background & aims of the study: nitrogenous compounds could directly create many problems for human's health and the environment. thus, removal of nitrogenous compounds is necessary. among the most important problems, decreasing dissolved oxygen, toxicity for aquatics, eutrophication, converting aerobic medium into anaerobic one and corrosion could be noted. the aim of this study was deter...

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 ...

the effect of mechanical activation on structural changes and kinetics of carbothermic reduction of hematite with graphite was studied in this research. hematite powder mixture with graphite (with stoichiometry ratio c/o=1) was milled for the time periods of zero to 50 hours, and the structural changes were studied using x ray diffraction (xrd). the effect of mechanical activation on the kineti...

We study the reaction kinetics of end-functionalized polymer chains dispersed in an unreactive polymer melt. Starting from an infinite hierarchy of coupled equations for many-chain correlation functions, a closed equation is derived for the 2nd order rate constant k after postulating simple physical bounds. Our results generalize previous 2-chain treatments (valid in dilute reactants limit) by ...

In the past decade, advances in molecular biology such as the development of non-invasive single molecule imaging techniques have given us a window into the intricate biochemical activities that occur inside cells. In this chapter we review four distinct theoretical and simulation frameworks: (i) non-spatial and deterministic, (ii) spatial and deterministic, (iii) non-spatial and stochastic and...

Mathematical modeling and simulation of biochemical reaction networks facilitates our understanding of metabolic and signaling processes. For closed, well-mixed reaction systems, it is straightforward to derive kinetic equations that govern the concentrations of the reactants and products. The usual way of deriving kinetic equations involves application of the principle of conservation of mass ...

Reactions in restricted spaces rarely get stirred vigorously by convection and are thus controlled by diffusion. Furthermore, the compactness of the Brownian motion leads to both anomalous diffusion and anomalous reaction kinetics. Elementary binary reactions of the type A + A + Products, A + B + Products, and A + C + C + Products are discussed theoretically for both batch and steady-state cond...

dimension di, while the rest of the d-dimensional space is occupied by identical mobile particles. The Smoluchowski rate theory suggests that the immobile reactants concentration, s(t), exhibits interesting behavior as a function of the codimension, d̄ ≡ d− di. This survival probability undergoes a survival-to-extinction transition at d̄c = 2. For d̄ < d̄c, a finite fraction of the immobile reactan...

Describing the kinetics of polymer reactions, such as the formation of loops and hairpins in nucleic acids or polypeptides, is complicated by the structural dynamics of their chains. Although both intramolecular reactions, such as cyclization, and intermolecular reactions have been studied extensively, both experimentally and theoretically, there is to date no exact explicit analytical treatmen...