Selective filling of n-hexane in a tight nanopore

Haoran Qu, Archith Rayabharam, Xiaojian Wu, Peng Wang, Yunfeng Li, Jeffrey Fagan, Narayana R. Aluru and YuHuang Wang ()
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Haoran Qu: University of Maryland
Archith Rayabharam: University of Illinois at Urbana-Champaign
Xiaojian Wu: University of Maryland
Peng Wang: University of Maryland
Yunfeng Li: University of Maryland
Jeffrey Fagan: National Institute of Standards and Technology
Narayana R. Aluru: University of Illinois at Urbana-Champaign
YuHuang Wang: University of Maryland

Nature Communications, 2021, vol. 12, issue 1, 1-8

Abstract: 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 solution, allowing the molecule to enter the tight pore even at room temperature. These insights open up opportunities to engineer nanopore selectivity based on the molecular degrees of freedom.

Date: 2021
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DOI: 10.1038/s41467-020-20587-1

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