{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Qu H"],"funding":["U.S. Department of Energy","United States Department of Commerce | National Institute of Standards and Technology","National Science Foundation"],"pagination":["310"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC7804426"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["12(1)"],"pubmed_abstract":["Molecular sieving may occur when two molecules compete for a nanopore. In nearly all known examples, the nanopore is larger than the molecule that selectively enters the pore. Here, we experimentally demonstrate the ability of single-wall carbon nanotubes with a van der Waals pore size of 0.42 nm to separate n-hexane from cyclohexane-despite the fact that both molecules have kinetic diameters larger than the rigid nanopore. This unexpected finding challenges our current understanding of nanopore selectivity and how molecules may enter a tight channel. Ab initio molecular dynamics simulations reveal that n-hexane molecules stretch by nearly 11.2% inside the nanotube pore. Although at a relatively low probability (28.5% overall), the stretched state of n-hexane does exist in the bulk solutio"],"journal":["Nature communications"],"pubmed_title":["Selective filling of n-hexane in a tight nanopore."],"pmcid":["PMC7804426"],"funding_grant_id":["DE-SC0019112","ACI-1238993"],"pubmed_authors":["Fagan J","Li Y","Rayabharam A","Wang P","Aluru NR","Qu H","Wang Y","Wu X"],"additional_accession":[]},"is_claimable":false,"name":"Selective filling of n-hexane in a tight nanopore.","description":"Molecular sieving may occur when two molecules compete for a nanopore. In nearly all known examples, the nanopore is larger than the molecule that selectively enters the pore. Here, we experimentally demonstrate the ability of single-wall carbon nanotubes with a van der Waals pore size of 0.42 nm to separate n-hexane from cyclohexane-despite the fact that both molecules have kinetic diameters larger than the rigid nanopore. This unexpected finding challenges our current understanding of nanopore selectivity and how molecules may enter a tight channel. Ab initio molecular dynamics simulations reveal that n-hexane molecules stretch by nearly 11.2% inside the nanotube pore. Although at a relatively low probability (28.5% overall), the stretched state of n-hexane does exist in the bulk solutio","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Jan","modification":"2025-05-31T23:34:55.209Z","creation":"2025-05-31T23:34:55.209Z"},"accession":"S-EPMC7804426","cross_references":{"pubmed":["33436629"],"doi":["10.1038/s41467-020-20587-1"]}}