Background of the Kinetic Monte Carlo Method and a Description of the Catalyst Method

Ideally, focusing on the Kinetic Monte Carlo method (KMC), about the knowledge of atomic degrees of freedom, or specifically the atomic trajectories that may be coarse grained into a description of state between which atoms may hop. And further understanding of the parameters of the model (event catalog, lattice sites, transitional rates including energy barriers and attempt frequencies) that may be obtained from molecular dynamics simulations, density functional theory calculations, theory calculations to understand kinetic Carlo method. In KMC simple model of a catalytic reaction project, based on the previous understanding mentioned above, the project motive is to analyze and simulate a simple model of a catalytic reaction. Bringing out the fact that catalyst is shaped like a plain surface to which two different species of reactants may attach and providing further elaboration through the reaction of two species and a catalyst.

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Critically, Kinetic Monte Carlo Method is also recognized to be Monte Carlo Method of computer simulation which is purposeful in simulating the time evolution of some of the sequence actions taking place in nature. Naturally, these are processes that take place with identified transition rates among different states. Taking consideration of Gillespie algorithm and the Dynamic Monte Carlo Method, KMC is significantly the same with the historical background. With first publication describing the fundamental features of the KMC method that focused on applying cumulative functions to offer the selection on time scale calculation and selection of an event in the form 1/R was initiated by Elcock and Young in 1966 with the residence time algorithm being published at about the same time.

Significance, Limitation and assumption

Through the focusing on the significance, limitation, and assumptions of the Kinetic Monte Carlo approach, the approach is becoming more popular since it allows integration of several sources f complexity, which is faced with the catalytic system, and in the past, it has been implemented to expose underlying physics. One major limitation of the approach is that the method involves a nontrivial procedure that requires commitment and serious trial and error experimentation.

How kinetic Monte Carlo theory is implemented on a computer.

Considering computer usage, Kinetic Monte Carlo method is very simple to adopt on a computer making the approach to widely use and even contributing to its enormous popularity. The Kinetic Monte Carlo system is evolved by the chain of random events in a manner that the probability of every event goes with the rate of events. In our simulation, we will assume that the system is characterized by two different speeds that are corresponding to the rates of the diffusion of the species B and A. The following input will be considered in specifying the properties of Monte Carlos simulation. Before one gets started, one needs to be familiarized with the program. The Kinetic Monte Carlo is located in the folder /usr/local/course/intromodelling/week2/catalyst with the executable known as kmcsq. Notably, the Kinetic Monte Carlo code is identified to be input. dat

Taking note of different Kinetic Monte Carlo located in the folder, execute kmcsg to run the code and besides the output on the screen, also the Kmc code will produce a file known as snapshot.xyz. One needs to start jmoL and open the file snaps shot.xyz, through the file, one can see the catalyst surface with adatoms of species B and A adsorbed. Click on the Tools-Animate-Loop to view the random walk of the adsorbed atoms. Finally, the spatial Kinetic Monte Carlo (KMC) method has been implemented extensively when it comes to materials modeling.