MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials

M Ricci and OM Roscioni and L Querciagrossa and C Zannoni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 26195-26211 (2019).

DOI: 10.1039/c9cp04120f

We describe the development and implementation of a coarse grained (CG) modelling approach where complex organic molecules, and particularly the pi-conjugated ones often employed in organic electronics, are modelled in terms of connected sets of attractive-repulsive biaxial Gay-Berne ellipsoidal beads. The CG model is aimed at reproducing realistically large scale morphologies (e.g. up to 100 nm thick films) for the materials involved, while being able to generate, with a back-mapping procedure, atomistic coordinates suitable, with limited effort, to be applied for charge transport calculations. Detailed methodology and an application to the common hole transporter material alpha-NPD are provided.

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