Hydrogen-Bond Dynamics in the Air−Water Interface
Hydrogen-bond (H-bond) dynamics in the air−water interface is studied by molecular dynamics simulations. The analysis reveals that the dynamics of breaking and forming hydrogen bonds in the air−water interface is faster than that in bulk water for the polarizable water models. This is in contrast to...
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| Veröffentlicht in: | The journal of physical chemistry. B 2005-02, Vol.109 (7), p.2949-2955 |
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| container_end_page | 2955 |
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| container_title | The journal of physical chemistry. B |
| container_volume | 109 |
| creator | Liu, Pu Harder, Edward Berne, B. J |
| description | Hydrogen-bond (H-bond) dynamics in the air−water interface is studied by molecular dynamics simulations. The analysis reveals that the dynamics of breaking and forming hydrogen bonds in the air−water interface is faster than that in bulk water for the polarizable water models. This is in contrast to the results found on a protein surface. We show that the difference stems from more rapid translational diffusion in the interface. When the effect of pair diffusion is eliminated, the hydrogen-bond dynamics in the interface is observed to be slower than that in the bulk. This occurs because the number of water molecules adjacent to a hydrogen-bonded pair and available to accept or donate a hydrogen bond is smaller in the interface than in the bulk. The comparison between polarizable water models and fixed-charge models highlights the potential importance of the polarization effect in the water−vapor interface. |
| doi_str_mv | 10.1021/jp046807l |
| format | Article |
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The comparison between polarizable water models and fixed-charge models highlights the potential importance of the polarization effect in the water−vapor interface.</description><identifier>ISSN: 1520-6106</identifier><identifier>EISSN: 1520-5207</identifier><identifier>DOI: 10.1021/jp046807l</identifier><identifier>PMID: 16851308</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Air ; Biophysics - methods ; Chemistry, Physical - methods ; Computer Simulation ; Diffusion ; Hydrogen Bonding ; Kinetics ; Models, Chemical ; Models, Statistical ; Molecular Conformation ; Probability ; Proteins - chemistry ; Surface Properties ; Temperature ; Water - chemistry</subject><ispartof>The journal of physical chemistry. 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The comparison between polarizable water models and fixed-charge models highlights the potential importance of the polarization effect in the water−vapor interface.</description><subject>Air</subject><subject>Biophysics - methods</subject><subject>Chemistry, Physical - methods</subject><subject>Computer Simulation</subject><subject>Diffusion</subject><subject>Hydrogen Bonding</subject><subject>Kinetics</subject><subject>Models, Chemical</subject><subject>Models, Statistical</subject><subject>Molecular Conformation</subject><subject>Probability</subject><subject>Proteins - chemistry</subject><subject>Surface Properties</subject><subject>Temperature</subject><subject>Water - chemistry</subject><issn>1520-6106</issn><issn>1520-5207</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNptkMtKw0AUhgdRbK0ufAHJRsFFdCaTuS21VdtSULQiuBmmyYym5lJnErBv4NpH9EkcSagbOVc4H_-BH4BDBM8QjND5cgVjyiHLt0AfkQiGvth2t1MEaQ_sObeEMCIRp7ughygnCEPeB3i8Tm31osvwsirTYLQuVZElLsjKoH7VwUVmvz-_nlStbTApfTcq0ftgx6jc6YNuDsDj9dV8OA5ntzeT4cUsVBjROsRaQwFZQpiBPI6EUYIuNCRYkNRgY2JhGMcLpVQcK5YKQzSmPhIhuDKU4gE4aXVXtnpvtKtlkblE57kqddU4ySDyGccePG3BxFbOWW3kymaFsmuJoPx1SG4c8uxRJ9osCp3-kZ0lHghbIHO1_tjclX2TlGFG5PzuQd5DPHqeciKnnj9ueZU4uawaW3pP_nn8A9hYeyw</recordid><startdate>20050224</startdate><enddate>20050224</enddate><creator>Liu, Pu</creator><creator>Harder, Edward</creator><creator>Berne, B. 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B</addtitle><date>2005-02-24</date><risdate>2005</risdate><volume>109</volume><issue>7</issue><spage>2949</spage><epage>2955</epage><pages>2949-2955</pages><issn>1520-6106</issn><eissn>1520-5207</eissn><abstract>Hydrogen-bond (H-bond) dynamics in the air−water interface is studied by molecular dynamics simulations. The analysis reveals that the dynamics of breaking and forming hydrogen bonds in the air−water interface is faster than that in bulk water for the polarizable water models. This is in contrast to the results found on a protein surface. We show that the difference stems from more rapid translational diffusion in the interface. When the effect of pair diffusion is eliminated, the hydrogen-bond dynamics in the interface is observed to be slower than that in the bulk. This occurs because the number of water molecules adjacent to a hydrogen-bonded pair and available to accept or donate a hydrogen bond is smaller in the interface than in the bulk. The comparison between polarizable water models and fixed-charge models highlights the potential importance of the polarization effect in the water−vapor interface.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>16851308</pmid><doi>10.1021/jp046807l</doi><tpages>7</tpages><oa>free_for_read</oa></addata></record> |
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| source | MEDLINE; American Chemical Society Journals |
| subjects | Air Biophysics - methods Chemistry, Physical - methods Computer Simulation Diffusion Hydrogen Bonding Kinetics Models, Chemical Models, Statistical Molecular Conformation Probability Proteins - chemistry Surface Properties Temperature Water - chemistry |
| title | Hydrogen-Bond Dynamics in the Air−Water Interface |
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