Simulated evaporation and scattering
- Last Updated: Tuesday, 20 June 2017 07:25
Here an archive containing the necessary files to run a P3HT:PCBM evaporation (solvent is chlorobenzene) and to produce simulated scattering curves as described in:
R. Alessandri, J. J. Uusitalo, A. H. de Vries, R. W. A. Havenith, and S. J. Marrink. Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations. JACS, 2017, 139, 3697-3705. open access
Please check the README files in the respective folders for an explanation on how to submit an evaporation and how to produce the scattering curves from the morphologies.
Here you can find atomistic force fields.