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Updated: Mar 10, 2026
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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KinCat: Kinetic Monte Carlo Parallel Computations of Surface Kinetics in Heterogeneous Catalysis.
Craig Daniels1, Nathan V Roberts1, Kyungjoo Kim1
1Sandia National Laboratories, Albuquerque, New Mexico 87123, United States.
Journal of Chemical Theory and Computation
|March 9, 2026
Summary
We introduce KinCat, an open-source 2D Kinetic Monte Carlo (KMC) package for simulating surface kinetics in catalysis. KinCat offers efficient, scalable performance on various computing architectures, including GPUs.
Area of Science:
- Computational chemistry
- Materials science
- Chemical engineering
Background:
- Kinetic Monte Carlo (KMC) simulations are crucial for studying chemical and materials systems.
- These simulations require balancing atomic-level detail with diffusion and reaction timescales.
- Existing tools may lack efficiency or broad hardware compatibility for complex systems.
Purpose of the Study:
- To present KinCat, a new open-source 2D KMC package.
- To enable efficient lattice-KMC studies of surface kinetics in heterogeneous catalysis.
- To ensure compatibility with diverse shared-memory CPU/GPU/accelerator systems.
Main Methods:
- Developed KinCat using C++ and the Kokkos performance portability layer.
- Implemented a parallel domain-decomposition algorithm for large-scale simulations.
- Utilized CO oxidation on RuO2 as a model system to demonstrate performance.
Main Results:
- KinCat demonstrates efficient management of large lattice KMC simulations.
- Performance scaling was analyzed on both GPU and CPU architectures.
- The package is designed for high-throughput computational studies.
Conclusions:
- KinCat provides an efficient and scalable solution for 2D lattice-KMC simulations.
- Its design facilitates broad adoption across various computational hardware.
- The package supports advanced studies in surface kinetics and heterogeneous catalysis.
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