Computer Simulation Studies of Ion Transport across a Liquid/Liquid Interface
The mechanism for transporting a chloride ion or a cesium ion across a water−carbon tetrachloride liquid/liquid interface is characterized using molecular dynamics techniques. The results obtained in these studies provided new physical insight into both the free energies and solvent structures as th...
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| Veröffentlicht in: | Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical Surfaces, Interfaces, amp Biophysical, 1999-09, Vol.103 (39), p.8195-8200 |
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| container_end_page | 8200 |
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| container_issue | 39 |
| container_start_page | 8195 |
| container_title | Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical |
| container_volume | 103 |
| creator | Dang, Liem X |
| description | The mechanism for transporting a chloride ion or a cesium ion across a water−carbon tetrachloride liquid/liquid interface is characterized using molecular dynamics techniques. The results obtained in these studies provided new physical insight into both the free energies and solvent structures as the ion moved across the interface. The computed free-energy profiles of ion transfer for both ions increased monotonically from water to carbon tetrachloride. No free-energy minima were observed at the liquid/liquid interface. The first hydration shells of the ions were significantly reduced as the ions moved from the aqueous phase to the nonaqueous phase. A so-called “fingering” was created by the chloride ion in the nonaqueous phase, which has a similar characteristic found in the aqueous ionic cluster studies. |
| doi_str_mv | 10.1021/jp991824+ |
| format | Article |
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The results obtained in these studies provided new physical insight into both the free energies and solvent structures as the ion moved across the interface. The computed free-energy profiles of ion transfer for both ions increased monotonically from water to carbon tetrachloride. No free-energy minima were observed at the liquid/liquid interface. The first hydration shells of the ions were significantly reduced as the ions moved from the aqueous phase to the nonaqueous phase. A so-called “fingering” was created by the chloride ion in the nonaqueous phase, which has a similar characteristic found in the aqueous ionic cluster studies.</description><identifier>ISSN: 1520-6106</identifier><identifier>ISSN: 1089-5647</identifier><identifier>EISSN: 1520-5207</identifier><identifier>DOI: 10.1021/jp991824+</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>40 CHEMISTRY ; CARBON TETRACHLORIDE ; CESIUM ; CHARGED-PARTICLE TRANSPORT ; CHLORIDES ; COMPUTERIZED SIMULATION ; ENVIRONMENTAL SCIENCES ; INTERFACES ; IONS ; WATER</subject><ispartof>Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, 1999-09, Vol.103 (39), p.8195-8200</ispartof><rights>Copyright © 1999 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a386t-3bbb47e2b865a512778be035e53cc8802f04f0469550184e69955503bccc3f793</citedby><cites>FETCH-LOGICAL-a386t-3bbb47e2b865a512778be035e53cc8802f04f0469550184e69955503bccc3f793</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/jp991824+$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jp991824+$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,881,2751,27055,27903,27904,56716,56766</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/20001134$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Dang, Liem X</creatorcontrib><creatorcontrib>Pacific Northwest National Lab., Richland, WA (US)</creatorcontrib><title>Computer Simulation Studies of Ion Transport across a Liquid/Liquid Interface</title><title>Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical</title><addtitle>J. Phys. Chem. B</addtitle><description>The mechanism for transporting a chloride ion or a cesium ion across a water−carbon tetrachloride liquid/liquid interface is characterized using molecular dynamics techniques. The results obtained in these studies provided new physical insight into both the free energies and solvent structures as the ion moved across the interface. The computed free-energy profiles of ion transfer for both ions increased monotonically from water to carbon tetrachloride. No free-energy minima were observed at the liquid/liquid interface. The first hydration shells of the ions were significantly reduced as the ions moved from the aqueous phase to the nonaqueous phase. A so-called “fingering” was created by the chloride ion in the nonaqueous phase, which has a similar characteristic found in the aqueous ionic cluster studies.</description><subject>40 CHEMISTRY</subject><subject>CARBON TETRACHLORIDE</subject><subject>CESIUM</subject><subject>CHARGED-PARTICLE TRANSPORT</subject><subject>CHLORIDES</subject><subject>COMPUTERIZED SIMULATION</subject><subject>ENVIRONMENTAL SCIENCES</subject><subject>INTERFACES</subject><subject>IONS</subject><subject>WATER</subject><issn>1520-6106</issn><issn>1089-5647</issn><issn>1520-5207</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1999</creationdate><recordtype>article</recordtype><recordid>eNplkFtLAzEQhYMoWKsP_oOAPgiyNpdNNvsoxV60otCK4EvIpllMbTc1yYL-e6NbfRFmmDPwcZg5AJxidIURwYPVtiyxIPnlHuhhRlCWutjfaY4RPwRHIawQIowI3gP3Q7fZttF4OLebdq2idQ2cx3ZpTYCuhtO0Lrxqwtb5CJX2LgSo4My-t3Y56AacNsmgVtocg4NarYM52c0-eBrdLIaTbPYwng6vZ5migseMVlWVF4ZUgjPFMCkKURlEmWFUayEQqVGeipeMISxyw8ukGKKV1prWRUn74KzzdSFaGbSNRr9q1zRGR0kQQhjTPFEXHfVztTe13Hq7Uf5TYiS_05K_aSU061Abovn445R_k7ygBZOLx7m8fcYjMZ7cyZfEn3e80kGuXOub9O5_2y_UKXWa</recordid><startdate>19990930</startdate><enddate>19990930</enddate><creator>Dang, Liem X</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19990930</creationdate><title>Computer Simulation Studies of Ion Transport across a Liquid/Liquid Interface</title><author>Dang, Liem X</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a386t-3bbb47e2b865a512778be035e53cc8802f04f0469550184e69955503bccc3f793</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1999</creationdate><topic>40 CHEMISTRY</topic><topic>CARBON TETRACHLORIDE</topic><topic>CESIUM</topic><topic>CHARGED-PARTICLE TRANSPORT</topic><topic>CHLORIDES</topic><topic>COMPUTERIZED SIMULATION</topic><topic>ENVIRONMENTAL SCIENCES</topic><topic>INTERFACES</topic><topic>IONS</topic><topic>WATER</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Dang, Liem X</creatorcontrib><creatorcontrib>Pacific Northwest National Lab., Richland, WA (US)</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dang, Liem X</au><aucorp>Pacific Northwest National Lab., Richland, WA (US)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Computer Simulation Studies of Ion Transport across a Liquid/Liquid Interface</atitle><jtitle>Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical</jtitle><addtitle>J. Phys. Chem. B</addtitle><date>1999-09-30</date><risdate>1999</risdate><volume>103</volume><issue>39</issue><spage>8195</spage><epage>8200</epage><pages>8195-8200</pages><issn>1520-6106</issn><issn>1089-5647</issn><eissn>1520-5207</eissn><abstract>The mechanism for transporting a chloride ion or a cesium ion across a water−carbon tetrachloride liquid/liquid interface is characterized using molecular dynamics techniques. The results obtained in these studies provided new physical insight into both the free energies and solvent structures as the ion moved across the interface. The computed free-energy profiles of ion transfer for both ions increased monotonically from water to carbon tetrachloride. No free-energy minima were observed at the liquid/liquid interface. The first hydration shells of the ions were significantly reduced as the ions moved from the aqueous phase to the nonaqueous phase. A so-called “fingering” was created by the chloride ion in the nonaqueous phase, which has a similar characteristic found in the aqueous ionic cluster studies.</abstract><cop>United States</cop><pub>American Chemical Society</pub><doi>10.1021/jp991824+</doi><tpages>6</tpages></addata></record> |
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| identifier | ISSN: 1520-6106 |
| ispartof | Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, 1999-09, Vol.103 (39), p.8195-8200 |
| issn | 1520-6106 1089-5647 1520-5207 |
| language | eng |
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| source | American Chemical Society |
| subjects | 40 CHEMISTRY CARBON TETRACHLORIDE CESIUM CHARGED-PARTICLE TRANSPORT CHLORIDES COMPUTERIZED SIMULATION ENVIRONMENTAL SCIENCES INTERFACES IONS WATER |
| title | Computer Simulation Studies of Ion Transport across a Liquid/Liquid Interface |
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