Zacros 4.0 (30 day commercial evaluation)
Zacros 4.0 is a Kinetic Monte Carlo (KMC) software package written in Fortran 2003, for performing non-equilibrium statistical mechanical calculations on lattice systems
Product Specification
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.
Description
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 3.0, 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.
As of version 4.0, Zacros implements advanced subgraph isomorphism algorithms (VF2, RI) that speed up calculations involving cluster expansions with complex or long-range patterns. Moreover, it features dynamic arrays that grow as-needed during the KMC simulation, new KMC state containers for the Time-Warp algorithm (optimized linked list and variable-element linked list compatible with dynamic arrays), and additional options for pseudo-random number generators (ACORN, xoshiro256**).
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.
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swap_vertical_circlemode_editAuthors (1)Dr Michail Stamatakis
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swap_vertical_circlelibrary_booksReferences (7)
- Jens Nielsen, Mayeul d’Avezac, James Hetherington, and Michail Stamatakis (2013), Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions, The Journal of Chemical Physics, 139(22), 224706
- Srikanth Ravipati, Mayeul d’Avezac, Jens Nielsen, James Hetherington, and Michail Stamatakis (2020), A Caching Scheme To Accelerate Kinetic Monte Carlo Simulations of Catalytic Reactions, The Journal of Physical Chemistry A, 124(35), 7140–7154
- Giannis D Savva. Michail Stamatakis (2020), Comparison of Queueing Data-Structures for Kinetic Monte Carlo Simulations of Heterogeneous Catalysts, The Journal of Physical Chemistry A, 124(38), 7843-7856
- Srikanth Ravipati, Giannis D. Savva, Ilektra-Athanasia, Christidi, Roland Guichard, Jens Nielsen, Romain Réocreux, Michail Stamatakis (2022), Coupling the time-warp algorithm with the graph-theoretical kinetic Monte Carlo framework for distributed simulations of heterogeneous catalysts, Computer Physics Communications, 270, 108148
- Giannis D. Savva, Raz L. Benson, Ilektra-Athanasia Christidi and Michail Stamatakis (2023), Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 381, 2250
- Giannis D. Savva, Raz L. Benson, Ilektra A. Christidi and Michail Stamatakis (2023), Large-scale benchmarks of the time-warp/graph-theoretical kinetic Monte Carlo approach for distributed on-lattice simulations of catalytic kinetics, Physical Chemistry Chemical Physics, 25, 5468-5478
- Raz L. Benson, Sai Sharath Yadavalli and Michail Stamatakis (2023), Speeding up the Detection of Adsorbate Lateral Interactions in Graph-Theoretical Kinetic Monte Carlo Simulations, The Journal of Physical Chemistry A, 127, 10307-10319
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swap_vertical_circlecloud_downloadSupporting documents (1)Product brochureZacros 4.0 (30 day commercial evaluation).pdfAdditional files may be available once you've completed the transaction for this product. If you've already done so, please log into your account and visit My account / Downloads section to view them.