Monte Carlo simulations kinetic

R. W. Smith. A kinetic Monte Carlo simulation of fiber texture formation during thin-film deposition. J Appl Physics 57 1196, 1997. 

FIGURE 35.7 Results of a kinetic Monte Carlo simulation. Number of islands as a function of the coverage degree for various deposition rates v of Ag on Au(lOO). (From Gimenez et al., 2002, with permission of The Electrochemical Society.)... 

Ab initio methods allow the nature of active sites to be elucidated and the influence of supports or solvents on the catalytic kinetics to be predicted. Neurock and coworkers have successfully coupled theory with atomic-scale simulations and have tracked the molecular transformations that occur over different surfaces to assess their catalytic activity and selectivity [95-98]. Relevant examples are the Pt-catalyzed NO decomposition and methanol oxidation. In case of NO decomposition, density functional theory calculations and kinetic Monte Carlo simulations substantially helped to optimize the composition of the nanocatalyst by alloying Pt with Au and creating a specific structure of the PtgAu7 particles. In catalytic methanol decomposition the elementary pathways were identified... 

Kieken LD, Neurock M, Mei DH. 2005. Screening by kinetic Monte Carlo simulation of Pt-Au(lOO) surfaces for the steady-state decomposition of nitric oxide in excess dioxygen. J Phys Chem B 109 2234-2244. 

Van Bavel, A. P., Hermse, C. G. M., Hopstaken, M. J. P. et al. (2004) Quantifying lateral adsorbate interactions by kinetic Monte-Carlo simulations and density-functional theory NO dissociation on Rh(100) , Phys. Chem. Chem. Phys., 6, 1830. 

Figure 2.3 Kinetic Monte-Carlo simulations of Au growth on N/Cu(l 0 0) for three different temperatures. From left to right, 7= 180 K, 7=240 K, and 7= 300 K. The coverage is 0.11 ML. (Reproduced with permission from Ref. [24].)...

Shim, Y., Amar, J.G. Semirigorous synchronous sublattice algorithm for parallel kinetic Monte Carlo simulations of thin film growth. Phys. Rev. B 2005, 71, 1254321-1-14. 

K. Reuter and M. Scheffler, First-Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis Application to the CO Oxidation at RuO2(110), Phys. Rev. B 73 (2006), 045433. 

For each configuration of molecules at the surface, there are a number of possible events. The events occur randomly with a characteristic rate for each type of configuration. This model is the kinetic Monte Carlo simulation. 

Kinetic Monte Carlo Simulations. The approximations of the previous sections generally make it rather easy to interpret the results of a kinetic model. Their drawback is that it is very difficult to assess their accuracy. KMC simulations do not have this drawback. For a given reaction model the results of a kMC simulation are exact. 

M. Biehl, F. Much and C. Vey. Off-lattice kinetic Monte Carlo simulations of strained heteroexpitaxial growth. http //arXiv.org/, paperno. cond-mat/0405641, 2004. 

Fig. 7 The correlation function (tiT2)d as obtained from kinetic Monte Carlo simulations for the polypeptide model (green). The normalized correlations functions (ki 2fc "2) (red) and (R1R2) (black) are also shown for the sake of comparison. All correlation function are normalized so that their initial value is equal to 1. The following parameters were used under different conditions (1) Folded state ko = = 2000,...

Kinetic Monte Carlo Simulation of DNMR Spectra Zsofia Szalay and Janos Rohonczy1... 

Contents 1. Introduction 176 2. Static NMR Spectra and the Description of Dynamic Exchange Processes 178 2.1. Simulation of static NMR spectra 178 2.2. Simulation of DNMR spectra with average density matrix method 180 3. Calculation of DNMR Spectra with the Kinetic Monte Carlo Method 182 3.1. Kinetic description of the exchange processes 183 3.2. Kinetic Monte Carlo simulation of DNMR spectra for uncoupled spin systems 188 3.3. Kinetic Monte Carlo simulation of coupled spin systems 196 3.4. The individual density matrix 198 3.5. Calculating the FID of a coupled spin system 200 3.6. Vector model and density matrix in case of dynamic processes 205 4. Summary 211 Acknowledgements 212 References 212... 

Kinetic Monte Carlo simulation of DNMR spectra for uncoupled spin systems... 

It is my pleasure to introduce Volume 73 of Annual Reports on NMR. In common with previous volumes, it contains reports from a few of the many areas of NMR active research. The first contribution is by T. W. T. Tsai and J. C. C. Chan on Recent Progress in the Solid-State NMR Studies of Biomineralization the topic Recent Advances in the NMR Spectroscopy of Chlorine, Bromine and Iodine is covered by B. J. Butler, J. M. Hook and J. B. Harper M. D. Lingwood and S. Han report on Solution-State Dynamic Nuclear Polarization the topic of Solid-State NMR of Membrane Proteins Moving Towards Greater Complexity is covered by L. K. Thompson Chromatographic NMR is the topic chosen by S. Caldarelli the final contribution on Kinetic Monte Carlo Simulation of DNMR Spectra is by Z. Szalay and J. Rohonczy. My grateful thanks are due to all of these reporters for their interesting and timely contributions. 

Reuter K, Scheffler M. First-principles kinetic Monte Carlo simulations for heterogeneous catalysis application to the CO oxidation at RuC>2(110). Phys Rev B. 2006 73(4). 

Recent kinetic Monte Carlo simulations (113) confirm the complete surface coverage imder optimum chain-growth conditions. 

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