Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Park, Seongjin | ko |
dc.contributor.author | Lansac, Yves | ko |
dc.contributor.author | Jang, Yun Hee | ko |
dc.date.accessioned | 2018-07-16T09:23:51Z | - |
dc.date.available | 2018-07-16T09:23:51Z | - |
dc.date.created | 2018-07-16 | - |
dc.date.issued | 2018-06 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics, v.20, no.24, pp.16463 - 16468 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11750/9001 | - |
dc.description.abstract | A polymeric network of 1-(4-tritylphenyl)urea (TPU) built via layer-by-layer cross-linking polymerization has been proposed to be an excellent mesh equipped with single-molecule-thick pores (i.e., cyclic poly-TPU rings), which can sieve glucose (∼0.7 nm) out of its mixture with urea for hemodialysis applications. Monte Carlo search for the lowest-energy conformation of various sizes of poly-TPU rings unravels the origin of narrow pore size distribution, which is around the sizes of dimer and trimer rings (0.3-0.8 nm). Flexible rings larger than the dimer and trimer rings, in particular tetramer rings, prefer a twisted conformation in the shape of the infinity symbol (∞, which looks like two dimer rings joined together) locked by a hydrogen bond between diphenylurea linker groups facing each other. Translocation energy profiles across these TPU rings reveal their urea-versus-glucose sieving mechanism: glucose is either too large (to enter dimers and twisted tetramers) or too perfectly fit (to exit trimers), leaving only a dimer-sized free space in the ring, whereas smaller-sized urea and water pass through these effective dimer-sized rings (bare dimers, twisted tetramers, and glucose-filled trimers) without encountering a substantial energy barrier or trap. © the Owner Societies 2018. | - |
dc.language | English | - |
dc.publisher | Royal Society of Chemistry | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | NANOPOROUS GRAPHENE | - |
dc.subject | TRANSPORT MECHANISMS | - |
dc.subject | FORCE-FIELD | - |
dc.subject | MONTE-CARLO | - |
dc.subject | SIMULATION | - |
dc.subject | NANOTUBES | - |
dc.subject | DIFFUSION | - |
dc.subject | DYNAMICS | - |
dc.subject | WATER | - |
dc.title | Sub-nanometer pore formation in single-molecule-thick polyurea molecular-sieving membrane: a computational study | - |
dc.type | Article | - |
dc.identifier.doi | 10.1039/c8cp01580e | - |
dc.identifier.wosid | 000436032900016 | - |
dc.identifier.scopusid | 2-s2.0-85049014390 | - |
dc.type.local | Article(Overseas) | - |
dc.type.rims | ART | - |
dc.description.journalClass | 1 | - |
dc.contributor.nonIdAuthor | Park, Seongjin | - |
dc.contributor.nonIdAuthor | Lansac, Yves | - |
dc.identifier.citationVolume | 20 | - |
dc.identifier.citationNumber | 24 | - |
dc.identifier.citationStartPage | 16463 | - |
dc.identifier.citationEndPage | 16468 | - |
dc.identifier.citationTitle | Physical Chemistry Chemical Physics | - |
dc.type.journalArticle | Article | - |
dc.description.isOpenAccess | N | - |
dc.contributor.affiliatedAuthor | Jang, Yun Hee | - |
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