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

Literature Information

Publication Date 2019-11-21
DOI 10.1039/C9CP04120F
Impact Factor 3.676
Authors

Matteo Ricci, Otello Maria Roscioni, Lara Querciagrossa, Claudio Zannoni


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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