Molecular Dynamics Simulation of Hydration Structure of KNO3 Electrolyte Solution

2007 ◽  
Vol 20 (1) ◽  
pp. 22-30 ◽  
Author(s):  
Gui-wu Lu ◽  
Ying-feng Li ◽  
Wei Sun ◽  
Chun-xi Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Electrolyte Solution ◽  
Dynamics Simulation ◽  
Hydration Structure

Molecular Dynamics Simulation for the Impact of N-Decanol Surfactants on the Liquid-Vapor Interface of Lithium Bromide Aqueous Solution

2010 ◽  
Author(s):  
Beibei Zhu ◽  
Hongtao Gao
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Electrolyte Solution ◽  
Dynamic Process ◽  
Lithium Bromide ◽  
Dynamics Simulation ◽  
Vapor Interface ◽  
The Impact ◽  
Liquid Vapor

In order to investigate the effect of n-decanol, a kind of alcohol surfactants, on the absorption of water vapor into lithium bromide aqueous solution, this study focused on microscopic structure of the liquid-vapor interface of the electrolyte solution, the impact of n-decanol molecules on the interfacial properties and the absorption dynamic process employing the method of molecular dynamics simulation. The liquid-vapor configuration of lithium bromide aqueous solution added with four concentration of n-decanol can be analyzed by examining the density profile, the radial distribution functions and orientational order parameter. The computed results revealed that n-decanol molecules tended to adsorb at the interface with the methyl group pointing into the vapor phase and hydrophilic hydroxyl group pointing into the liquid phase which do much help to form a hydrogen bond network with water, and the tendency of this kind of preferred orientation became distinct with the increase of the amount of n-decanol. The hydrocarbon chains of n-decanol molecules were inclined to close to stay upright near the interface while the monolayer of n-decanol came into being near the interface. Ions were repelled from the surface. The direct interactions between hydroxyl hydrogen of n-decanol and anion exist, and there are much stronger electrostatic interactions between oxygen of n-decanol and cation. The dynamic process of the absorption of water into aqueous electrolyte solution with or without n-decanol was explored by molecular dynamics simulation under non equilibrium conditions. The simulation results showed that in comparison to the lithium bromide aqueous solution without n-decanol, the electrolyte aqueous solution with n-decanol can absorb more water molecules distinctly for 100 ps.

Molecular dynamics simulation of NH4-montmorillonite interlayer hydration: Structure, energetics, and dynamics

2020 ◽  
Vol 195 ◽  
pp. 105657 ◽  
Author(s):  
Chenliang Peng ◽  
Guanshi Wang ◽  
Lei Qin ◽  
Sihai Luo ◽  
Fanfei Min ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Hydration Structure

scholarly journals Molecular dynamics simulation of electrokinetic flow of an aqueous electrolyte solution in nanochannels

2014 ◽  
Vol 140 (21) ◽  
pp. 214701 ◽  
Author(s):  
Hiroaki Yoshida ◽  
Hideyuki Mizuno ◽  
Tomoyuki Kinjo ◽  
Hitoshi Washizu ◽  
Jean-Louis Barrat
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Electrolyte Solution ◽  
Aqueous Electrolyte ◽  
Dynamics Simulation ◽  
Aqueous Electrolyte Solution ◽  
Electrokinetic Flow
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