Please use this identifier to cite or link to this item: http://hdl.handle.net/2440/90860
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dc.contributor.authorEvans, J.en
dc.contributor.authorHuang, D.en
dc.contributor.authorHill, M.en
dc.contributor.authorSumby, C.en
dc.contributor.authorSholl, D.en
dc.contributor.authorThornton, A.en
dc.contributor.authorDoonan, C.en
dc.date.issued2015en
dc.identifier.citationJournal of Physical Chemistry C, 2015; 119(14):7746-7754en
dc.identifier.issn1932-7447en
dc.identifier.issn1932-7455en
dc.identifier.urihttp://hdl.handle.net/2440/90860-
dc.description.abstractPorous molecular solids are garnering increasing attention with examples of high surface areas and applications in molecular separations. Recently, amorphous networks of molecular cages have shown increased porosity with respect to their crystalline counterparts. However, the structures of amorphous materials cannot be precisely elucidated by X-ray diffraction techniques, thus molecular simulations are vital to understanding their pore structures and the origin of porosity. Here, we use GPU-accelerated molecular dynamics simulations as an efficient methodology to construct representative amorphous network structures. We employ Voronoi network analysis of amorphous networks of seven previously reported cage molecules to provide insight into structure–property relationships. Accordingly, we apply this understanding to delineate synthetic design features that give rise to highly porous analogues of chemically robust cages constructed from carbon–carbon bonds.en
dc.description.statementofresponsibilityJack D. Evans, David M. Huang, Matthew R. Hill, Christopher J. Sumby, David S. Sholl, Aaron W. Thornton, and Christian J. Doonanen
dc.language.isoenen
dc.publisherAmerican Chemical Societyen
dc.rights© 2015 American Chemical Societyen
dc.titleMolecular design of amorphous porous organic cages for enhanced gas storageen
dc.typeJournal articleen
dc.identifier.rmid0030027660en
dc.identifier.doi10.1021/jp512944ren
dc.relation.granthttp://purl.org/au-research/grants/arc/DP120103909en
dc.relation.granthttp://purl.org/au-research/grants/arc/FT100100400en
dc.identifier.pubid184241-
pubs.library.collectionChemistry and Physics publicationsen
pubs.library.teamDS05en
pubs.verification-statusVerifieden
pubs.publication-statusPublisheden
dc.identifier.orcidHuang, D. [0000-0003-2048-4500]en
dc.identifier.orcidSumby, C. [0000-0002-9713-9599]en
Appears in Collections:Chemistry and Physics publications

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