Examples

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.

example_s1

example_s2

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.

example_i1

example_i2

Ziff-Gulari-Barshad model:
Phase Transitions

Ziff-Gulari-Barshad model:
Steady State Conditions

example_i3

example_i4

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.

example_a1

example_a2

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

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