Investigation of the adsorption mechanism of water nanocluster on the substrate: The size and interaction strength effect
Molecular dynamics simulation is utilized to investigate the effects of both the size of a water nanocluster and the interaction strength between the water nanocluster and a solid surface on the dynamic behavior of the water nanocluster when it is adsorbed on a solid surface. The simulation results...
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| Veröffentlicht in: | Applied surface science 2008-03, Vol.254 (11), p.3606-3612 |
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| container_title | Applied surface science |
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| creator | Ju, Shin-Pon Chang, Chun-Yi Lee, Wen-Jay Yang, Sheng-Hui Chao, Chien-Hsiang Huang, Jian-Yuan Chen, Hui-Lung Chang, Jee-Gong Fnag, Kuan-Chuan |
| description | Molecular dynamics simulation is utilized to investigate the effects of both the size of a water nanocluster and the interaction strength between the water nanocluster and a solid surface on the dynamic behavior of the water nanocluster when it is adsorbed on a solid surface. The simulation results demonstrate that both the size and the interaction strength influence the adsorption behavior of the water nanocluster on the substrate. When the interaction strength between water molecules and the substrate is strong, the morphology of the water nanocluster adsorbed on the substrate will tend to be flatter in shape. However, when the interaction strength is weak, the morphology of the water nanocluster is a semi-spherical shape. The size of the water nanocluster causes the water molecules in the first layer to lay flatter on the substrate at stronger interaction strengths. As the interaction strengths exceed 1.5
kcal
mol
−1, the value of orientation factor will reverse its trend for water nanoclusters with different sizes, with the smaller water nanocluster having the smallest orientation factor. |
| doi_str_mv | 10.1016/j.apsusc.2007.11.060 |
| format | Article |
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kcal
mol
−1, the value of orientation factor will reverse its trend for water nanoclusters with different sizes, with the smaller water nanocluster having the smallest orientation factor.</description><identifier>ISSN: 0169-4332</identifier><identifier>EISSN: 1873-5584</identifier><identifier>DOI: 10.1016/j.apsusc.2007.11.060</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Electron states ; Exact sciences and technology ; F3C water potential ; Methods of electronic structure calculations ; Molecular dynamics ; Molecular dynamics calculations (Car-Parrinello) and other numerical simulations ; Nosé-Hoover thermostat ; Physics ; Solid surfaces and solid-solid interfaces ; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties) ; Water nanocluster</subject><ispartof>Applied surface science, 2008-03, Vol.254 (11), p.3606-3612</ispartof><rights>2007 Elsevier B.V.</rights><rights>2008 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c367t-e1c6ce376085407cf4e20eb7373e13d1eadd0024ddf1fb7d01689ce63abdbe9b3</citedby><cites>FETCH-LOGICAL-c367t-e1c6ce376085407cf4e20eb7373e13d1eadd0024ddf1fb7d01689ce63abdbe9b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.apsusc.2007.11.060$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=20175528$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Ju, Shin-Pon</creatorcontrib><creatorcontrib>Chang, Chun-Yi</creatorcontrib><creatorcontrib>Lee, Wen-Jay</creatorcontrib><creatorcontrib>Yang, Sheng-Hui</creatorcontrib><creatorcontrib>Chao, Chien-Hsiang</creatorcontrib><creatorcontrib>Huang, Jian-Yuan</creatorcontrib><creatorcontrib>Chen, Hui-Lung</creatorcontrib><creatorcontrib>Chang, Jee-Gong</creatorcontrib><creatorcontrib>Fnag, Kuan-Chuan</creatorcontrib><title>Investigation of the adsorption mechanism of water nanocluster on the substrate: The size and interaction strength effect</title><title>Applied surface science</title><description>Molecular dynamics simulation is utilized to investigate the effects of both the size of a water nanocluster and the interaction strength between the water nanocluster and a solid surface on the dynamic behavior of the water nanocluster when it is adsorbed on a solid surface. The simulation results demonstrate that both the size and the interaction strength influence the adsorption behavior of the water nanocluster on the substrate. When the interaction strength between water molecules and the substrate is strong, the morphology of the water nanocluster adsorbed on the substrate will tend to be flatter in shape. However, when the interaction strength is weak, the morphology of the water nanocluster is a semi-spherical shape. The size of the water nanocluster causes the water molecules in the first layer to lay flatter on the substrate at stronger interaction strengths. As the interaction strengths exceed 1.5
kcal
mol
−1, the value of orientation factor will reverse its trend for water nanoclusters with different sizes, with the smaller water nanocluster having the smallest orientation factor.</description><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Electron states</subject><subject>Exact sciences and technology</subject><subject>F3C water potential</subject><subject>Methods of electronic structure calculations</subject><subject>Molecular dynamics</subject><subject>Molecular dynamics calculations (Car-Parrinello) and other numerical simulations</subject><subject>Nosé-Hoover thermostat</subject><subject>Physics</subject><subject>Solid surfaces and solid-solid interfaces</subject><subject>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><subject>Water nanocluster</subject><issn>0169-4332</issn><issn>1873-5584</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><recordid>eNp9kElPwzAQhS0EEmX5BxxygVuClyROOSAhxCYhcYGz5djj1lXqFE8Cgl-P0yKOnLy8b97oPULOGC0YZfXlqtAbHNEUnFJZMFbQmu6RGWukyKuqKffJLGHzvBSCH5IjxBWljCd1Rr6ewgfg4Bd68H3IepcNS8i0xT5utj9rMEsdPK4n7VMPELOgQ2-6Ead7IqYBHFscYlKvstfp6b-TSbCZDwnSZuuUAAiLYZmBc2CGE3LgdIdw-nsek7f7u9fbx_z55eHp9uY5N6KWQw7M1AaErGlTlVQaVwKn0EohBTBhGWhrKeWltY65VtoUtJkbqIVubQvzVhyTi53vJvbvY8qq1h4NdJ0O0I-oBK9KIXmZwHIHmtgjRnBqE_1axy_FqJp6Viu161lNPSvGVOo5jZ3_-ms0unNRB-Pxb5ZTJquKN4m73nGQwn54iAqNh2DA-pjqULb3_y_6AZQwmQ4</recordid><startdate>20080330</startdate><enddate>20080330</enddate><creator>Ju, Shin-Pon</creator><creator>Chang, Chun-Yi</creator><creator>Lee, Wen-Jay</creator><creator>Yang, Sheng-Hui</creator><creator>Chao, Chien-Hsiang</creator><creator>Huang, Jian-Yuan</creator><creator>Chen, Hui-Lung</creator><creator>Chang, Jee-Gong</creator><creator>Fnag, Kuan-Chuan</creator><general>Elsevier B.V</general><general>Elsevier Science</general><scope>IQODW</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></search><sort><creationdate>20080330</creationdate><title>Investigation of the adsorption mechanism of water nanocluster on the substrate: The size and interaction strength effect</title><author>Ju, Shin-Pon ; Chang, Chun-Yi ; Lee, Wen-Jay ; Yang, Sheng-Hui ; Chao, Chien-Hsiang ; Huang, Jian-Yuan ; Chen, Hui-Lung ; Chang, Jee-Gong ; Fnag, Kuan-Chuan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c367t-e1c6ce376085407cf4e20eb7373e13d1eadd0024ddf1fb7d01689ce63abdbe9b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2008</creationdate><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Electron states</topic><topic>Exact sciences and technology</topic><topic>F3C water potential</topic><topic>Methods of electronic structure calculations</topic><topic>Molecular dynamics</topic><topic>Molecular dynamics calculations (Car-Parrinello) and other numerical simulations</topic><topic>Nosé-Hoover thermostat</topic><topic>Physics</topic><topic>Solid surfaces and solid-solid interfaces</topic><topic>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</topic><topic>Water nanocluster</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ju, Shin-Pon</creatorcontrib><creatorcontrib>Chang, Chun-Yi</creatorcontrib><creatorcontrib>Lee, Wen-Jay</creatorcontrib><creatorcontrib>Yang, Sheng-Hui</creatorcontrib><creatorcontrib>Chao, Chien-Hsiang</creatorcontrib><creatorcontrib>Huang, Jian-Yuan</creatorcontrib><creatorcontrib>Chen, Hui-Lung</creatorcontrib><creatorcontrib>Chang, Jee-Gong</creatorcontrib><creatorcontrib>Fnag, Kuan-Chuan</creatorcontrib><collection>Pascal-Francis</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><jtitle>Applied surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ju, Shin-Pon</au><au>Chang, Chun-Yi</au><au>Lee, Wen-Jay</au><au>Yang, Sheng-Hui</au><au>Chao, Chien-Hsiang</au><au>Huang, Jian-Yuan</au><au>Chen, Hui-Lung</au><au>Chang, Jee-Gong</au><au>Fnag, Kuan-Chuan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Investigation of the adsorption mechanism of water nanocluster on the substrate: The size and interaction strength effect</atitle><jtitle>Applied surface science</jtitle><date>2008-03-30</date><risdate>2008</risdate><volume>254</volume><issue>11</issue><spage>3606</spage><epage>3612</epage><pages>3606-3612</pages><issn>0169-4332</issn><eissn>1873-5584</eissn><abstract>Molecular dynamics simulation is utilized to investigate the effects of both the size of a water nanocluster and the interaction strength between the water nanocluster and a solid surface on the dynamic behavior of the water nanocluster when it is adsorbed on a solid surface. The simulation results demonstrate that both the size and the interaction strength influence the adsorption behavior of the water nanocluster on the substrate. When the interaction strength between water molecules and the substrate is strong, the morphology of the water nanocluster adsorbed on the substrate will tend to be flatter in shape. However, when the interaction strength is weak, the morphology of the water nanocluster is a semi-spherical shape. The size of the water nanocluster causes the water molecules in the first layer to lay flatter on the substrate at stronger interaction strengths. As the interaction strengths exceed 1.5
kcal
mol
−1, the value of orientation factor will reverse its trend for water nanoclusters with different sizes, with the smaller water nanocluster having the smallest orientation factor.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.apsusc.2007.11.060</doi><tpages>7</tpages></addata></record> |
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| subjects | Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Electron states Exact sciences and technology F3C water potential Methods of electronic structure calculations Molecular dynamics Molecular dynamics calculations (Car-Parrinello) and other numerical simulations Nosé-Hoover thermostat Physics Solid surfaces and solid-solid interfaces Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) Water nanocluster |
| title | Investigation of the adsorption mechanism of water nanocluster on the substrate: The size and interaction strength effect |
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