Monte Carlo Simulations for Chemical Systems

Detta är en Kandidat-uppsats från Linköpings universitet/Matematiska institutionenLinköpings universitet/Tekniska fakulteten

Sammanfattning: This thesis investigates dierent types of Monte Carlo estimators for use in computationof chemical system, mainly to be used in calculating surface growthand evolution of SiC. Monte Carlo methods are a class of algorithms using randomsampling to numerical solve problems and are used in many cases. Threedierent types of Monte Carlo methods are studied, a simple Monte Carlo estimatorand two types of Markov chain Monte Carlo Metropolis algorithm MonteCarlo and kinetic Monte Carlo. The mathematical background is given for allmethods and they are tested both on smaller system, with known results tocheck their mathematical and chemical soundness and on larger surface systemas an example on how they could be used

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