Why are fluid densities so low in carbon nanotubes?
The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results describing the lengthscales associated with the layering observe...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Institute of Physics (AIP)
2017
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| Online Access: | http://hdl.handle.net/1721.1/107891 https://orcid.org/0000-0002-1670-2264 |
| _version_ | 1826193876774289408 |
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| author | Wang, Gerald Jonathan Hadjiconstantinou, Nicolas |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Wang, Gerald Jonathan Hadjiconstantinou, Nicolas |
| author_sort | Wang, Gerald Jonathan |
| collection | MIT |
| description | The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results describing the lengthscales associated with the layering observed at the interface of a Lennard-Jones fluid and a CNT. We also show that this approach can be extended to describe the multiple-ring structure observed in larger CNTs. When combined with molecular simulation results for the fluid density in the first two rings, this approach allows us to derive a closed-form prediction for the overall equilibrium fluid density as a function of CNT radius that is in excellent agreement with molecular dynamics simulations. We also show how aspects of this theory can be extended to describe some features of water confinement within CNTs and find good agreement with results from the literature. |
| first_indexed | 2024-09-23T09:46:43Z |
| format | Article |
| id | mit-1721.1/107891 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T09:46:43Z |
| publishDate | 2017 |
| publisher | American Institute of Physics (AIP) |
| record_format | dspace |
| spelling | mit-1721.1/1078912022-09-26T13:41:13Z Why are fluid densities so low in carbon nanotubes? Wang, Gerald Jonathan Hadjiconstantinou, Nicolas Massachusetts Institute of Technology. Department of Mechanical Engineering Wang, Gerald Jonathan Hadjiconstantinou, Nicolas The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results describing the lengthscales associated with the layering observed at the interface of a Lennard-Jones fluid and a CNT. We also show that this approach can be extended to describe the multiple-ring structure observed in larger CNTs. When combined with molecular simulation results for the fluid density in the first two rings, this approach allows us to derive a closed-form prediction for the overall equilibrium fluid density as a function of CNT radius that is in excellent agreement with molecular dynamics simulations. We also show how aspects of this theory can be extended to describe some features of water confinement within CNTs and find good agreement with results from the literature. Aramco Services Company United States. Dept. of Energy. Computational Science Graduate Fellowship Program (Grant DE-FG02-97ER25308) 2017-04-05T20:56:16Z 2017-04-05T20:56:16Z 2015-05 2015-04 Article http://purl.org/eprint/type/JournalArticle 1070-6631 1089-7666 http://hdl.handle.net/1721.1/107891 Wang, Gerald J., and Nicolas G. Hadjiconstantinou. “Why Are Fluid Densities so Low in Carbon Nanotubes?” Physics of Fluids 27.5 (2015): 052006. © 2015 AIP Publishing LLC https://orcid.org/0000-0002-1670-2264 en_US http://dx.doi.org/10.1063/1.4921140 Physics of Fluids Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Institute of Physics (AIP) MIT Web Domain |
| spellingShingle | Wang, Gerald Jonathan Hadjiconstantinou, Nicolas Why are fluid densities so low in carbon nanotubes? |
| title | Why are fluid densities so low in carbon nanotubes? |
| title_full | Why are fluid densities so low in carbon nanotubes? |
| title_fullStr | Why are fluid densities so low in carbon nanotubes? |
| title_full_unstemmed | Why are fluid densities so low in carbon nanotubes? |
| title_short | Why are fluid densities so low in carbon nanotubes? |
| title_sort | why are fluid densities so low in carbon nanotubes |
| url | http://hdl.handle.net/1721.1/107891 https://orcid.org/0000-0002-1670-2264 |
| work_keys_str_mv | AT wanggeraldjonathan whyarefluiddensitiessolowincarbonnanotubes AT hadjiconstantinounicolas whyarefluiddensitiessolowincarbonnanotubes |