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 present study, the kinetics of biodiesel production through transesterification of Brassica carinata oil with methanol in the presence of Potassium Hydroxide is investigated by kinetic Monte Carlo simulation. The obtained results from simulation agree qualitatively with the existing experimental data. The kinetics data for each step of suggested mechanism are confirmed by simulation. By ...

Modeling and simulation of Polyhydroxybutyrate (PHB) production by Protomonas extorquens in fed-batch culture were conducted in this research. The fed-batch model, developed for this process, employed a kinetic model proposed by other researchers. Several kinetic models were investigated to choose the best model. The criterion for this selection was goodness of fit (δ2). Haldane kinetic model w...

A novel model consisting of basic micro-processes has been developed on the basis of the classic diffusion theory. It is first time that the concept of exchange rate has been introduced and the growing process of surfactant-mediated epitaxial thin-film growth has been simulated with Kinetic Monte Carlo (KMC) technique. The results of simulation found that the exchange reaction of RLA model is a...

The relationship between velocity of chemical reactions with activities or concentrations of their reactants, temperature and pressure and the mechanisms through which the reactions proceed are of interest to many scientists and engineers. The purpose of this article is to introduce a computer software that is developed for calculation, classification and collection of such data. The applicatio...

Multiphase flows exhibit a large realm of complex behaviors such as bubbling, glugging, wetting, and splashing which emerge from air-water water-solid interactions. Current fluid solvers in graphics have demonstrated remarkable success reproducing each these visual effects, but none offered model general enough to capture all them concurrently. In contrast, computational dynamics developed very...