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 |