Simulated evaporation and scattering
Last Updated: Tuesday, 14 November 2017 08:59
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.
For another example, here an archive containing the necessary files to run a PTEG-1:N-DMBI evaporations (the solvent is now chloroform) as described in:
L. Qiu, J. Liu, R. Alessandri, X. Qiu, M. Koopmans, R.W.A. Havenith, S.J. Marrink, R.C. Chiechi, L.J.A. Koster, J.C. Hummelen. Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics. Journal of Material Chemistry A, 5:21234-2124, 2017. online
Please check the README file. Atomistic force fields are available from both the Supporting Information and on figshare.