1.5.1. Percolation Calculation
Introduction
The Percolation program simulates percolation within the percolation network inside the unit cell by analyzing different site concentrations to determine whether the network percolates and to identify the conductive paths between sites at various concentrations.Operational Process
Create a computing task following the steps below
Fig. 1.18 computational_workflow
step 1. Create a new task: Enter the name and description of the computing task on the corresponding page, click the “OK” button to complete the creation of the computing task; click the “Cancel” button to clear the input content
step 2. Upload files: Follow the instructions on the corresponding page to upload computing input files.
Attention:Please make sure to name computing input files in English!
If you need to upload multiple computation input files, please compress them into a zip file and upload the zip file.
step 3. Set computation parameters: Set computation parameters according to the prompts on the corresponding page.
step 4. Set runtime parameters: Currently, no need to set runtime parameters, keep the input box at default settings.
step 5. Save computation task: Complete the creation of the computation task and add it to the computation project. On the redirected page, you can choose
Continue adding computation tasks: Add a new computation task
View Project: View details of the current pending computational project
Parameter description
- Input file
You can upload a single cif structure file (with valence information) or pack multiple cif structure files (up to 50) into a zip format compression package for upload.
A .txt structure file containing the connectivity of the percolation network within a single unit cell. Example file
The file format example is as follows:
2 1,2,-1,0,0,3,1 1,2,0,0,0,3,1 1,1,0,-1,0,3,1 1,1,0,1,0,3,1 1,1,0,0,-1,3,1 1,1,0,0,1,3,1 2,1,0,0,0,3,2 2,1,1,0,0,3,2 2,2,0,1,0,3,2 2,2,0,-1,0,3,2 2,2,0,0,1,3,2 2,2,0,0,-1,3,2
The first line’s ‘2’ represents the number of sites within a cell, and each subsequent line represents the site type and the edges it connects to. For example, 1,2,-1,0,0,3,1:
1,2,-1,0,0,3,1: Site ID
1, 2,-1,0,0,3,1: Adjacent site ID for site 1 (indicating site 1 is adjacent to site 2)
1,2, -1,0,0,3,1: Periodic displacement vector of the adjacent site’s cell
1,2,-1,0,0, 3,1: Blockage control, 0-blocked, 1-conductive, 3-randomly assigned 1 or 0
1,2,-1,0,0,3, 1: Site type, allowing 1 or 2
- Calculation Parameters:
Parameter name
Parameter type
Description
X-axis Cell Expansion Scale
Integer(int)
Controlling the cell expansion size along the X-axis
Y-axis Cell Expansion Scale
Integer(int)
Controlling the cell expansion size along the Y-axis
Z-axis Cell Expansion Scale
Integer(int)
Controlling the cell expansion size along the Z-axis
Starting Concentration of Type-1 Sites
Float(float)
Determining the starting concentration of type-1 sites
Ending Concentration of Type-1 Sites
Float(float)
Determining the ending concentration of type-1 sites
Concentration Step of Type-1 Sites
Float(float)
Controlling the concentration variation of type-1 sites
Starting Concentration of Type-2 Sites
Float(float)
Determining the starting concentration of type-2 sites
Ending Concentration of Type-2 Sites
Float(float)
Controlling the concentration variation of type-2 sites
Concentration Step of Type-2 Sites
Float(float)
Controlling the ending concentration of type-2 sites
Number of Simulations
Integer(int)
Indicating the number of percolation simulations
Cooperation Flag
——
Whether to consider cooperation
- Running Parameters:
Currently no need to set, keep the default settings.
Parameter name
Parameter type
Description
Number of Core
Positive integer (int)
Number of computating threads, default is 8
Computational Result Files
Output data files are named by simulation run, type-1 concentration, and type-2 concentration.
- Considering Cooperation:
.occ file indicates site occupancy, 1: occupied, 0: unoccupied
.net file represents site connectivity, e.g., 1 2 3 indicates site 1 is connected to sites 2 and 3
.bdy represents boundary correspondence
- Without Considering Cooperation:
.occ file indicates site occupancy, 1: occupied, 0: unoccupied
.csv file indicates percolation state under different concentrations in each simulation, 1: percolates, 0: does not percolate