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