Molecular dynamics simulation of the six- to four-coordinate pressure-driven transition inMXnanocrystals: Mechanistic consequences ofΣ3grain boundaries in the high-pressure starting structure

2008 ◽  
Vol 78 (2) ◽  
Author(s):  
Benjamin J. Morgan
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Pressure Driven

Molecular Dynamics Simulation of Rarefied Gaseous Flows in Nano-Channels

2013 ◽  
Vol 446-447 ◽  
pp. 12-17
Author(s):  
Zhi Hong Mao ◽  
Fu Bing Bao ◽  
Yuan Lin Huang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Slip Velocity ◽  
Average Velocity ◽  
Single Layer ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Channel Height ◽  
Gaseous Flows ◽  
Pressure Driven

Molecular dynamics simulation method was used to study the rarefied gaseous flows in nanochannels. A pressure-driven force was introduced to drive the gas to flow between two parallel walls. The effects of driven force magnitude and channel height were investigated. The results show that a single layer of gaseous molecules is adsorbed on the wall surface. The density of adsorption layer decreases with the increase of channel height, but doesnt vary with driven force. The velocity profile across the channel has the traditional parabolic shape. The average velocity and gas slip velocity on the wall increase linearly with the increase of pressure-driven force. The gas slip velocity decreases linearly with the increase of channel height. The ratio of slip to average velocity decreases linearly with the increase of channel height.

The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation

2012 ◽  
Vol 116 (35) ◽  
pp. 10876-10884 ◽  
Author(s):  
Yuling Zhao ◽  
Xiaomin Liu ◽  
Xingmei Lu ◽  
Suojiang Zhang ◽  
Jianji Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

scholarly journals Molecular dynamics simulation for thermophysical parameters of sodium chloride solids at high temperature and high pressure

2005 ◽  
Vol 54 (6) ◽  
pp. 2826
Author(s):  
Cui Shou-Xin ◽  
Cai Ling-Cang ◽  
Hu Hai-Quan ◽  
Guo Yong-Xin ◽  
Xiang Shi-Kai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
High Temperature ◽  
Sodium Chloride ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Thermophysical Parameters
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