the kinetics and mechanism of the reaction between benzaldehyde 1, malononitrile 2 and dimedone 3 in a mixture of ethanol and water as solvents in the presence of fructose as a biodegradable catalyst has been studied by the spectroscopic method (uv-vis spectrophotometry method). the influence of various parameters (temperature, solvent and concentration) was studied on the reaction by means of ...

Coarsening of particles during liquid phase sintering is known to be an example of Ostwald ripening. This coarsening process, in a fully wetting system, is simulated in three dimensions with a kinetic Monte Carlo model. The results from the simulation for microstructures, kinetics and particle size distributions are compared to available experimental findings. It is found that the average parti...

A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptivel...

The dynamics near firstand second-order phase transitions in a two-dimensional lattice-gas model are compared using the first-order reversal curve (FORC) method. The FORC diagram of a first-order transition is characterized by a negative region separating two positive regions, reflecting a competition between the time-varying electrochemical potential and the tendency of the system to phase order.

The effects of adsorbates on nucleation and growth of twodimensional islands is investigated by kinetic Monte Carlo simulations and rate equation theory. The variation of island morphology with adsorbate parameters is discussed and the temperature-dependence of island density in the case of immobile adsorbates is studied in detail. A set of rate equations for the description of nucleation in th...

We show that fast edge diffusion in a simple kinetic Monte Carlo simulation for epitaxial growth enhances surface roughening for a model of irreversible aggregation. The reason for this is a simple, but rather subtle effect: Faster edge diffusion makes the islands more compact, leading to a significant adatom concentration on top of islands at earlier times. As a consequence, nucleation in high...

Thin-film deposition is an industrially important process that is highly dependent on the processing conditions. Most films are grown under constant conditions, but a few studies show that modified properties may be obtained with periodic inputs. However, assessing the effects of modulation experimentally becomes impractical with increasing material complexity. Here we consider periodic conditi...

RICHARD WEINKAMER*, PETER FRATZL, HIMADRI S. GUPTA, OLIVER PENROSE and JOEL L. LEBOWITZ Max Planck Institute of Colloids and Interfaces, Department of Biomaterials, 14424 Potsdam, Germany; Department of Mathematics, Heriot-Watt University, Riccarton, Edinburgh EH14 4AS, Scotland, UK; Departments of Mathematics and Physics, Rutgers University, Hill Center, Busch Campus, New Brunswick, 08903 New ...

Boundary conditions are the major obstacle in simulations based on advanced continuum models of rarefied and micro-flows of gases. In this paper we present a theory how to combine the regularized 13-moment-equations derived from Boltzmann’s equation with boundary conditions obtained from Maxwell’s kinetic accommodation model. While for the linear case these kinetic boundary conditions suffice, ...