Our group has developed Zacros, a kinetic Monte Carlo software package written in Fortran 2003, for simulating molecular phenomena on catalytic surfaces. The tool 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 for the adlayer energetics, which can naturally capture:
- Steric exclusion effects for species that bind to more than one catalytic sites.
- Complex reaction patterns involving adsorbates in specific binding configurations and neighbouring patterns.
- Spatial correlations and ordering arising from adsorbate lateral interactions that involve many-body contributions.
- Changes in the activation energies of elementary events, influenced by the energetic interactions of reactants with neighbouring spectator species.
Zacros features an easy-to-learn keyword-based language for defining a KMC simulation, and can be run in “debugging” mode, thereby generating detailed output that can be used for efficient troubleshooting. The package comes with a manual, as well as exemplar input/output files. 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.
In addition, we have developed Zacros-post, a post-processing and visualisation tool for Zacros output. It can be run as a standalone graphical user interface; alternatively, its libraries can be imported in custom Python scripts. Both software applications, as well as more information can be obtained from the links below.
Download Zacros from XIP, the UCL Online Licensing Portal.
Visit the dedicated website of Zacros for more information about present and past contributors, ongoing and previous projects, documentation and tutorials.