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KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations, to simulate the time evolution of systems of up to millions of particles in one, two or three dimensions. KMCLib is organized as a collection of Python frontend functions, classes and interfaces for performing efficient lattice KMC simulations, with all ...
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To model ionic transport, atomistic simulations, including molecular dynamics (MD) and kinetic Monte Carlo (kMC) have been developed and applied to shed light on intricate materials science and chemistry problems.
KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations, to simulate the time evolution of systems of up to millions of particles in one, two or three dimensions. KMCLib is organized as a collection of Python frontend functions, classes and interfaces for performing efficient lattice KMC simulations, with all ...
20 Δεκ 2022 · To model ionic transport, atomistic simulations, including molecular dynamics (MD) and kinetic Monte Carlo (kMC) have been developed and applied to shed light on intricate materials...
Kinetic Monte Carlo (kMC) is an essential tool in heterogeneous catalysis enabling the understanding of dominant reaction mechanisms and kinetic bottlenecks. Here we present MonteCoffee, which is a general-purpose object-oriented and programmable kMC application written in python. We outline
KMCLib provides an implementation of the kinetic Monte Carlo (KMC) method that solves the slow dynamics problem by utilizing the separation of time scales between fast vibrational motion and the slowly evolving rare-events dynamics. Only the latter is treated explicitly and the system is simulated as jumping between fully
The implementation of MonteCoffee, which is a general-purpose object-oriented and programmable kMC application written in python, is outlined and examples on how to perform simulations of reactions on surfaces and nanoparticles and how to simulate sorption isotherms in zeolites are provided.
