Metal complexation and ion hydration in low density hydrothermal fluids: Ab initio molecular dynamics simulation of Cu(I) and Au(I) in chloride solutions (25–1000°C, 1–5000bar)

2014 ◽  
Vol 131 ◽  
pp. 196-212 ◽  
Author(s):  
Yuan Mei ◽  
Weihua Liu ◽  
David M. Sherman ◽  
Joël Brugger
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Metal Complexation ◽  
Hydrothermal Fluids ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Low Density ◽  
Ion Hydration ◽  
Chloride Solutions

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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