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Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics
The properties of an aqueous solution of NaNO 2 were studied by classical molecular dynamics based on the newly performed parameterization of the interaction potential of the ion with water molecules. It was shown that the first hydration shell around the ion has a radius of at least 3.8 Å, and the...
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| Published in: | Russian Journal of Physical Chemistry A 2022-07, Vol.96 (7), p.1439-1444 |
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| Language: | English |
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| container_issue | 7 |
| container_start_page | 1439 |
| container_title | Russian Journal of Physical Chemistry A |
| container_volume | 96 |
| creator | Tararushkin, E. V. |
| description | The properties of an aqueous solution of NaNO
2
were studied by classical molecular dynamics based on the newly performed parameterization of the interaction potential of the
ion with water molecules. It was shown that the first hydration shell around the
ion has a radius of at least 3.8 Å, and the weakest hydrogen bonds formed between the H
2
O molecules and the nitrogen atom of the
ion. Because of weaker hydrogen bonds, the orientational relaxation times of
ions in solution are shorter than those of H
2
O molecules. The self-diffusion coefficient of
is greater than that of Na
+
, which agrees with the experimental data. The vibrational properties of the hydrated
ion, studied using the power spectrum of atomic vibrations, showed insignificant deviations from the experimental data. |
| doi_str_mv | 10.1134/S0036024422070305 |
| format | article |
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2
were studied by classical molecular dynamics based on the newly performed parameterization of the interaction potential of the
ion with water molecules. It was shown that the first hydration shell around the
ion has a radius of at least 3.8 Å, and the weakest hydrogen bonds formed between the H
2
O molecules and the nitrogen atom of the
ion. Because of weaker hydrogen bonds, the orientational relaxation times of
ions in solution are shorter than those of H
2
O molecules. The self-diffusion coefficient of
is greater than that of Na
+
, which agrees with the experimental data. The vibrational properties of the hydrated
ion, studied using the power spectrum of atomic vibrations, showed insignificant deviations from the experimental data.</description><identifier>ISSN: 0036-0244</identifier><identifier>EISSN: 1531-863X</identifier><identifier>DOI: 10.1134/S0036024422070305</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Aqueous solutions ; Bonding strength ; Chemistry ; Chemistry and Materials Science ; Diffusion coefficient ; Hydrogen bonds ; In Memory of G.a. Martynov ; Molecular dynamics ; Parameterization ; Physical Chemistry ; Self diffusion ; Sodium nitrite</subject><ispartof>Russian Journal of Physical Chemistry A, 2022-07, Vol.96 (7), p.1439-1444</ispartof><rights>Pleiades Publishing, Ltd. 2022. ISSN 0036-0244, Russian Journal of Physical Chemistry A, 2022, Vol. 96, No. 7, pp. 1439–1444. © Pleiades Publishing, Ltd., 2022. Russian Text © The Author(s), 2022, published in Zhurnal Fizicheskoi Khimii, 2022, Vol. 96, No. 7, pp. 1004–1009.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c246t-a7f357aa5c1d8e0c185691b7c11b8f04455489a0847d01276d5a3258ee0d52373</citedby><cites>FETCH-LOGICAL-c246t-a7f357aa5c1d8e0c185691b7c11b8f04455489a0847d01276d5a3258ee0d52373</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27923,27924</link.rule.ids></links><search><creatorcontrib>Tararushkin, E. V.</creatorcontrib><title>Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics</title><title>Russian Journal of Physical Chemistry A</title><addtitle>Russ. J. Phys. Chem</addtitle><description>The properties of an aqueous solution of NaNO
2
were studied by classical molecular dynamics based on the newly performed parameterization of the interaction potential of the
ion with water molecules. It was shown that the first hydration shell around the
ion has a radius of at least 3.8 Å, and the weakest hydrogen bonds formed between the H
2
O molecules and the nitrogen atom of the
ion. Because of weaker hydrogen bonds, the orientational relaxation times of
ions in solution are shorter than those of H
2
O molecules. The self-diffusion coefficient of
is greater than that of Na
+
, which agrees with the experimental data. The vibrational properties of the hydrated
ion, studied using the power spectrum of atomic vibrations, showed insignificant deviations from the experimental data.</description><subject>Aqueous solutions</subject><subject>Bonding strength</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Diffusion coefficient</subject><subject>Hydrogen bonds</subject><subject>In Memory of G.a. Martynov</subject><subject>Molecular dynamics</subject><subject>Parameterization</subject><subject>Physical Chemistry</subject><subject>Self diffusion</subject><subject>Sodium nitrite</subject><issn>0036-0244</issn><issn>1531-863X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp1kEtPwzAQhC0EEqXwA7hZ4trA-hWnx6o8pdIiFRC3aOs4KCWNix0f-u9JVBAHxGkP881odgg5Z3DJmJBXSwCRApeSc9AgQB2QAVOCJVkq3g7JoJeTXj8mJyGsAaSUTA7Ix7L10bTRYz2i17sGN5UZUWwK-lqtPLaVa7CmT95trW8rG6gr6RznC04nn9G6GOjS1bHHaOndhk5rDKEynefR1dbEGv1PbDglRyXWwZ593yF5ub15nt4ns8Xdw3QySwyXaZugLoXSiMqwIrNgWKbSMVtpw9gqK7viSslsjJBJXQDjOi0UCq4ya6FQXGgxJBf73K13XcnQ5msXffdHyLkGJbkaS9lRbE8Z70Lwtsy3vtqg3-UM8n7T_M-mnYfvPaFjm3frf5P_N30BEKp3eA</recordid><startdate>20220701</startdate><enddate>20220701</enddate><creator>Tararushkin, E. V.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20220701</creationdate><title>Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics</title><author>Tararushkin, E. V.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c246t-a7f357aa5c1d8e0c185691b7c11b8f04455489a0847d01276d5a3258ee0d52373</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Aqueous solutions</topic><topic>Bonding strength</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Diffusion coefficient</topic><topic>Hydrogen bonds</topic><topic>In Memory of G.a. Martynov</topic><topic>Molecular dynamics</topic><topic>Parameterization</topic><topic>Physical Chemistry</topic><topic>Self diffusion</topic><topic>Sodium nitrite</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tararushkin, E. V.</creatorcontrib><collection>CrossRef</collection><jtitle>Russian Journal of Physical Chemistry A</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tararushkin, E. V.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics</atitle><jtitle>Russian Journal of Physical Chemistry A</jtitle><stitle>Russ. J. Phys. Chem</stitle><date>2022-07-01</date><risdate>2022</risdate><volume>96</volume><issue>7</issue><spage>1439</spage><epage>1444</epage><pages>1439-1444</pages><issn>0036-0244</issn><eissn>1531-863X</eissn><abstract>The properties of an aqueous solution of NaNO
2
were studied by classical molecular dynamics based on the newly performed parameterization of the interaction potential of the
ion with water molecules. It was shown that the first hydration shell around the
ion has a radius of at least 3.8 Å, and the weakest hydrogen bonds formed between the H
2
O molecules and the nitrogen atom of the
ion. Because of weaker hydrogen bonds, the orientational relaxation times of
ions in solution are shorter than those of H
2
O molecules. The self-diffusion coefficient of
is greater than that of Na
+
, which agrees with the experimental data. The vibrational properties of the hydrated
ion, studied using the power spectrum of atomic vibrations, showed insignificant deviations from the experimental data.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0036024422070305</doi><tpages>6</tpages></addata></record> |
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| identifier | ISSN: 0036-0244 |
| ispartof | Russian Journal of Physical Chemistry A, 2022-07, Vol.96 (7), p.1439-1444 |
| issn | 0036-0244 1531-863X |
| language | eng |
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| source | Springer Link |
| subjects | Aqueous solutions Bonding strength Chemistry Chemistry and Materials Science Diffusion coefficient Hydrogen bonds In Memory of G.a. Martynov Molecular dynamics Parameterization Physical Chemistry Self diffusion Sodium nitrite |
| title | Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics |
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