Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation Study
Author
Source
Issue
Vol. 2020, Issue 2020 (31 Dec. 2020), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2020-12-09
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Lee, Song Hi. 2020. 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،Vol. 2020, no. 2020, pp.1-11.
https://search.emarefa.net/detail/BIM-1182061
Modern Language Association (MLA)
Lee, Song Hi. 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 No. 2020 (2020), pp.1-11.
https://search.emarefa.net/detail/BIM-1182061
American Medical Association (AMA)
Lee, Song Hi. 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. 2020. Vol. 2020, no. 2020, pp.1-11.
https://search.emarefa.net/detail/BIM-1182061
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1182061