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This set of files and directories contains the code used to generate configurations of HE grain with polymers coated.
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README.md

What is this?

This set of files and directories is part of Polymer Bonded Explosives LAMMPS Data File Generator (PBXGen) and contains the code used to generate configurations of HE grain with polymers coated. This code was written by Tongtong Shen (shen276@purdue.edu) at Purdue University, contributed by Dr. Lorena L Alzate Vargas under the guidance of Prof. Alejandro Strachan. Contributions from Dr. Chunyu Li, Brenden Hamilton and Michael Sakano are greatly acknowledged.

What are the contents of this distribution?

README ---- A brief overview of the distribution
code ---- Directory containing the source code
examples ---- Directory containing test examples
Generate_polymer.sh ---- Executive file

Using this code

For each example provided, copy the file to any location of your choice and cp the code directory and Generate_polymer.sh file.

Syntax:

./Generate_polymer.sh ifile

ifile = name of input file to read in
    (please refer to gen.in in examples directory for format)

Details in ifile:
  datafile = name of HE grain LAMMPS data file to read in
      (please refer to data.1.in and data.6.in in examples directory for format)
  potential_headfile = name of HE grain LAMMPS potential head file to read in
      (please refer to potential_head.mod in examples directory for format)
  potentialfile = name of HE grain LAMMPS potential file to read in
      (please refer to potential.mod in examples directory for format)
  zero or more keyword/arg pairs may be appended
  keyword = include or output or p_type or p_fra or nm or mctemp or parallel
    include arg = any extra files needed for the LAMMPS potential file (please refer to gen.in in examples directory for format)
    output arg = name of LAMMPS data file to output
    Default = polymer_{datafile}
    p_type arg = PS-ata or PS-iso or PS-syn or PE or PMMA-ata or PMMA-iso or PMMA-syn or PP-ata or PP-iso or PP-syn or POM or PTFE or PVC or custom
        (please contact Tongtong Shen shen276@purdue.edu for more information.)
      PS-ata = Polystyrene-atactic
      PS-iso = Polystyrene-isotactic
      PS-syn = Polystyrene-syndiotactic
      PE = Polyethylene
      PMMA-ata = Poly(methyl methacrylate)-atactic
      PMMA-iso = Poly(methyl methacrylate)-isotactic
      PMMA-syn = Poly(methyl methacrylate)-syndiotactic
      PP-ata = Polypropylene-atactic
      PP-iso = Polypropylene-isotactic
      PP-syn = Polypropylene-syndiotactic
      POM = Polyoxymethylene
      PTFE = Polytetrafluoroethylene
      PVC = Polyvinyl chloride
      custom = custom polymer type
        keyword = ifile
        ifile = name of input file to read in
            (please refer to gen_custom.in and sample_custom_polymer.txt in examples directory for format)
      Default = PS-ata
    p_fra value = molecular weight fraction of polymer coated
      Default = 0.05
    nm value = # of monomers per chain
      Default = 40
    mctemp value = Monte Carlo temperature
      Default = 600
    parallel arg = Running LAMMPS in parallel mode
      zero or more keyword/arg pairs may be appended
      keyword = np
        np value = # of processors request to run in parallel mode
            (This workflow will calculate recommenmded processors based on size of the polymers if this keyword is not used)

Contacts

If you have questions regarding this distribution or its use, please send an email to Tongtong Shen (shen276@purdue.edu).

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