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dc.contributor.authorTavares, Sergio Rodrigues
dc.contributor.authorRamsahye, Naseem Ahmed
dc.contributor.authorAdil, Karim
dc.contributor.authorEddaoudi, Mohamed
dc.contributor.authorMaurin, Guillaume
dc.contributor.authorSemino, Rocio
dc.date.accessioned2019-08-26T13:56:25Z
dc.date.available2019-08-26T13:56:25Z
dc.date.issued2019-08-16
dc.identifier.citationTavares, S. R., Ramsahye, N. A., Adil, K., Eddaoudi, M., Maurin, G., & Semino, R. (2019). Computationally Assisted Assessment of the Metal-Organic Framework/Polymer Compatibility in Composites Integrating a Rigid Polymer. Advanced Theory and Simulations, 1900116. doi:10.1002/adts.201900116
dc.identifier.doi10.1002/adts.201900116
dc.identifier.urihttp://hdl.handle.net/10754/656609
dc.description.abstractDensity functional theory (DFT) calculations and subsequent classical molecular dynamics (MD) simulations are combined to build and further characterize the interface structure of three binary metal-organic framework (MOF)/polymer composite materials made of ultra-small pore MOFs with distinct surface morphologies, namely, MIL-69, ftw-MOF-ABTC, and ftw-MOF-BPTC, and the 6-FDA-DAM polymer. It is found that the three composites exhibit percolated or independent microvoids of different degrees of interconnectivity, sizes, and positions at the MOF/polymer interface that contribute to decrease the polymer surface coverage, a signature of a relatively poor adhesion between the two components. The ftw-MOF-BPTC-based composite, however, shows a partial penetration of the polymer in the MOF first pore layer, hinting a slightly higher affinity between the MOF and the polymer. These results suggest that even when considering MOFs surfaces with drastically different morphologies, finding a highly compatible MOF/polymer pair for rigid polymers remains challenging.
dc.description.sponsorshipThe research leading to part of these results has received funding from the King Abdullah University of Science and Technology (KAUST) under Center Partnership Fund Program (CPF2910).
dc.publisherWiley
dc.relation.urlhttps://onlinelibrary.wiley.com/doi/abs/10.1002/adts.201900116
dc.rightsArchived with thanks to Advanced Theory and Simulations
dc.subjectatomistic models
dc.subjectmixed matrix membranes
dc.subjectMOF/polymer compatibility
dc.subjectMOF/polymer interfaces
dc.subjectmolecular dynamics
dc.titleComputationally Assisted Assessment of the Metal-Organic Framework/Polymer Compatibility in Composites Integrating a Rigid Polymer
dc.typeArticle
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Center
dc.contributor.departmentChemical Science Program
dc.contributor.departmentFunctional Materials Design, Discovery and Development (FMD3)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalAdvanced Theory and Simulations
dc.eprint.versionPost-print
dc.contributor.institutionInstitut Charles Gerhardt Montpellier UMR 5253 CNRSUniversité de Montpellier Place E. Bataillon 34095 Montpellier Cedex 05 France
kaust.personAdil, Karim
kaust.personEddaoudi, Mohamed


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