Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under pressure of CO.
The simulations are run in the graph-theoretical KMC software Zacros. The inputs and outputs are processed using the Python package Zacros-Wrapper.
This repository contains sample input files, processed output files, and structure visualizations.
| Configuration Types | Number of Pd Atoms | Temperatures | Pressures |
|---|---|---|---|
| Single Pd | 8 | 300K, 700K | 0, 0.1 bar, 1 mbar |
| 20 | 300K | 0, 0.1 bar, 1 mbar | |
| 700K | 0, 0.1 bar | ||
| 32 | 300K | 0, 0.1 bar, 1 mbar | |
| 700K | 0 bar | ||
| Pd4_3d clusters | x2 | 300K, 700K | 0, 0.1 bar, 1 mbar |
| x6 | 300K, 700K | 0, 0.1 bar, 1 mbar | |
| x10 | 300K | 0, 0.1 bar, 1 mbar | |
| 700K | 0 bar |
Sample_Inputs: Input files for Zacros simulations
Simulation_Result_Graphics: Graphics produced from outputs of Zacros simulations including
- Species count versus time profiles
- Animations of the structure evolution