Sample_Inputs

Palladium Nanocluster Lattice Kinetic Monte Carlo Simulation Sample Inputs

These folders contain sample Zacros simulation inputs and simple graphics produced from outputs for Pd nanocluster formation simulations.

Adsorption_only:

• Preset cluster of Pd5_3d including only CO adsorption and desorption events.

Pd_only:

• Simulations of Pd as both scattered single atoms and Pd4_3d clusters on a lattice without CO pressure.

PdCO:

• Simulations of Pd as both scattered single atoms and Pd4_3d clusters on a lattice with CO pressure.

Included Files:

Inputs:

• energetics_input - energy interactions between static molecules
• lattice_input - size and sites of unit cell
• mechanism_input - how molecules can move
• simulation_input - simulation conditions, including temperature, pressure, data collection, and end conditions
• state_input - initial positioning of molecules

Graphics:

• lattice_frames_3D - series of snapshots of lattice state
• elem_step_freqs - counts of how many times each event occured
• gas_spec_vs_time - change in gas species throughout simulation
• lattice - empty lattice, shows unit cell locations
• surf_spec_vs_time - shows change in surface species throughout simulation

While the names of simulation folders reflect their conditions, additional information is provided in the accompanying README.