have been labeled as kinetic scheme are the more probable existing reactions as the theoretical point of view. The ...

In the context of numerical methods for conservation laws, not only the preservation of the primary conserved quantities can be of interest, but also the balance of secondary ones such kinetic energy in case of the Euler equations of gas dynamics. In this work, we construct a kinetic energy preserving discontinuous Galerkin method on Gauss-Legendre nodes based on the framework of summation-by-p...

In this work we present a hybrid particle-grid Monte Carlo method for the Boltzmann equation, which is characterized by a significant reduction of the stochastic noise in the kinetic regime. The hybrid method is based on a first order splitting in time to separate the transport from the relaxation step. The transport step is solved by a deterministic scheme, while a hybrid DSMC-based method is ...

Simulation of heteroepitaxial growth using kinetic Monte Carlo (KMC) is often based on rates determined by differences in elastic energy between two configurations. This is computationally challenging due to the long range nature of elastic interactions. A new method is introduced in which the elastic field is updated using a local approximation technique. This involves an iterative method that...