Simulations of Ionic Liquids, Solutions, and Surfaces
We have been using atomistic simulation for the last 10 years to study properties of imidazolium-based ionic liquids. Studies of dissolved molecules show the importance of electrostatic interactions in both aromatic and hydrogen-bonding solutes. However, the local structure strongly depends upon ion...
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| Veröffentlicht in: | Accounts of chemical research 2007-11, Vol.40 (11), p.1138-1145 |
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| container_title | Accounts of chemical research |
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| creator | Lynden-Bell, Ruth M Del Pópolo, Mario G Youngs, Tristan G. A Kohanoff, Jorge Hanke, Christof G Harper, Jason B Pinilla, Carlos C |
| description | We have been using atomistic simulation for the last 10 years to study properties of imidazolium-based ionic liquids. Studies of dissolved molecules show the importance of electrostatic interactions in both aromatic and hydrogen-bonding solutes. However, the local structure strongly depends upon ion–ion and solute–solvent interactions. We find interesting local alignments of cations at the gas–liquid and solid–liquid interfaces, which give a potential drop through the surface. If the solid interface is charged, this charge is strongly screened over distances of a few nanometres and this screening decays on a fast time scale. We have studied the sensitivity of the liquid structure to force-field parameters and show that results from ab initio simulations can be used in the development of force fields. |
| doi_str_mv | 10.1021/ar700065s |
| format | Article |
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We have studied the sensitivity of the liquid structure to force-field parameters and show that results from ab initio simulations can be used in the development of force fields.</description><identifier>ISSN: 0001-4842</identifier><identifier>EISSN: 1520-4898</identifier><identifier>DOI: 10.1021/ar700065s</identifier><identifier>PMID: 17914887</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Cations - chemistry ; Computer Simulation ; Imidazolines - chemistry ; Ionic Liquids - chemistry ; Models, Chemical ; Models, Molecular ; Quantum Theory ; Sensitivity and Specificity ; Solutions - chemistry ; Surface Properties</subject><ispartof>Accounts of chemical research, 2007-11, Vol.40 (11), p.1138-1145</ispartof><rights>Copyright © 2007 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a417t-fee95977578287a4bf13dfd20150f283600754d10422ceefdbd942b4d8d2f9573</citedby><cites>FETCH-LOGICAL-a417t-fee95977578287a4bf13dfd20150f283600754d10422ceefdbd942b4d8d2f9573</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/ar700065s$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ar700065s$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/17914887$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Lynden-Bell, Ruth M</creatorcontrib><creatorcontrib>Del Pópolo, Mario G</creatorcontrib><creatorcontrib>Youngs, Tristan G. 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If the solid interface is charged, this charge is strongly screened over distances of a few nanometres and this screening decays on a fast time scale. We have studied the sensitivity of the liquid structure to force-field parameters and show that results from ab initio simulations can be used in the development of force fields.</description><subject>Cations - chemistry</subject><subject>Computer Simulation</subject><subject>Imidazolines - chemistry</subject><subject>Ionic Liquids - chemistry</subject><subject>Models, Chemical</subject><subject>Models, Molecular</subject><subject>Quantum Theory</subject><subject>Sensitivity and Specificity</subject><subject>Solutions - chemistry</subject><subject>Surface Properties</subject><issn>0001-4842</issn><issn>1520-4898</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNptkE1LwzAcxoMobk4PfgHpRUFYNUmTJj3K8GVScNB58RLSJoHMrt2SBvTb29kxL57-L8-P54EHgEsE7xDE6F46BiFMqT8CY0QxjAnP-DEY90_U7wSPwJn3q_7EJGWnYIRYhgjnbAxoYdehlp1tGx-1Jpq3ja2i3G6DVX4aFW0dfrVpJBsVFcEZWWl_Dk6MrL2-2M8JeH96XM5e4vzteT57yGNJEOtio3VGM8Yo45gzSUqDEmUUhohCg3mSQsgoUQgSjCutjSpVRnBJFFfYZJQlE3Az-G5cuw3ad2JtfaXrWja6DV6knGKMCOnB2wGsXOu900ZsnF1L9y0QFLuOxKGjnr3am4ZyrdUfuS-lB-IBsL7TXwdduk-RsoRRsVwUgrwu82TxkYhd-PXAy8qLVRtc03fyT_APxd563g</recordid><startdate>20071101</startdate><enddate>20071101</enddate><creator>Lynden-Bell, Ruth M</creator><creator>Del Pópolo, Mario G</creator><creator>Youngs, Tristan G. 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We find interesting local alignments of cations at the gas–liquid and solid–liquid interfaces, which give a potential drop through the surface. If the solid interface is charged, this charge is strongly screened over distances of a few nanometres and this screening decays on a fast time scale. We have studied the sensitivity of the liquid structure to force-field parameters and show that results from ab initio simulations can be used in the development of force fields.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>17914887</pmid><doi>10.1021/ar700065s</doi><tpages>8</tpages></addata></record> |
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| ispartof | Accounts of chemical research, 2007-11, Vol.40 (11), p.1138-1145 |
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| source | ACS Publications; MEDLINE |
| subjects | Cations - chemistry Computer Simulation Imidazolines - chemistry Ionic Liquids - chemistry Models, Chemical Models, Molecular Quantum Theory Sensitivity and Specificity Solutions - chemistry Surface Properties |
| title | Simulations of Ionic Liquids, Solutions, and Surfaces |
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