Aqueous sodium hydroxide (NaOH) solutions at high pressure and temperature: insights fromin situRaman spectroscopy andab initiomolecular dynamics simulations

2018 ◽  
Vol 20 (33) ◽  
pp. 21629-21639 ◽  
Author(s):  
Johannes Stefanski ◽  
Christian Schmidt ◽  
Sandro Jahn
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
First Principles ◽  
Diamond Anvil Cell ◽  
Aqueous Sodium Hydroxide ◽  
High Pressure And Temperature ◽  
Aqueous Sodium ◽  
Structure And Dynamics ◽  
Diamond Anvil ◽  
Dynamics Simulations

Hydrothermal diamond anvil cell experiments in combination with Raman spectroscopy and first principles molecular dynamics simulations were performed to investigate the structure and dynamics of aqueous NaOH solutions for temperatures up to 700 °C and pressures up to 850 MPa.

Benchmarking Polarizable Molecular Dynamics Simulations of Aqueous Sodium Hydroxide by Diffraction Measurements†

2009 ◽  
Vol 113 (16) ◽  
pp. 4022-4027 ◽  
Author(s):  
Robert Vácha ◽  
Tunde Megyes ◽  
Imre Bakó ◽  
László Pusztai ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Sodium Hydroxide ◽  
Aqueous Sodium Hydroxide ◽  
Aqueous Sodium ◽  
Dynamics Simulations

Molecular dynamics simulations of nanocarbons at high pressure and temperature

Carbon ◽  
2009 ◽  
Vol 47 (15) ◽  
pp. 3392-3402 ◽  
Author(s):  
G. Chevrot ◽  
E. Bourasseau ◽  
N. Pineau ◽  
J.-B. Maillet
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Molecular Dynamics Simulations ◽  
High Pressure And Temperature ◽  
Dynamics Simulations
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