Liquid/Vapor Interface of Dimethyl Carbonate–Methanol Binary Mixtures Investigated by Sum Frequency Generation Vibrational Spectroscopy and Molecular Dynamics Simulation

2020 ◽  
Vol 124 (20) ◽  
pp. 4211-4221
Author(s):  
Jian Hou ◽  
Guanlun Sun ◽  
Jianchuan Liu ◽  
Xin Gao ◽  
Xianyi Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Binary Mixtures ◽  
Vibrational Spectroscopy ◽  
Dimethyl Carbonate ◽  
Sum Frequency Generation ◽  
Dynamics Simulation ◽  
Vapor Interface ◽  
Sum Frequency ◽  
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.

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