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)[image]

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

Ziff-Gulari-Barshad Model[image]

**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[image]

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

Ziff-Gulari-Barshad Model: Steady State Conditions[image]

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

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

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

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

**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[image]

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

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

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

Modeling Electrodeposition and Dendrite Growth[image]

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