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Formation of spherical ice-shells inside carbon fullerenes
The structural and dynamic properties of encapsulated water inside fullerene cages, C 60 to C 320 , were investigated employing classical molecular dynamics simulations. We find that the confined water forms single to multiple concentric, spherical shells as the size of the fullerene increases. This...
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| Published in: | Physical chemistry chemical physics : PCCP 2017, Vol.19 (45), p.3726-3733 |
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| Main Authors: | , |
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| Language: | English |
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| cites | cdi_FETCH-LOGICAL-c390t-89baef7898120a33327f3899ad8ba72e6cc6a45e414e21510c646acb6b96d4f53 |
| container_end_page | 3733 |
| container_issue | 45 |
| container_start_page | 3726 |
| container_title | Physical chemistry chemical physics : PCCP |
| container_volume | 19 |
| creator | Tutchton, Roxanne M Wu, Zhigang |
| description | The structural and dynamic properties of encapsulated water inside fullerene cages, C
60
to C
320
, were investigated employing classical molecular dynamics simulations. We find that the confined water forms single to multiple concentric, spherical shells as the size of the fullerene increases. This is possible due to the reduced number of hydrogen bonds per water molecule in the nanoscale liquid as compared to bulk water, allowing the encapsulated H
2
O molecules to imitate the shape of the confining boundary. These water-cluster shells exhibit solid-like behavior at temperatures as high as 500 K. Our current findings complement the existing literature on water confined by sp
2
-hybridized nanocarbon structures including one dimensional nanotubes and two dimensional graphene sheets.
Water molecules confined inside fullerene cages form concentric shells, which are solid-like at room temperature. |
| doi_str_mv | 10.1039/c7cp05987f |
| format | article |
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60
to C
320
, were investigated employing classical molecular dynamics simulations. We find that the confined water forms single to multiple concentric, spherical shells as the size of the fullerene increases. This is possible due to the reduced number of hydrogen bonds per water molecule in the nanoscale liquid as compared to bulk water, allowing the encapsulated H
2
O molecules to imitate the shape of the confining boundary. These water-cluster shells exhibit solid-like behavior at temperatures as high as 500 K. Our current findings complement the existing literature on water confined by sp
2
-hybridized nanocarbon structures including one dimensional nanotubes and two dimensional graphene sheets.
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60
to C
320
, were investigated employing classical molecular dynamics simulations. We find that the confined water forms single to multiple concentric, spherical shells as the size of the fullerene increases. This is possible due to the reduced number of hydrogen bonds per water molecule in the nanoscale liquid as compared to bulk water, allowing the encapsulated H
2
O molecules to imitate the shape of the confining boundary. These water-cluster shells exhibit solid-like behavior at temperatures as high as 500 K. Our current findings complement the existing literature on water confined by sp
2
-hybridized nanocarbon structures including one dimensional nanotubes and two dimensional graphene sheets.
Water molecules confined inside fullerene cages form concentric shells, which are solid-like at room temperature.</description><subject>Buckminsterfullerene</subject><subject>Cages</subject><subject>Chemical bonds</subject><subject>Confining</subject><subject>Encapsulation</subject><subject>Fullerenes</subject><subject>Hydrogen bonds</subject><subject>Ice formation</subject><subject>Molecular dynamics</subject><subject>Spherical shells</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp90U1r3DAQBmBREpqvXnpvcdNLKTiRrC-rt7J0m0CgPSRnIY9HrILXciT70H8fpZtuIYecJJiH0cwrQt4zesEoN5egYaLStNq_IcdMKF4b2oqD_V2rI3KS8z2llEnG35KjxrBGMimPybd1TFs3hzhW0Vd52mAK4IYqANZ5g8OQqzDm0GMFLnVF-WUYMOGI-YwcejdkfPd8npK79Y_b1VV98-vn9er7TQ3c0LluTefQ69a0rKGOc95oz1tjXN92TjeoAJQTEgUT2JT5KCihHHSqM6oXXvJTcr7rG_McbIYwI2wgjiPCbJkwjeasoC87NKX4sGCe7TZkKPO7EeOSLTOqPCyNVoV-fkHv45LGsoJtKKOt5FKLor7uFKSYc0JvpxS2Lv2xjNqn2O1Kr37_jX1d8Mfnlku3xX5P_-VcwIcdSBn21f__VuqfXqvbqff8EfMukDU</recordid><startdate>2017</startdate><enddate>2017</enddate><creator>Tutchton, Roxanne M</creator><creator>Wu, Zhigang</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0001-8521-3504</orcidid><orcidid>https://orcid.org/0000-0001-8959-2345</orcidid><orcidid>https://orcid.org/0000000185213504</orcidid><orcidid>https://orcid.org/0000000189592345</orcidid></search><sort><creationdate>2017</creationdate><title>Formation of spherical ice-shells inside carbon fullerenes</title><author>Tutchton, Roxanne M ; Wu, Zhigang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c390t-89baef7898120a33327f3899ad8ba72e6cc6a45e414e21510c646acb6b96d4f53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Buckminsterfullerene</topic><topic>Cages</topic><topic>Chemical bonds</topic><topic>Confining</topic><topic>Encapsulation</topic><topic>Fullerenes</topic><topic>Hydrogen bonds</topic><topic>Ice formation</topic><topic>Molecular dynamics</topic><topic>Spherical shells</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tutchton, Roxanne M</creatorcontrib><creatorcontrib>Wu, Zhigang</creatorcontrib><creatorcontrib>Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tutchton, Roxanne M</au><au>Wu, Zhigang</au><aucorp>Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Formation of spherical ice-shells inside carbon fullerenes</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2017</date><risdate>2017</risdate><volume>19</volume><issue>45</issue><spage>3726</spage><epage>3733</epage><pages>3726-3733</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The structural and dynamic properties of encapsulated water inside fullerene cages, C
60
to C
320
, were investigated employing classical molecular dynamics simulations. We find that the confined water forms single to multiple concentric, spherical shells as the size of the fullerene increases. This is possible due to the reduced number of hydrogen bonds per water molecule in the nanoscale liquid as compared to bulk water, allowing the encapsulated H
2
O molecules to imitate the shape of the confining boundary. These water-cluster shells exhibit solid-like behavior at temperatures as high as 500 K. Our current findings complement the existing literature on water confined by sp
2
-hybridized nanocarbon structures including one dimensional nanotubes and two dimensional graphene sheets.
Water molecules confined inside fullerene cages form concentric shells, which are solid-like at room temperature.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>29125155</pmid><doi>10.1039/c7cp05987f</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0001-8521-3504</orcidid><orcidid>https://orcid.org/0000-0001-8959-2345</orcidid><orcidid>https://orcid.org/0000000185213504</orcidid><orcidid>https://orcid.org/0000000189592345</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2017, Vol.19 (45), p.3726-3733 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_pubmed_primary_29125155 |
| source | Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list) |
| subjects | Buckminsterfullerene Cages Chemical bonds Confining Encapsulation Fullerenes Hydrogen bonds Ice formation Molecular dynamics Spherical shells |
| title | Formation of spherical ice-shells inside carbon fullerenes |
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