Jump to main content
Jump to site search

Issue 10, 2016
Previous Article Next Article

Automated design of flexible linkers

Author affiliations

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 08 Sep 2015, accepted on 07 Dec 2015 and first published on 21 Dec 2015


Article type: Paper
DOI: 10.1039/C5DT03511B
Author version
available:
Download author version (PDF)
Citation: Dalton Trans., 2016,45, 4338-4345
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements