Estimating Thermodynamic Properties by Molecular Dynamics Simulations: The Properties of Fluids at High Pressures and Temperatures

1992 ◽  
pp. 60-78
Author(s):  
D. G. Fraser ◽  
K. Refson
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Molecular Dynamics Simulations ◽  
High Pressures ◽  
High Pressures And Temperatures ◽  
Dynamics Simulations

Molecular Dynamics Simulations on Melting of Aluminum

2013 ◽  
Vol 423-426 ◽  
pp. 935-938 ◽  
Author(s):  
Ji Feng Li ◽  
Xiao Ping Zhao ◽  
Jian Liu
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Molecular Dynamics Simulations ◽  
High Pressures ◽  
Ambient Pressure ◽  
Initial Porosity ◽  
Equilibrium Melting Point ◽  
Porosity Effect ◽  
Dynamics Simulations ◽  
Experimental Melting Point

Molecular dynamics simulations were performed to calculate the melting points of perfect crystalline aluminum to high pressures. Under ambientpressure, there exhibits about 20% superheating before melting compared to the experimental melting point. Under high pressures, thecalculated melting temperature increases with the pressure but at a decreasing rate, which agrees well with the Simon's melting equation. Porosity effect was also studied for aluminum crystals with various initial porosity at ambient pressure, which shows that the equilibrium melting point decreases with the initial porosity as experiments expect.

Prediction of thermodynamic properties for fluid nitrogen with molecular dynamics simulations

1996 ◽  
Vol 17 (6) ◽  
pp. 1349-1363 ◽  
Author(s):  
C. Kriebel ◽  
A. M�ller ◽  
M. Mecke ◽  
J. Winkelmann ◽  
J. Fischer
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Thermodynamic properties of methane/water interface predicted by molecular dynamics simulations

2011 ◽  
Vol 134 (14) ◽  
pp. 144702 ◽  
Author(s):  
Ryuji Sakamaki ◽  
Amadeu K. Sum ◽  
Tetsu Narumi ◽  
Ryo Ohmura ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Molecular Dynamics Simulations ◽  
Water Interface ◽  
Dynamics Simulations

Height-driven structure and thermodynamic properties of confined ionic liquids inside carbon nanochannels from molecular dynamics study

2019 ◽  
Vol 21 (24) ◽  
pp. 12767-12776 ◽  
Author(s):  
Chenlu Wang ◽  
Yanlei Wang ◽  
Yumiao Lu ◽  
Hongyan He ◽  
Feng Huo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Thermodynamic Properties ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

The entropy–height relationship was determined via molecular dynamics simulations, indicating nonmonotonic changes in the thermodynamic properties of confined ionic liquids.

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