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Structure-Property Relationships in Amorphous Microporous Polymers

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dc.contributor.author Bonakala, Satyanarayana
dc.contributor.author Balasubramanian, Sundaram
dc.date.accessioned 2017-01-24T06:23:00Z
dc.date.available 2017-01-24T06:23:00Z
dc.date.issued 2016
dc.identifier.citation Bonakala, S.; Balasubramanian, S., Structure-Property Relationships in Amorphous Microporous Polymers. Journal of Physical Chemistry B 2016, 120 (3), 557-565 http://dx.doi.org/10.1021/acs.jpcb.5b08842 en_US
dc.identifier.citation Journal of Physical Chemistry B en_US
dc.identifier.citation 120 en_US
dc.identifier.citation 3 en_US
dc.identifier.issn 1520-6106
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2120
dc.description Open Access (Accepted Manuscript) en_US
dc.description.abstract Structural models and physical properties of several amorphous microporous polymers (AMPs) have been investigated using molecular dynamics simulations in an all-atom framework. The modeled structures of AMPs are quantitatively consistent with experimental observations. A linear relationship between the accessible surface area,(ASA) and, mass density of AMPS has been established. In the AMP-network constituted by planar nodes, near-neighbor nodes are oriented :parallel to each other. The microporous structural models are further validated by the calculation of CO2 and N-2 adsorption isotherms at 298 and 77 respectively, obtained through Grand Canonical Monte Carlo, (GCMC) simulations. The isotherms and isosteric heat of adsorption computed within a force field approach are able to well reproduce the experimental results. The nature of interactions between the functional groups of the AMPs framework and CO2 have been identified. An excellent CO2 uptake with high heat of adsorption has been observed in AMPS containing nitrogen-rich building blocks. en_US
dc.description.uri http://dx.doi.org/10.1021/acs.jpcb.5b08842 en_US
dc.language.iso English en_US
dc.publisher American Chemical Society en_US
dc.rights @American Chemical Society, 2016 en_US
dc.subject Chemistry en_US
dc.subject Covalent-Organic Frameworks en_US
dc.subject Efficient Co2 Capture en_US
dc.subject Benzimidazole-Linked Polymers en_US
dc.subject Hydrogen Storage Materials en_US
dc.subject High-Surface-Area en_US
dc.subject Carbon-Dioxide en_US
dc.subject Intrinsic Microporosity en_US
dc.subject Gas-Adsorption en_US
dc.subject Hypercrosslinked Polymers en_US
dc.subject Nanoporous Polymers en_US
dc.title Structure-Property Relationships in Amorphous Microporous Polymers en_US
dc.type Article en_US


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