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Issue 3, 2019
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Designing molecular building blocks for the self-assembly of complex porous networks

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Abstract

The creation of molecular or colloidal building blocks which can self-assemble into complex, ordered porous structures has been long sought-after, and so are the guiding principles behind this creation. The pursuit of this goal has led to the creation of novel classes of materials like metal organic frameworks (MOFs) and covalent organic frameworks (COFs). In theory, a tremendous number of structures can be formed by these materials due to the variety of geometries available to their building blocks. However, most realized crystal structures tend to be simple or homoporous and typically assemble from building blocks with high degrees of symmetry. Building blocks with low degrees of symmetry suitable for assembly into the more complex structures tend to assemble into polymorphous or disordered structures instead. In this work, we use Monte Carlo simulations of patchy vertex-like building blocks to show how the addition of chemical specificity via orthogonally reacting functional sites can allow vertex-like building blocks with even asymmetric geometries to self-assemble into ordered crystallites of various complex structures. In addition to demonstrating the utility of such a strategy in creating ordered, heteroporous structures, we also demonstrate that it can be used as a means for tuning specific features of the crystal structure, accomplishing such aims as the control of relative pore sizes. We also discuss heuristics for properly designing molecules so that they can assemble into target structures.

Graphical abstract: Designing molecular building blocks for the self-assembly of complex porous networks

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Article information


Submitted
10 Jan 2019
Accepted
19 Mar 2019
First published
19 Mar 2019

Mol. Syst. Des. Eng., 2019,4, 644-653
Article type
Paper
Author version available

Designing molecular building blocks for the self-assembly of complex porous networks

T. A. Maula, H. W. Hatch, V. K. Shen, S. Rangarajan and J. Mittal, Mol. Syst. Des. Eng., 2019, 4, 644
DOI: 10.1039/C9ME00006B

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