Flow of long chain hydrocarbons through carbon nanotubes (CNTs)

Abstract The pressure-driven flow of long-chain hydrocarbons in nanosized pores is important in energy, environmental, biological, and pharmaceutical applications. This paper examines the flow of hexane, heptane, and decane in carbon nanotubes (CNTs) of pore diameters 1–8 nm using molecular dynamic...

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Autores principales:	Pranay Asai, Palash Panja, Raul Velasco, Milind Deo
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/4977516693704d95b7f72938d4795bd3
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spelling	oai:doaj.org-article:4977516693704d95b7f72938d4795bd32021-12-02T14:42:01ZFlow of long chain hydrocarbons through carbon nanotubes (CNTs)10.1038/s41598-021-90213-72045-2322https://doaj.org/article/4977516693704d95b7f72938d4795bd32021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-90213-7https://doaj.org/toc/2045-2322Abstract The pressure-driven flow of long-chain hydrocarbons in nanosized pores is important in energy, environmental, biological, and pharmaceutical applications. This paper examines the flow of hexane, heptane, and decane in carbon nanotubes (CNTs) of pore diameters 1–8 nm using molecular dynamic simulations. Enhancement of water flow in CNTs in comparison to rates predicted by continuum models has been well established in the literature. Our work was intended to observe if molecular dynamic simulations of hydrocarbon flow in CNTs produced similar enhancements. We used the OPLS-AA force field to simulate the hydrocarbons and the CNTs. Our simulations predicted the bulk densities of the hydrocarbons to be within 3% of the literature values. Molecular sizes and shapes of the hydrocarbon molecules compared to the pore size create interesting density patterns for smaller sized CNTs. We observed moderate flow enhancements for all the hydrocarbons (1–100) flowing through small-sized CNTs. For very small CNTs the larger hydrocarbons were forced to flow in a cork-screw fashion. As a result of this flow orientation, the larger molecules flowed as effectively (similar enhancements) as the smaller hydrocarbons.Pranay AsaiPalash PanjaRaul VelascoMilind DeoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Pranay Asai Palash Panja Raul Velasco Milind Deo Flow of long chain hydrocarbons through carbon nanotubes (CNTs)
description	Abstract The pressure-driven flow of long-chain hydrocarbons in nanosized pores is important in energy, environmental, biological, and pharmaceutical applications. This paper examines the flow of hexane, heptane, and decane in carbon nanotubes (CNTs) of pore diameters 1–8 nm using molecular dynamic simulations. Enhancement of water flow in CNTs in comparison to rates predicted by continuum models has been well established in the literature. Our work was intended to observe if molecular dynamic simulations of hydrocarbon flow in CNTs produced similar enhancements. We used the OPLS-AA force field to simulate the hydrocarbons and the CNTs. Our simulations predicted the bulk densities of the hydrocarbons to be within 3% of the literature values. Molecular sizes and shapes of the hydrocarbon molecules compared to the pore size create interesting density patterns for smaller sized CNTs. We observed moderate flow enhancements for all the hydrocarbons (1–100) flowing through small-sized CNTs. For very small CNTs the larger hydrocarbons were forced to flow in a cork-screw fashion. As a result of this flow orientation, the larger molecules flowed as effectively (similar enhancements) as the smaller hydrocarbons.
format	article
author	Pranay Asai Palash Panja Raul Velasco Milind Deo
author_facet	Pranay Asai Palash Panja Raul Velasco Milind Deo
author_sort	Pranay Asai
title	Flow of long chain hydrocarbons through carbon nanotubes (CNTs)
title_short	Flow of long chain hydrocarbons through carbon nanotubes (CNTs)
title_full	Flow of long chain hydrocarbons through carbon nanotubes (CNTs)
title_fullStr	Flow of long chain hydrocarbons through carbon nanotubes (CNTs)
title_full_unstemmed	Flow of long chain hydrocarbons through carbon nanotubes (CNTs)
title_sort	flow of long chain hydrocarbons through carbon nanotubes (cnts)
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/4977516693704d95b7f72938d4795bd3
work_keys_str_mv	AT pranayasai flowoflongchainhydrocarbonsthroughcarbonnanotubescnts AT palashpanja flowoflongchainhydrocarbonsthroughcarbonnanotubescnts AT raulvelasco flowoflongchainhydrocarbonsthroughcarbonnanotubescnts AT milinddeo flowoflongchainhydrocarbonsthroughcarbonnanotubescnts
_version_	1718389805823295488

Flow of long chain hydrocarbons through carbon nanotubes (CNTs)

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