Computationally Assisted Assessment of the Metal-Organic Framework/Polymer Compatibility in Composites Integrating a Rigid Polymer
AuthorsTavares, Sergio Rodrigues
Ramsahye, Naseem Ahmed
KAUST DepartmentAdvanced Membranes and Porous Materials Research Center
Chemical Science Program
Functional Materials Design, Discovery and Development (FMD3)
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/656609
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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.
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
SponsorsThe 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).
JournalAdvanced Theory and Simulations