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Issue 47, 2019
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MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials

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Abstract

We describe the development and implementation of a coarse grained (CG) modelling approach where complex organic molecules, and particularly the π-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 α-NPD are provided.

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

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Article information


Submitted
23 Jul 2019
Accepted
19 Oct 2019
First published
21 Nov 2019

This article is Open Access

Phys. Chem. Chem. Phys., 2019,21, 26195-26211
Article type
Paper

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

M. Ricci, O. M. Roscioni, L. Querciagrossa and C. Zannoni, Phys. Chem. Chem. Phys., 2019, 21, 26195
DOI: 10.1039/C9CP04120F

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