Computational Design for Metal Organic Responsive Frameworks (MORFs) Public Deposited

http://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/fb494d69w

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  • Metal organic Frameworks (MOFs) that experience stimuli induced structural transformation could enable a whole new class of materials with remarkable properties. Photoactuating moieties in the structure could effect changes in the pore space or macroscale shape change enabling light driven gas separation and actuators. Here, we present a novel approach based on using graph grammars that makes the problem of discovering MOFs for specific applications amenable to powerful artificial intelligence tree search algorithms. We develop methods for rapidly evaluating MOFs for structural transitions. We will show how this approach may be used to computationally search for candidate MOFs that undergo reversible stimuli induced structural transformation.
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  • description.provenance : Submitted by Charles Manion (manionc@oregonstate.edu) on 2017-06-16T23:11:30ZNo. of bitstreams: 1ManionCharlesA2017.pdf: 17535861 bytes, checksum: ef5bfe81605fe382f61ec5e017bd3ff2 (MD5)
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  • description.provenance : Approved for entry into archive by Julie Kurtz(julie.kurtz@oregonstate.edu) on 2017-06-19T16:34:04Z (GMT) No. of bitstreams: 1ManionCharlesA2017.pdf: 17535861 bytes, checksum: ef5bfe81605fe382f61ec5e017bd3ff2 (MD5)

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