Examples¶

The following list of examples illustrates how to use pyZacros for running and analyzing kMC simulations.

Simple Examples¶

This section contains some simple tutorial examples to gain a basic understanding of the pyZacros classes. They are mainly focused on how to translate a typical Zacros input file to Python. These examples have short runtimes, making them perfect candidates for exploring, testing, and gaining experience before moving on to more complex systems.

Water-Gas Shift Reaction on Pt(111)

../_images/example_WaterGasShiftOnPt111_db522ccc.png

Keywords: Water-gas shift, Pt(111) surface, CO oxidation, surface catalysis

Ziff-Gulari-Barshad Model

Keywords: ZGB model, Nearest-neighbor reaction, Adsorption

Intermediate Examples¶

This section contains intermediate-level examples. The scripts have the same structure as the simple examples, but the chemistry / physics are more complex. These examples may result in longer run times and require access to higher computational resources.

Ziff-Gulari-Barshad Model: Phase Transitions

../_images/PhaseTransitions_28_0_82367042.png

Keywords: First-order transition, Continuous transition, CO poisoning, O poisoning

Ziff-Gulari-Barshad Model: Steady State Conditions

../_images/SteadyState_19_0_8fdf2ac0.png

Keywords: Stationary regime, Coverage plateau, Turnover frequency, Time averaging

Ziff-Gulari-Barshad Model: Phase Transitions under Steady State Conditions

../_images/PhaseTransitions-SteadyState_21_0_c7838670.png

Keywords: Steady-state transitions, ZacrosSteadyStateJob, Steady-state convergence

Langmuir-Hinshelwood Model: Acceleration by Automated Rescaling of the Rate Constants

../_images/CoveragesAndReactionRate_ViewResults_10_0_321cb909.png

Keywords: Rate-constant rescaling, Timescale separation, Accelerated kMC

Advanced Examples¶

This section contains more complicated scripting examples involving multiphysics by coupling pyZacros with external codes. These examples represent industrial problems and showcase state-of-the-art validation methods.

Poisoning of Pt(111) by CO: From Atomistic to Mesoscopic Modeling

../_images/example_CO%2BPt111-main_1bc9ca8c.png

Keywords: Site blocking, Deactivation, Atomistic energetics, Coarse-grained kinetics, Multiscale

Ziff-Gulari-Barshad Model: Phase Transitions and ML-based Surrogate Models

../_images/PhaseTransitions-ADP_improved_587b3c16.png

Keywords: Phase transitions, Machine learning surrogate, Training from kMC, Fast parameter scan, Data-driven kinetics

Modeling Electrodeposition and Dendrite Growth

../_images/example_Electrodeposition_1369cf4d.png

Keywords: electrodeposition, surface diffusion, electrochemical kinetics, Butler-Volmer, dendrite growth