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This bundle of shell and python scripts calculates the interfacial energy and work of adhesion from DL_POLY simulations.

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MeganStalker/Interfacial_Energetics_DL_POLY

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Interfacial_Energetics_DL_POLY

This bundle of shell and python scripts determines the interfacial energy and work of adhesion (in Jm-2) for a given system from DL_POLY simulations.

1. 1gocoavint.sh

  • Goes through each folder and extracts the relevant data
  • Calls the relevant scripts
  • Tidies up the workspace

2. 2extract.sh

  • Extracts the necessary data from the relevant DL_POLY input (CONFIG, CONTROL) and output files (SOLVAT, OUTPUT)
  • Appends the data to the cou_energies.out, vdw_energies.out, timestep.out, ratios.out, configenergies.out and volume.out output files
  • Calls the remaining scripts (3work.py, 4blockcoav.py and 5normalise.py)

3. 3work.py

  • Calculates the instantaneous work of adhesion (in kcal mol-1) by combining the Coulombic and Van der waals energy
  • Appends the instantaneous work of adhesion to the work_adhesion_data.out output file

4. 4blockcoav.py

  • Determines whether the instantaneous work of adhesion and configurational energy have converged using dlmontepython.
  • The point of convergence and the correlation function is used to calculate the work of adhesion data and to estimate the interfacial energy

5. 5normalise.py

  • Calculates the average work of adhesion and estimates the interfacial energy per unit area (kcal mol-1 Å-2)
  • Calculates the associated standard error for the average work of adhesion and interfacial energy per unit area (kcal mol-1 Å-2)

6. 6calcint.py

  • Estimates the average cellulose-cellulose, cellulose-vacuum, cellulose-water, water-vacuum, water-water system energies (J m-2) as well as the corresponding uncertainties and appends to the relevant output files
  • Calculates the average cellulose-water work of adhesion (J m-2) and estimates the average cellulose-vacuum, cellulose-water and water-vacuum interfacial energies (J m-2) as well as the corresponding uncertainties and appends to the relevant output files

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This bundle of shell and python scripts calculates the interfacial energy and work of adhesion from DL_POLY simulations.

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