The partial oxidation of methanol to formaldehyde on oxygen-precovered Cu(110) has been studied using kinetic Monte Carlo simulations. The rates entering the simulation have been derived from density functional theory calculations within the generalized gradient approximation using transition state theory. We demonstrate that kinetic Monte Carlo simulations are a powerful tool to elucidate the ...

Fluid flows in the nanometer scale can be studied by molecular dynamics or Monte Carlo methods, but the time and length scales are usually limited to rather short ranges due to the computational expense. Kinetic theory is an alternative tool for studying nanoscale flows, but the existing models are rather complicated and difficult to implement. In this paper, we propose a simple Enskog-like kin...

Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. A full diffusion kinetic Monte Carlo algorithm is used to model nanocrystalline film deposition, and study the mech...

We show that the latest version of massively parallel processing associative string processing architecture (System-V) is applicable for fast Monte Carlo simulation if an effective on-processor random number generator is implemented. Our lagged Fibonacci generator can produce 10 random numbers on a processor string of 12K PE-s. The time dependent Monte Carlo algorithm of the one-dimensional non...

abstract background: accurate methods of radiation therapy dose calculation. there are different monte carlo codesfor simulation of photons, electrons and the coupled transport of electrons and photons. mcnpis a general purpose monte carlo code that can be used for electron, photon and coupledphoton-electron transport.monte carlo simulation of radiation transport is considered to be one of the ...