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Issue 10, 2016
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Automated design of flexible linkers

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Abstract

This paper presents a method for the systematic and automated design of flexible organic linkers for construction of metal organic-frameworks (MOFs) in which flexibility, compliance, or other mechanically exotic properties originate at the linker level rather than from the framework kinematics. Our method couples a graph grammar method for systematically generating linker like molecules with molecular dynamics modeling of linkers’ mechanical response. Using this approach we have generated a candidate pool of >59 000 hypothetical linkers. We screen linker candidates according to their mechanical behaviors under large deformation, and extract fragments common to the most performant candidate materials. To demonstrate the general approach to MOF design we apply our system to designing linkers for pressure switching MOFs—MOFs that undergo reversible structural collapse after a stress threshold is exceeded.

Graphical abstract: Automated design of flexible linkers

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Supplementary files

Article information


Submitted
08 Sep 2015
Accepted
07 Dec 2015
First published
21 Dec 2015

Dalton Trans., 2016,45, 4338-4345
Article type
Paper
Author version available

Automated design of flexible linkers

C. Manion, R. Arlitt, M. I. Campbell, I. Tumer, R. Stone and P. A. Greaney, Dalton Trans., 2016, 45, 4338
DOI: 10.1039/C5DT03511B

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