Zacros 3.01 is a Kinetic Monte Carlo (KMC) software package written in Fortran 2003, for performing non-equilibrium statistical mechanical calculations on lattice systems
Zacros is an advanced kinetic Monte Carlo (KMC) software application written in Fortran 2003, for simulating the kinetics of molecular phenomena, such as adsorption and catalytic reactions, on surfaces.
The software enables the first-principles prediction of catalytic performance metrics, such as activity and selectivity, as well as other experimental observables, such as the structure of adlayer phases or temperature desorption spectra. It employs the Graph-Theoretical KMC methodology, coupled with cluster expansion Hamiltonians and Brønsted-Evans-Polanyi relations for the adlayer energetics. This integrated implementation can naturally capture:
- steric exclusion effects for species that bind in more than one catalytic sites,
- complex reaction steps involving adsorbates in specific binding configurations and neighbouring patterns,
- spatial correlations and ordering arising from adsorbate lateral interactions that may involve many-body contributions,
- coverage effects, namely the dependence of the activation energy of an elementary event on the presence of spectators in the neighbourhood of this event.
As of version 3.01 Zacros incorporates an MPI implementation of the Time-Warp algorithm for distributed (and exact) KMC simulations, making it possible to harness the computational power of massively parallel computing architectures.
Add-on: Zacros-post GUI
Zacros-post is a post-processing and visualisation tool for kinetic Monte Carlo (KMC) software Zacros and has a separate licensing page available at: https://xip.uclb.com/product/zacros-post
It can visualise KMC simulation results and generate high-quality plots (to be used in publications) for the lattice structure, adsorbate configurations, reaction statistics and gas/surface species numbers.
- Jens Nielsen, Mayeul d’Avezac, James Hetherington, and Michail Stamatakis , Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions
- Srikanth Ravipati, Mayeul d’Avezac, Jens Nielsen, James Hetherington, and Michail Stamatakis , A Caching Scheme To Accelerate Kinetic Monte Carlo Simulations of Catalytic Reactions
- Giannis D Savva. Michail Stamatakis , Comparison of Queueing Data-Structures for Kinetic Monte Carlo Simulations of Heterogeneous Catalysts
- Srikanth Ravipati, Giannis D. Savva, Ilektra-Athanasia, Christidi, Roland Guichard, Jens Nielsen, Romain Réocreux, Michail Stamatakis , Coupling the time-warp algorithm with the graph-theoretical kinetic Monte Carlo framework for distributed simulations of heterogeneous catalysts
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