Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation−π Interaction, and Confinement
Understanding ion solvation and transport under confinement is critical for a wide range of emerging technologies, including water desalination and energy storage. While molecular dynamics (MD) simulations have been widely used to study the behavior of confined ions, considerable deviations between...
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| Veröffentlicht in: | Journal of chemical theory and computation 2021-03, Vol.17 (3), p.1596-1605 |
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| creator | Aydin, Fikret Moradzadeh, Alireza Bilodeau, Camille L Lau, Edmond Y Schwegler, Eric Aluru, Narayana R Pham, Tuan Anh |
| description | Understanding ion solvation and transport under confinement is critical for a wide range of emerging technologies, including water desalination and energy storage. While molecular dynamics (MD) simulations have been widely used to study the behavior of confined ions, considerable deviations between simulation results depending on the specific treatment of intermolecular interactions remain. In the following, we present a systematic investigation of the structure and dynamics of two representative solutions, that is, KCl and LiCl, confined in narrow carbon nanotubes (CNTs) with a diameter of 1.1 and 1.5 nm, using a combination of first-principles and classical MD simulations. Our simulations show that the inclusion of both polarization and cation−π interactions is essential for the description of ion solvation under confinement, particularly for large ions with weak hydration energies. Beyond the variation in ion solvation, we find that cation−π interactions can significantly influence the transport properties of ions in CNTs, particularly for KCl, where our simulations point to a strong correlation between ion dehydration and diffusion. Our study highlights the complex interplay between nanoconfinement and specific intermolecular interactions that strongly control the solvation and transport properties of ions. |
| doi_str_mv | 10.1021/acs.jctc.0c00827 |
| format | Article |
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(LLNL), Livermore, CA (United States)</creatorcontrib><description>Understanding ion solvation and transport under confinement is critical for a wide range of emerging technologies, including water desalination and energy storage. While molecular dynamics (MD) simulations have been widely used to study the behavior of confined ions, considerable deviations between simulation results depending on the specific treatment of intermolecular interactions remain. In the following, we present a systematic investigation of the structure and dynamics of two representative solutions, that is, KCl and LiCl, confined in narrow carbon nanotubes (CNTs) with a diameter of 1.1 and 1.5 nm, using a combination of first-principles and classical MD simulations. Our simulations show that the inclusion of both polarization and cation−π interactions is essential for the description of ion solvation under confinement, particularly for large ions with weak hydration energies. Beyond the variation in ion solvation, we find that cation−π interactions can significantly influence the transport properties of ions in CNTs, particularly for KCl, where our simulations point to a strong correlation between ion dehydration and diffusion. Our study highlights the complex interplay between nanoconfinement and specific intermolecular interactions that strongly control the solvation and transport properties of ions.</description><identifier>ISSN: 1549-9618</identifier><identifier>EISSN: 1549-9626</identifier><identifier>DOI: 10.1021/acs.jctc.0c00827</identifier><identifier>PMID: 33625224</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Carbon nanotubes ; Cations ; classical and quantum mechanics ; Confinement ; Dehydration ; Desalination ; diffusion ; Dynamic structural analysis ; energy ; Energy storage ; First principles ; general physics ; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY ; ions ; materials science ; Molecular dynamics ; Molecular Mechanics ; nanoscience and nanotechnology ; New technology ; quantum confinement ; Simulation ; Solvation ; Transport properties</subject><ispartof>Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1596-1605</ispartof><rights>2021 American Chemical Society</rights><rights>Copyright American Chemical Society Mar 9, 2021</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a433t-ca3a723c78f5e353551aeedfd5a2958d875aee46ce01eed4d2520e074c2d023b3</citedby><cites>FETCH-LOGICAL-a433t-ca3a723c78f5e353551aeedfd5a2958d875aee46ce01eed4d2520e074c2d023b3</cites><orcidid>0000-0003-3237-8043 ; 0000-0003-3355-7086 ; 0000-0002-9622-7837 ; 0000-0003-0025-7263 ; 0000-0002-8358-5280 ; 0000000283585280 ; 0000000332378043 ; 0000000296227837 ; 0000000333557086 ; 0000000300257263</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00827$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/acs.jctc.0c00827$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>230,314,776,780,881,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33625224$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/servlets/purl/1798034$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Aydin, Fikret</creatorcontrib><creatorcontrib>Moradzadeh, Alireza</creatorcontrib><creatorcontrib>Bilodeau, Camille L</creatorcontrib><creatorcontrib>Lau, Edmond Y</creatorcontrib><creatorcontrib>Schwegler, Eric</creatorcontrib><creatorcontrib>Aluru, Narayana R</creatorcontrib><creatorcontrib>Pham, Tuan Anh</creatorcontrib><creatorcontrib>Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)</creatorcontrib><title>Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation−π Interaction, and Confinement</title><title>Journal of chemical theory and computation</title><addtitle>J. Chem. Theory Comput</addtitle><description>Understanding ion solvation and transport under confinement is critical for a wide range of emerging technologies, including water desalination and energy storage. While molecular dynamics (MD) simulations have been widely used to study the behavior of confined ions, considerable deviations between simulation results depending on the specific treatment of intermolecular interactions remain. In the following, we present a systematic investigation of the structure and dynamics of two representative solutions, that is, KCl and LiCl, confined in narrow carbon nanotubes (CNTs) with a diameter of 1.1 and 1.5 nm, using a combination of first-principles and classical MD simulations. Our simulations show that the inclusion of both polarization and cation−π interactions is essential for the description of ion solvation under confinement, particularly for large ions with weak hydration energies. Beyond the variation in ion solvation, we find that cation−π interactions can significantly influence the transport properties of ions in CNTs, particularly for KCl, where our simulations point to a strong correlation between ion dehydration and diffusion. 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| source | American Chemical Society Journals |
| subjects | Carbon nanotubes Cations classical and quantum mechanics Confinement Dehydration Desalination diffusion Dynamic structural analysis energy Energy storage First principles general physics INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY ions materials science Molecular dynamics Molecular Mechanics nanoscience and nanotechnology New technology quantum confinement Simulation Solvation Transport properties |
| title | Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation−π Interaction, and Confinement |
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