The extent of molecular orientation at liquid/vapor interface of pyridine and its alkyl derivatives by molecular dynamics simulation

2011 ◽  
Vol 134 (7) ◽  
pp. 074707 ◽  
Author(s):  
Mohammad Hadi Ghatee ◽  
Amin Reza Zolghadr ◽  
Fatemeh Moosavi ◽  
Leila Pakdel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Orientation ◽  
Dynamics Simulation ◽  
Vapor Interface ◽  
Alkyl Derivatives ◽  
Liquid Vapor

A molecular dynamics simulation of the Lennard‐Jones liquid–vapor interface

1988 ◽  
Vol 89 (6) ◽  
pp. 3789-3792 ◽  
Author(s):  
M. J. P. Nijmeijer ◽  
A. F. Bakker ◽  
C. Bruin ◽  
J. H. Sikkenk
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Vapor Interface ◽  
Lennard Jones ◽  
Liquid Vapor

Investigation of Fractional Characteristic of Molecular Motion by Molecular Dynamics Simulation

2004 ◽  
Author(s):  
Chao Liu ◽  
Liming Wan ◽  
Xinming Zhang ◽  
Danling Zeng
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Vapor Phase ◽  
Molecular Motion ◽  
Mean Free Path ◽  
Dynamics Simulation ◽  
Fractional Dimension ◽  
Time Step ◽  
Vapor Interface ◽  
Liquid Vapor

Molecular dynamics simulation (MDS) is adopted to investigate the characteristic of fractional motion of molecules in liquid phase, vapor phase and liquid-vapor interface in the paper. Based on the theory of mean free path and Shannon sampling theorem, the way to determine a universal criterion of time step of simulation is presented. It is shown that there exists difference in the regular pattern of molecular motion in the state of liquid and vapor phase. The fractional features are different for different matter states. Under the condition of same temperature, the characteristic fractional number of molecular motion in liquid state is greater than one in vapor state. It is shown that the fractional dimension numbers in the X, Y and Z direction of the liquid-vapor interface are different. This proves that the liquid-vapor interface has anisotropic character.

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.

Interfacial Structure of Toluene at an Ionic Liquid/Vapor Interface: A Molecular Dynamics Simulation Investigation

2015 ◽  
Vol 119 (18) ◽  
pp. 9966-9972 ◽  
Author(s):  
Francois Delaunay ◽  
Alfredo-Santiago Rodriguez-Castillo ◽  
Annabelle Couvert ◽  
Abdeltif Amrane ◽  
Pierre-Francois Biard ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Interfacial Structure ◽  
Dynamics Simulation ◽  
Vapor Interface ◽  
Liquid Vapor
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