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

L Baran and W Rzysko, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 484-492 (2020).

DOI: 10.1039/c9me00122k

We introduce a coarse-grained model, which allows us 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 directions of interparticle interactions, as well as the size of the interaction zone have been taken into account. In such a way we can estimate the influence of the shape of the molecule and the direction of the interparticle interactions on 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 the 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 of experimental studies.

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