In this chapter we present example pyZacros scripts covering various applications.

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 the equivalent one in python. These examples often use short runtimes, making them perfect candidates for exploring, testing, and gaining experience before moving on to more complex configurations.



Water-gas shift reaction on Pt(111)

Ziff-Gulari-Barshad model

Intermediate examples

This section contains intermediate-level examples. The keywords used are fundamentally the same, but their chemistry or physics may be more complex. These examples may result in longer run times and require access to higher computational resources.



Ziff-Gulari-Barshad model:
Phase Transitions

Ziff-Gulari-Barshad model:
Steady State Conditions



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

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

Advanced examples

This section contains challenging examples often involving multiphysics throw specific coupling with external codes. Many of these examples represent industrial problems or show some state-of-the-art validation problems. .. Switching to Massively Parallel Processing (MPP) becomes recommended.



Poisoning of Pt(111) by CO:
From atomistic to mesoscopic

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