Application of a coarse-grained model for the design of complex supramolecular networks,Molecular Systems Design & Engineering

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Application of a coarse-grained model for the design of complex supramolecular networks
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2019-11-20 , DOI: 10.1039/c9me00122k
Ł. Baran _{1,

2,

3,

4,

5} , W. Rżysko _{1,

2,

3,

4,

5}

Affiliation

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.

中文翻译：

粗粒度模型在复杂超分子网络设计中的应用

我们引入了一个粗粒度模型，该模型使我们能够了解复杂化学化合物在固体表面上的自组装行为。已经表明，这种简化的方法可以用于各种分子结构，例如四位，V形和线性分子。而且，已经考虑了粒子间相互作用的不同方向以及相互作用区域的大小。通过这种方式，我们可以估计分子形状和粒子间相互作用方向对各种分子网络形成的影响。通过避免完整原子的表示和化学相互作用的复杂性，我们的粗粒度模型能够重现实验数据。由此得出结论，在研究过程中，分子的形状和分子之间的方向性相互作用是自组装现象的驱动力。我们认为，此处介绍的方法对于超分子网络的设计非常有帮助，并且可以为准备实验研究提供见识。

更新日期：2019-11-20

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