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Application of the coarse-grained model for the design of complex supramolecular networks

Abstract

We introduce the coarse-grained model, which allows to understand the self-assembly behavior of complex chemical compounds on solid surfaces. It has been shown that such a simplified approach can be used for various molecular architectures, such as tetratopic, V-shape and linear molecules. Moreover, different direction of interparticle interactions, as well as the size of interaction zone has been taken into account. In such a way we can estimate the influence of the shape of the molecule and the direction of interparticle interactions for the formation of various molecular networks. By avoiding the full-atom representation and complexity of chemical interactions, our coarse-grained model is able to reproduce experimental data. It follows from this that the shape of the molecules and the directional interactions between them are the driving force for the self-assembly phenomena investigated in course of the study. In our opinion the method presented here can be very helpful for the design of supramolecular networks and can give insight for the preparation ofexperimental studies.

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Publication details

The article was received on 14 Sep 2019, accepted on 20 Nov 2019 and first published on 20 Nov 2019


Article type: Paper
DOI: 10.1039/C9ME00122K
Mol. Syst. Des. Eng., 2019, Accepted Manuscript

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    Application of the coarse-grained model for the design of complex supramolecular networks

    Ł. P. Baran and W. Rżysko, Mol. Syst. Des. Eng., 2019, Accepted Manuscript , DOI: 10.1039/C9ME00122K

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