Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation Study
We present the result of molecular dynamics (MD) simulations to calculate the molar conductivity Λm= λNa++ λCl− of NaCl in SPC/E water at 25°C as a function of NaCl concentration (c) using Ewald sums employing a velocity Verlet algorithm. It is found that the MD result for Λm with Ewald sum paramete...
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Wiley
2020-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2020/6661196 |
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| author | Song Hi Lee |
| author_facet | Song Hi Lee |
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| description | We present the result of molecular dynamics (MD) simulations to calculate the molar conductivity Λm= λNa++ λCl− of NaCl in SPC/E water at 25°C as a function of NaCl concentration (c) using Ewald sums employing a velocity Verlet algorithm. It is found that the MD result for Λm with Ewald sum parameter κ = 0.10 Å−1 gives the closest one to the experimental data and that the obtained radial distribution functions gii(r) with κ = 0.10 Å−1 show a dramatic change with a very deep minimum of gNaCl(r) and, as a result, sharp maxima of gNaNa(r) and gClCl(r) at the distance 9.95 Å, which indicates a characteristic of ionic atmosphere, the basis of the Debye–Hückel theory of ionic solutions. The static and dynamic properties of NaCl (aq) solutions are analyzed in terms of radial distribution functions, hydration numbers, coordination numbers around Na+ and Cl−, residence times of water around Na+ and Cl−, water diffusion, and ion-ion electrostatic energies to explain the behavior of the molar conductivity Λm of NaCl obtained from our MD simulations. |
| format | Article |
| id | doaj-art-91dcfb5158da496bb507c1550d154624 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2020-01-01 |
| publisher | Wiley |
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| series | Journal of Chemistry |
| spelling | doaj-art-91dcfb5158da496bb507c1550d1546242025-02-03T06:05:29ZengWileyJournal of Chemistry2090-90632090-90712020-01-01202010.1155/2020/66611966661196Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation StudySong Hi Lee0Chemistry Institute for Functional Materials, Pusan National University, Pusan, Republic of KoreaWe present the result of molecular dynamics (MD) simulations to calculate the molar conductivity Λm= λNa++ λCl− of NaCl in SPC/E water at 25°C as a function of NaCl concentration (c) using Ewald sums employing a velocity Verlet algorithm. It is found that the MD result for Λm with Ewald sum parameter κ = 0.10 Å−1 gives the closest one to the experimental data and that the obtained radial distribution functions gii(r) with κ = 0.10 Å−1 show a dramatic change with a very deep minimum of gNaCl(r) and, as a result, sharp maxima of gNaNa(r) and gClCl(r) at the distance 9.95 Å, which indicates a characteristic of ionic atmosphere, the basis of the Debye–Hückel theory of ionic solutions. The static and dynamic properties of NaCl (aq) solutions are analyzed in terms of radial distribution functions, hydration numbers, coordination numbers around Na+ and Cl−, residence times of water around Na+ and Cl−, water diffusion, and ion-ion electrostatic energies to explain the behavior of the molar conductivity Λm of NaCl obtained from our MD simulations.http://dx.doi.org/10.1155/2020/6661196 |
| spellingShingle | Song Hi Lee Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation Study Journal of Chemistry |
| title | Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation Study |
| title_full | Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation Study |
| title_fullStr | Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation Study |
| title_full_unstemmed | Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation Study |
| title_short | Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation Study |
| title_sort | dynamic and static properties of aqueous nacl solutions at 25°c as a function of nacl concentration a molecular dynamics simulation study |
| url | http://dx.doi.org/10.1155/2020/6661196 |
| work_keys_str_mv | AT songhilee dynamicandstaticpropertiesofaqueousnaclsolutionsat25casafunctionofnaclconcentrationamoleculardynamicssimulationstudy |