A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent
We performed molecular dynamics (MD) simulations of the interface which is comprised of self-assembled monolayer (SAM) and water solvent to investigate heat transfer characteristics. In particular, local thermal boundary conductance (TBC), which is an inverse of so-called Kapitza resistance, at the...
Gespeichert in:
Veröffentlicht in: | Journal of heat transfer 2014-10, Vol.136 (10) |
---|---|
Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
Schlagworte: | |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
container_end_page | |
---|---|
container_issue | 10 |
container_start_page | |
container_title | Journal of heat transfer |
container_volume | 136 |
creator | Kikugawa, Gota Ohara, Taku Kawaguchi, Tohru Kinefuchi, Ikuya Matsumoto, Yoichiro |
description | We performed molecular dynamics (MD) simulations of the interface which is comprised of self-assembled monolayer (SAM) and water solvent to investigate heat transfer characteristics. In particular, local thermal boundary conductance (TBC), which is an inverse of so-called Kapitza resistance, at the SAM–solvent interface was evaluated by using the nonequilibrium MD (NEMD) technique in which the one-dimensional thermal energy flux was imposed across the interface. By using two kinds of SAM terminal with hydrophobic and hydrophilic properties, the local TBCs of these interfaces with water solvent were evaluated, and the result showed a critical difference due to an affinity between SAM and solvent. In order to elucidate the molecular-scale mechanism that makes this difference, microscopic components contributing to thermal energy flux across the interface of hydrophilic SAM and water were evaluated in detail, i.e., the total thermal energy flux is decomposed into the heat transfer modes such as the contribution of molecular transport and that of energy exchange by molecular interactions. These heat transfer modes were also compared with those in the bulk water. |
doi_str_mv | 10.1115/1.4027910 |
format | Article |
fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1770302647</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1770302647</sourcerecordid><originalsourceid>FETCH-LOGICAL-a385t-422fe39f7e3cc97b67dbac497e5597447fb5f4b828f58a2a0743469b45413db93</originalsourceid><addsrcrecordid>eNot0DtLBDEUBeAgCq6PwtompRaz5jWbSbmsT1AsVrEMdzI3uJJJNJkRFvzxjqzVhcPHgXsIOeNszjmvr_hcMaENZ3tkxmvRVI1Rcp_MGBOi4qrhh-SolA_GuJTKzMjPkj6lgG4MkOn1NkK_cYWuh7Hb0hTpPcJAXzLE4jHT1TtkcAPmTRn-2PP3FA7vSB_iFHpwSJOnawy-WpaCfRuwm-pjCrCdJMSOvsEk6TqFb4zDCTnwEAqe_t9j8np787K6rx6f7x5Wy8cKZFMPlRLCozReo3TO6HahuxacMhrr2miltG9rr9pGNL5uQADTSqqFaVWtuOxaI4_Jxa73M6evEctg-01xGAJETGOxXGsmmVgoPdHLHXU5lZLR28-86SFvLWf2b2HL7f_Ckz3fWSg92o805jh9YaWWQjTyF8PGdto</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1770302647</pqid></control><display><type>article</type><title>A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent</title><source>ASME Transactions Journals (Current)</source><source>Alma/SFX Local Collection</source><creator>Kikugawa, Gota ; Ohara, Taku ; Kawaguchi, Tohru ; Kinefuchi, Ikuya ; Matsumoto, Yoichiro</creator><creatorcontrib>Kikugawa, Gota ; Ohara, Taku ; Kawaguchi, Tohru ; Kinefuchi, Ikuya ; Matsumoto, Yoichiro</creatorcontrib><description>We performed molecular dynamics (MD) simulations of the interface which is comprised of self-assembled monolayer (SAM) and water solvent to investigate heat transfer characteristics. In particular, local thermal boundary conductance (TBC), which is an inverse of so-called Kapitza resistance, at the SAM–solvent interface was evaluated by using the nonequilibrium MD (NEMD) technique in which the one-dimensional thermal energy flux was imposed across the interface. By using two kinds of SAM terminal with hydrophobic and hydrophilic properties, the local TBCs of these interfaces with water solvent were evaluated, and the result showed a critical difference due to an affinity between SAM and solvent. In order to elucidate the molecular-scale mechanism that makes this difference, microscopic components contributing to thermal energy flux across the interface of hydrophilic SAM and water were evaluated in detail, i.e., the total thermal energy flux is decomposed into the heat transfer modes such as the contribution of molecular transport and that of energy exchange by molecular interactions. These heat transfer modes were also compared with those in the bulk water.</description><identifier>ISSN: 0022-1481</identifier><identifier>EISSN: 1528-8943</identifier><identifier>DOI: 10.1115/1.4027910</identifier><language>eng</language><publisher>ASME</publisher><subject>Boundaries ; Flux ; Heat transfer ; Kapitza resistance ; Micro/Nanoscale Heat Transfer ; Molecular dynamics ; Self-assembled monolayers ; Solvents ; Thermal energy</subject><ispartof>Journal of heat transfer, 2014-10, Vol.136 (10)</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a385t-422fe39f7e3cc97b67dbac497e5597447fb5f4b828f58a2a0743469b45413db93</citedby><cites>FETCH-LOGICAL-a385t-422fe39f7e3cc97b67dbac497e5597447fb5f4b828f58a2a0743469b45413db93</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27903,27904,38499</link.rule.ids></links><search><creatorcontrib>Kikugawa, Gota</creatorcontrib><creatorcontrib>Ohara, Taku</creatorcontrib><creatorcontrib>Kawaguchi, Tohru</creatorcontrib><creatorcontrib>Kinefuchi, Ikuya</creatorcontrib><creatorcontrib>Matsumoto, Yoichiro</creatorcontrib><title>A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent</title><title>Journal of heat transfer</title><addtitle>J. Heat Transfer</addtitle><description>We performed molecular dynamics (MD) simulations of the interface which is comprised of self-assembled monolayer (SAM) and water solvent to investigate heat transfer characteristics. In particular, local thermal boundary conductance (TBC), which is an inverse of so-called Kapitza resistance, at the SAM–solvent interface was evaluated by using the nonequilibrium MD (NEMD) technique in which the one-dimensional thermal energy flux was imposed across the interface. By using two kinds of SAM terminal with hydrophobic and hydrophilic properties, the local TBCs of these interfaces with water solvent were evaluated, and the result showed a critical difference due to an affinity between SAM and solvent. In order to elucidate the molecular-scale mechanism that makes this difference, microscopic components contributing to thermal energy flux across the interface of hydrophilic SAM and water were evaluated in detail, i.e., the total thermal energy flux is decomposed into the heat transfer modes such as the contribution of molecular transport and that of energy exchange by molecular interactions. These heat transfer modes were also compared with those in the bulk water.</description><subject>Boundaries</subject><subject>Flux</subject><subject>Heat transfer</subject><subject>Kapitza resistance</subject><subject>Micro/Nanoscale Heat Transfer</subject><subject>Molecular dynamics</subject><subject>Self-assembled monolayers</subject><subject>Solvents</subject><subject>Thermal energy</subject><issn>0022-1481</issn><issn>1528-8943</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNot0DtLBDEUBeAgCq6PwtompRaz5jWbSbmsT1AsVrEMdzI3uJJJNJkRFvzxjqzVhcPHgXsIOeNszjmvr_hcMaENZ3tkxmvRVI1Rcp_MGBOi4qrhh-SolA_GuJTKzMjPkj6lgG4MkOn1NkK_cYWuh7Hb0hTpPcJAXzLE4jHT1TtkcAPmTRn-2PP3FA7vSB_iFHpwSJOnawy-WpaCfRuwm-pjCrCdJMSOvsEk6TqFb4zDCTnwEAqe_t9j8np787K6rx6f7x5Wy8cKZFMPlRLCozReo3TO6HahuxacMhrr2miltG9rr9pGNL5uQADTSqqFaVWtuOxaI4_Jxa73M6evEctg-01xGAJETGOxXGsmmVgoPdHLHXU5lZLR28-86SFvLWf2b2HL7f_Ckz3fWSg92o805jh9YaWWQjTyF8PGdto</recordid><startdate>20141001</startdate><enddate>20141001</enddate><creator>Kikugawa, Gota</creator><creator>Ohara, Taku</creator><creator>Kawaguchi, Tohru</creator><creator>Kinefuchi, Ikuya</creator><creator>Matsumoto, Yoichiro</creator><general>ASME</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7TB</scope><scope>8FD</scope><scope>F28</scope><scope>FR3</scope><scope>H8D</scope><scope>KR7</scope><scope>L7M</scope></search><sort><creationdate>20141001</creationdate><title>A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent</title><author>Kikugawa, Gota ; Ohara, Taku ; Kawaguchi, Tohru ; Kinefuchi, Ikuya ; Matsumoto, Yoichiro</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a385t-422fe39f7e3cc97b67dbac497e5597447fb5f4b828f58a2a0743469b45413db93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Boundaries</topic><topic>Flux</topic><topic>Heat transfer</topic><topic>Kapitza resistance</topic><topic>Micro/Nanoscale Heat Transfer</topic><topic>Molecular dynamics</topic><topic>Self-assembled monolayers</topic><topic>Solvents</topic><topic>Thermal energy</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kikugawa, Gota</creatorcontrib><creatorcontrib>Ohara, Taku</creatorcontrib><creatorcontrib>Kawaguchi, Tohru</creatorcontrib><creatorcontrib>Kinefuchi, Ikuya</creatorcontrib><creatorcontrib>Matsumoto, Yoichiro</creatorcontrib><collection>CrossRef</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Technology Research Database</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Aerospace Database</collection><collection>Civil Engineering Abstracts</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of heat transfer</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kikugawa, Gota</au><au>Ohara, Taku</au><au>Kawaguchi, Tohru</au><au>Kinefuchi, Ikuya</au><au>Matsumoto, Yoichiro</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent</atitle><jtitle>Journal of heat transfer</jtitle><stitle>J. Heat Transfer</stitle><date>2014-10-01</date><risdate>2014</risdate><volume>136</volume><issue>10</issue><issn>0022-1481</issn><eissn>1528-8943</eissn><abstract>We performed molecular dynamics (MD) simulations of the interface which is comprised of self-assembled monolayer (SAM) and water solvent to investigate heat transfer characteristics. In particular, local thermal boundary conductance (TBC), which is an inverse of so-called Kapitza resistance, at the SAM–solvent interface was evaluated by using the nonequilibrium MD (NEMD) technique in which the one-dimensional thermal energy flux was imposed across the interface. By using two kinds of SAM terminal with hydrophobic and hydrophilic properties, the local TBCs of these interfaces with water solvent were evaluated, and the result showed a critical difference due to an affinity between SAM and solvent. In order to elucidate the molecular-scale mechanism that makes this difference, microscopic components contributing to thermal energy flux across the interface of hydrophilic SAM and water were evaluated in detail, i.e., the total thermal energy flux is decomposed into the heat transfer modes such as the contribution of molecular transport and that of energy exchange by molecular interactions. These heat transfer modes were also compared with those in the bulk water.</abstract><pub>ASME</pub><doi>10.1115/1.4027910</doi></addata></record> |
fulltext | fulltext |
identifier | ISSN: 0022-1481 |
ispartof | Journal of heat transfer, 2014-10, Vol.136 (10) |
issn | 0022-1481 1528-8943 |
language | eng |
recordid | cdi_proquest_miscellaneous_1770302647 |
source | ASME Transactions Journals (Current); Alma/SFX Local Collection |
subjects | Boundaries Flux Heat transfer Kapitza resistance Micro/Nanoscale Heat Transfer Molecular dynamics Self-assembled monolayers Solvents Thermal energy |
title | A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent |
url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-25T09%3A34%3A26IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=A%20Molecular%20Dynamics%20Study%20on%20Heat%20Transfer%20Characteristics%20Over%20the%20Interface%20of%20Self-Assembled%20Monolayer%20and%20Water%20Solvent&rft.jtitle=Journal%20of%20heat%20transfer&rft.au=Kikugawa,%20Gota&rft.date=2014-10-01&rft.volume=136&rft.issue=10&rft.issn=0022-1481&rft.eissn=1528-8943&rft_id=info:doi/10.1115/1.4027910&rft_dat=%3Cproquest_cross%3E1770302647%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1770302647&rft_id=info:pmid/&rfr_iscdi=true |