Effect of interionic interactions on the structure and dynamics of ionic solvation shells in aqueous electrolyte solutions
We have performed molecular dynamics (MD) simulations to explore the structure and dynamics of the ionic solvation shells of alkali ions and halide ions in aqueous solution. Several structural and dynamical properties such as radial distribution functions (RDFs), diffusivity, velocity autocorrelatio...
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| Veröffentlicht in: | RSC advances 2016-01, Vol.6 (115), p.114666-114675 |
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| creator | Kumar, Parveen Bharadwaj, Mridula Dixit Yashonath, S. |
| description | We have performed molecular dynamics (MD) simulations to explore the structure and dynamics of the ionic solvation shells of alkali ions and halide ions in aqueous solution. Several structural and dynamical properties such as radial distribution functions (RDFs), diffusivity, velocity autocorrelation function (VACF),
etc.
are computed to obtain a microscopic picture of solvation. In addition, we have examined the effect of counter ions on the solvation structure of ions. We have also calculated the mean residence time (MRT) of solvent molecules in the first solvation shell (FSS) using a stable states picture (SSP) approach. The results from this work can provide a microscopic picture of the underlying mechanisms which play an important role in determining macroscopic properties in electrolyte solutions. |
| doi_str_mv | 10.1039/C6RA26819F |
| format | Article |
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etc.
are computed to obtain a microscopic picture of solvation. In addition, we have examined the effect of counter ions on the solvation structure of ions. We have also calculated the mean residence time (MRT) of solvent molecules in the first solvation shell (FSS) using a stable states picture (SSP) approach. The results from this work can provide a microscopic picture of the underlying mechanisms which play an important role in determining macroscopic properties in electrolyte solutions.</description><identifier>ISSN: 2046-2069</identifier><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/C6RA26819F</identifier><language>eng</language><subject>Aqueous electrolytes ; Computer simulation ; Dynamics ; Mathematical models ; Molecular dynamics ; Molecular structure ; Pictures ; Solvation</subject><ispartof>RSC advances, 2016-01, Vol.6 (115), p.114666-114675</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c264t-bd1ce1087b7d7aaaece86dbb86e47aa57e82700f83f35cd0066783ec0da968e73</citedby><cites>FETCH-LOGICAL-c264t-bd1ce1087b7d7aaaece86dbb86e47aa57e82700f83f35cd0066783ec0da968e73</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids></links><search><creatorcontrib>Kumar, Parveen</creatorcontrib><creatorcontrib>Bharadwaj, Mridula Dixit</creatorcontrib><creatorcontrib>Yashonath, S.</creatorcontrib><title>Effect of interionic interactions on the structure and dynamics of ionic solvation shells in aqueous electrolyte solutions</title><title>RSC advances</title><description>We have performed molecular dynamics (MD) simulations to explore the structure and dynamics of the ionic solvation shells of alkali ions and halide ions in aqueous solution. Several structural and dynamical properties such as radial distribution functions (RDFs), diffusivity, velocity autocorrelation function (VACF),
etc.
are computed to obtain a microscopic picture of solvation. In addition, we have examined the effect of counter ions on the solvation structure of ions. We have also calculated the mean residence time (MRT) of solvent molecules in the first solvation shell (FSS) using a stable states picture (SSP) approach. The results from this work can provide a microscopic picture of the underlying mechanisms which play an important role in determining macroscopic properties in electrolyte solutions.</description><subject>Aqueous electrolytes</subject><subject>Computer simulation</subject><subject>Dynamics</subject><subject>Mathematical models</subject><subject>Molecular dynamics</subject><subject>Molecular structure</subject><subject>Pictures</subject><subject>Solvation</subject><issn>2046-2069</issn><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNpNUE1LAzEQDaJgqb34C3IUYTXJbpPssZTWCgVB9Lxkk1m6st3UTFaov95sK-gc5gPee_NmCLnl7IGzvHxcyteFkJqX6wsyEayQmWCyvPzXX5MZ4gdLIedcSD4h36umARupb2jbRwit71t7bo2NaULqexp3QDGGwcYhADW9o-7Ym31r8UQ8cdB3X2ZkUNxB12ESoeZzAD8ghS7tCL47Rhhxw0n4hlw1pkOY_dYpeV-v3pabbPvy9LxcbDMrZBGz2nELnGlVK6eMMWBBS1fXWkKR5rkCLRRjjc6bfG5dOk0qnYNlzpRSg8qn5O6sewg--cFY7Vu0yaLpR3MVL1khipRlgt6foTZ4xABNdQjt3oRjxVk1_rj6-3H-AxtOce0</recordid><startdate>20160101</startdate><enddate>20160101</enddate><creator>Kumar, Parveen</creator><creator>Bharadwaj, Mridula Dixit</creator><creator>Yashonath, S.</creator><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20160101</creationdate><title>Effect of interionic interactions on the structure and dynamics of ionic solvation shells in aqueous electrolyte solutions</title><author>Kumar, Parveen ; Bharadwaj, Mridula Dixit ; Yashonath, S.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c264t-bd1ce1087b7d7aaaece86dbb86e47aa57e82700f83f35cd0066783ec0da968e73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Aqueous electrolytes</topic><topic>Computer simulation</topic><topic>Dynamics</topic><topic>Mathematical models</topic><topic>Molecular dynamics</topic><topic>Molecular structure</topic><topic>Pictures</topic><topic>Solvation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kumar, Parveen</creatorcontrib><creatorcontrib>Bharadwaj, Mridula Dixit</creatorcontrib><creatorcontrib>Yashonath, S.</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kumar, Parveen</au><au>Bharadwaj, Mridula Dixit</au><au>Yashonath, S.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effect of interionic interactions on the structure and dynamics of ionic solvation shells in aqueous electrolyte solutions</atitle><jtitle>RSC advances</jtitle><date>2016-01-01</date><risdate>2016</risdate><volume>6</volume><issue>115</issue><spage>114666</spage><epage>114675</epage><pages>114666-114675</pages><issn>2046-2069</issn><eissn>2046-2069</eissn><abstract>We have performed molecular dynamics (MD) simulations to explore the structure and dynamics of the ionic solvation shells of alkali ions and halide ions in aqueous solution. Several structural and dynamical properties such as radial distribution functions (RDFs), diffusivity, velocity autocorrelation function (VACF),
etc.
are computed to obtain a microscopic picture of solvation. In addition, we have examined the effect of counter ions on the solvation structure of ions. We have also calculated the mean residence time (MRT) of solvent molecules in the first solvation shell (FSS) using a stable states picture (SSP) approach. The results from this work can provide a microscopic picture of the underlying mechanisms which play an important role in determining macroscopic properties in electrolyte solutions.</abstract><doi>10.1039/C6RA26819F</doi><tpages>10</tpages></addata></record> |
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| ispartof | RSC advances, 2016-01, Vol.6 (115), p.114666-114675 |
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| source | Royal Society Of Chemistry Journals 2008- |
| subjects | Aqueous electrolytes Computer simulation Dynamics Mathematical models Molecular dynamics Molecular structure Pictures Solvation |
| title | Effect of interionic interactions on the structure and dynamics of ionic solvation shells in aqueous electrolyte solutions |
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