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Sub-nanometer pore formation in single-molecule-thick polyurea molecular-sieving membrane: a computational study
- Sub-nanometer pore formation in single-molecule-thick polyurea molecular-sieving membrane: a computational study
- Park, Seongjin; Lansac, Yves; Jang, Yun Hee
- DGIST Authors
- Jang, Yun Hee
- Issue Date
- Physical Chemistry Chemical Physics, 20(24), 16463-16468
- Article Type
- DENSITY-FUNCTIONAL THEORY; NANOPOROUS GRAPHENE; TRANSPORT MECHANISMS; FORCE-FIELD; MONTE-CARLO; SIMULATION; NANOTUBES; DIFFUSION; DYNAMICS; WATER
- 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.
- Royal Society of Chemistry
- Related Researcher
Jang, Yun Hee
CMMM Lab(Curious Minds Molecular Modeling Laboratory)
Multiscale molecular modeling (quantum mechanics calculation; molecular dynamics simulation) : Supercomputer-assisted molecular-level understanding of materials and their chemistry; which leads to rational design of high-performance organic-inorganic-hybrid materials for clean and renewable energy as well as low-energy-consumption electronic devices
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- Department of Energy Science and EngineeringCMMM Lab(Curious Minds Molecular Modeling Laboratory)1. Journal Articles
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