Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/114560
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dc.titleGas permeation and separation in functionalized polymers of intrinsic microporosity: A combination of molecular simulations and ab initio calculations
dc.contributor.authorFang, W.
dc.contributor.authorZhang, L.
dc.contributor.authorJiang, J.
dc.date.accessioned2014-12-02T08:06:02Z
dc.date.available2014-12-02T08:06:02Z
dc.date.issued2011
dc.identifier.citationFang, W.,Zhang, L.,Jiang, J. (2011). Gas permeation and separation in functionalized polymers of intrinsic microporosity: A combination of molecular simulations and ab initio calculations. 11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings : -. ScholarBank@NUS Repository.
dc.identifier.isbn9780816910700
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/114560
dc.description.abstractWe combine molecular simulations and ab initio calculations to investigate the permeation and separation of CO 2/N 2 in polymers of intrinsic microporosity (PIMs) with different functional groups (cyano, trifluoromethyl, phenylsulfone, and carboxyl). A robust equilibration protocol is proposed to construct model membranes with predicted densities very close to experimental data. The fractional free volumes (FFVs) in PIM-1 (with cyano), TFMPS-PIM (with both trifluoromethyl and phenylsulfone), and CX-PIM (with carboxyl) are 45.2%, 42.1%, and 38.7%, respectively. Hydrogen bonding is observed to form among carboxyl groups and contributes to the lowest FFV in CX-PIM. From wide-angle X-ray diffractions, the estimated d-spacing distances agree well with available experimental results, and the chain-to-chain distance in CX-PIM is the shortest among the three membranes. Ab initio calculations reveal that the interaction energies between the functional groups and CO 2 decrease as carboxyl > phenylsulfone > cyano > trifluoromethyl; consistently, the simulated solubility coefficient of CO 2 is the largest in CX-PIM. The simulated diffusion coefficient decreases with reducing FFV and correlates well with FFV. While the sorption selectivity of CO 2/N 2 increases in the order of PIM-1 < TFMPS-PIM < CX-PIM, the diffusion selectivity remains nearly constant; consequently, the permselectivity follows the same hierarchy as the solubility selectivity. This computational study provides microscopic insight into the role of functional groups in gas permeation and suggests that strong CO 2-philic groups should be chosen to functionalize PIM membranes for high-efficiency CO 2/N 2 separation.
dc.sourceScopus
dc.typeConference Paper
dc.contributor.departmentCHEMICAL & BIOMOLECULAR ENGINEERING
dc.description.sourcetitle11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings
dc.description.page-
dc.identifier.isiutNOT_IN_WOS
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