Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface

2019 ◽  
Vol 21 (40) ◽  
pp. 22188-22202 ◽  
Author(s):  
Simone Pezzotti ◽  
Daria Ruth Galimberti ◽  
Marie-Pierre Gaigeot
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Interface ◽  
Non Linear ◽  
Dynamics Simulations ◽  
Aqueous Silica

Through the prism of the rather controversial and elusive silica/water interface, ab initio DFT-based molecular dynamics simulations of the structure and non-linear SFG spectroscopy of the interface are analysed.

Molecular dynamics simulations predict an accelerated dissociation of H2CO3 at the air–water interface

2014 ◽  
Vol 16 (46) ◽  
pp. 25573-25582 ◽  
Author(s):  
Mirza Galib ◽  
Gabriel Hanna
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Carbonic Acid ◽  
Bulk Water ◽  
Water Interface ◽  
Air Water Interface ◽  
Dynamics Simulations ◽  
Dissociation Barrier

Ab initio molecular dynamics simulations of carbonic acid (H2CO3) at the air–water interface yield a lower dissociation barrier than in bulk water.

Reactivity of aldehydes at the air–water interface. Insights from molecular dynamics simulations and ab initio calculations

2015 ◽  
Vol 13 (6) ◽  
pp. 1673-1679 ◽  
Author(s):  
Marilia T. C. Martins-Costa ◽  
Francisco F. García-Prieto ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Computer Simulations ◽  
Rate Constant ◽  
Water Interface ◽  
Air Water Interface ◽  
Order Of Magnitude ◽  
Dynamics Simulations

Computer simulations show that solvation effects at the air–water interface significantly influence the chemistry of aldehydes, enhancing for instance the benzaldehyde photolysis rate constant by one order of magnitude.

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