Archimedean Tessellation Found by the Variation of Building Blocks' and Linkers' Geometry: In Silico Investigations

L Baran and W Rzysko and S Szajnar, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20101-20108 (2020).

DOI: 10.1021/acs.jpcc.0c05137

We use molecular dynamics simulations to investigate the behavior of multivalent molecules in a single-component system and in binary mixtures in various compositions. In this study, we have found that, depending on the molecule's and the linkers' geometry, we can control the pore size and observe the formation of novel ordered structures. We have found that, in the mixture of a pentavalent molecule and linear linker, the Archimedean tiling has been formed, which has not been the case in the single-component system. We have concluded that, for this case, the mobility of the linker is the driving force. The ordered networks have been characterized by the order parameters, such as theoretically evaluated diffraction patterns or bond-orientational order parameter. Moreover, in one case, the inspection of the voids' arrangement has been utilized.

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