The effects of oblique incidence on the surface roughness in low-temperature Cu /Cu 100 epitaxial growth are investigated via kinetic Monte Carlo simulations, which include the effects of shadowing as well as short-range and long-range attraction. While the effects of deposition angle are found to be relatively weak at 200 K, at a slightly lower temperature 160 K both the surface roughness and ...

A comparison was made of the linear least-squares method and a trial-and-error non-linear method of the widely used pseudo-second-order kinetic model for the sorption of cadmium onto ground-up tree fern. Four pseudo-second-order kinetic linear equations are discussed. Kinetic parameters obtained from the four kinetic linear equations using the linear method differed but they were the same when ...

Least squares kinetic upwind mesh-free (LSKUM) method has been the subject of research over twenty years in our research group. LSKUM method requires a cloud (W) of points or nodes and connectivity N(P 0 ) for every 0 P Î W . The connectivity of P0 is a set of neighbours 0 ( ) i P N P Î of P0. The cloud can be a simple cloud, Cartesian cloud or chimera cloud or can be obtained rapidly using adv...

Monte Carlo refers to a broad class of algorithms that solve problems through the use of random numbers. They first emerged in the late 1940’s and 1950’s as electronic computers came into use [1], and the name means just what it sounds like, whimsically referring to the random nature of the gambling at Monte Carlo, Monaco. The most famous of the Monte Carlo methods is the Metropolis algorithm [...

The kinetic of conjugated reactions of S-oxidation and perhydrolysis of phenoxymethylpenicillin with potassium hydrogenperoxomonosulfate in alkaline medium has been studied by the light absorbance increase of a forming product at 269 nm. The procedure of the quantitative analysis of phenoxymethylpenicillin in powder and drug by the kinetic spectrophotometric method is elaborated using triple po...

We propose a stochastic model for molecular transport at the nanoscale that describes the motion of two-dimensional molecular assemblies called multivalent random walkers (MVRWs). This walker model is an abstract description of the motion of multipedal molecular assemblies, called molecular spiders, which use deoxyribozyme legs to move over a surface covered with substrate DNA molecules, cleavi...

We have carried out long time scale simulations where the \dimer method" [G. Henkelman and H. J onsson, J. Chem. Phys. 111, 7010 (1999)] is used to nd the mechanism and estimate the rate of transitions within harmonic transition state theory and time is evolved by using the kinetic Monte Carlo method. Unlike traditional applications of kinetic Monte Carlo, the atoms are not assigned to lattice ...

We investigate the formation of misfit dislocations in strained heteroepitaxial crystal growth and their influence on the structure of the growing layers. We use Kinetic Monte Carlo simulations for an off-lattice model in 1+1 dimensions with Lennard-Jones interactions. Two different types of the formation of dislocations are found, depending on the sign and the magnitude of the misfit. Misfit d...

We explore aspects of the community structures generated by a simple predator-prey model of biological coevolution, using large-scale kinetic Monte Carlo simulations. The model accounts for interspecies and intraspecies competition for resources, as well as adaptive foraging behavior. It produces a metastable low-diversity phase and a stable high-diversity phase. The structures and joint indegr...

An extension of the synchronous parallel kinetic Monte Carlo (pkMC) algorithm developed by Martinez et al [J. Comp. Phys. 227 (2008) 3804] to discrete lattices is presented. The method solves the master equation synchronously by recourse to null events that keep all processors time clocks current in a global sense. Boundary conflicts are rigorously solved by adopting a chessboard decomposition ...