Hoffmann, M. J. and Matera, S. and Reuter, K. (2014) kmos: A lattice kinetic Monte Carlo framework. Computer Physics Communications, 185 (7). pp. 21382150.

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Abstract
Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for microkinetic modeling in heterogeneous catalysis and other materials applications. Systems, where sitespecificity of all elementary reactions allows a mapping onto a lattice of discrete active sites, can be addressed within the particularly efficient lattice kMC approach. To this end we describe the versatile kmos software package, which offers a most userfriendly implementation, execution, and evaluation of lattice kMC models of arbitrary complexity in one to threedimensional lattice systems, involving multiple active sites in periodic or aperiodic arrangements, as well as siteresolved pairwise and higherorder lateral interactions. Conceptually, kmos achieves a maximum runtime performance which is essentially independent of lattice size by generating code for the efficiencydetermining local update of available events that is optimized for a defined kMC model. For this model definition and the control of all runtime and evaluation aspects kmos offers a highlevel application programming interface. Usage proceeds interactively, via scripts, or a graphical user interface, which visualizes the model geometry, the lattice occupations and rates of selected elementary reactions, while allowing onthefly changes of simulation parameters. We demonstrate the performance and scaling of kmos with the application to kMC models for surface catalytic processes, where for given operation conditions (temperature and partial pressures of all reactants) central simulation outcomes are catalytic activity and selectivities, surface composition, and mechanistic insight into the occurrence of individual elementary processes in the reaction network.
Item Type:  Article 

Uncontrolled Keywords:  Lattice kinetic Monte Carlo; Microkinetic modeling; Firstprinciples multiscale modeling; Heterogeneous catalysis; Graphical user interface; Python; Fortran90; Open source 
Subjects:  Mathematical and Computer Sciences > Mathematics > Applied Mathematics 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics > Geophysical Fluid Dynamics Group 
ID Code:  2031 
Deposited By:  Ulrike Eickers 
Deposited On:  17 Feb 2017 11:21 
Last Modified:  03 Mar 2017 14:42 
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