Molecular dynamics simulations of aqueous NaCl solutions at high pressures and temperatures

1998 ◽  
Vol 151 (1-4) ◽  
pp. 11-19 ◽  
Author(s):  
John P. Brodholt
Keyword(s):  
Molecular Dynamics ◽  
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.

Molecular dynamics: some recent developments in classical and quantum mechanical simulation of minerals

1995 ◽  
Vol 59 (397) ◽  
pp. 597-605 ◽  
Author(s):  
Lidunka Vočadlo ◽  
Atul Patel ◽  
Geoffrey D. Price
Keyword(s):  
Molecular Dynamics ◽  
Finite Temperature ◽  
High Pressures ◽  
Current Status ◽  
Quantum Mechanical ◽  
Empirical Potentials ◽  
Deep Interior ◽  
Recent Developments ◽  
High Pressures And Temperatures ◽  
Dynamics Simulations

AbstractWe review some of the most recent developments in classical and quantum mechanical molecular dynamics simulations, in particular as applied to Earth-forming phases at conditions prevalent in the Earth's deep interior. We pay special attention to the modelling of high pressures and temperatures, elucidating the problems associated with both the classical and quantum approaches in view of the empirical potentials required for the former, and the limitations of finite temperature calculations for the latter. We show the current status of such calculations for major phases such as MgSiO3 perovskite.

Sign in / Sign up

Export Citation Format

Share Document