1.5.1. Percolation Calculation

  1. 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.
  2. Operational Process

    Create a computing task following the steps below

    computational_workflow

    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

  3. 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

  4. 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