Archimedean Tessellation Found by the Variation of Building Blocks’ and Linkers’ Geometry: In Silico Investigations,The Journal of Physical Chemistry C

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Archimedean Tessellation Found by the Variation of Building Blocks’ and Linkers’ Geometry: In Silico Investigations
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-08-20 , DOI: 10.1021/acs.jpcc.0c05137
Łukasz Baran ₁ , Wojciech Rżysko ₁ , Sebastian Szajnar ₁

Affiliation

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.

中文翻译：

通过积木和链接器的几何形状变化发现的阿基米德镶嵌细分：计算机研究

我们使用分子动力学模拟来研究多价分子在单组分系统中以及在各种成分的二元混合物中的行为。在这项研究中，我们发现，根据分子和接头的几何形状，我们可以控制孔径并观察新型有序结构的形成。我们发现，在五价分子和线性接头的混合物中，已经形成了阿基米德平铺，而在单组分系统中却不是这种情况。我们得出的结论是，对于这种情况，连接子的移动性是驱动力。有序网络已通过有序参数进行了表征，例如理论上评估的衍射图或键向有序的有序参数。而且，在一种情况下，已经利用了对空隙布置的检查。

更新日期：2020-09-18

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