Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization

2020 ◽  
Vol 22 (19) ◽  
pp. 10438-10446 ◽  
Author(s):  
Fabrizio Creazzo ◽  
Simone Pezzotti ◽  
Sana Bougueroua ◽  
Alessandra Serva ◽  
Jiri Sponer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Homogeneous Field ◽  
Water Interface ◽  
Surface Plane ◽  
Air Water Interface ◽  
Dynamics Simulations ◽  
Enhanced Conductivity

DFT-based molecular dynamics simulations of the electrified air–liquid water interface are presented, where a homogeneous field is applied parallel to the surface plane (i.e. parallel to the 2D-HBonded-Network/2DN).

Behavior of β-Amyloid 1−16 at the Air−Water Interface at Varying pH by Nonlinear Spectroscopy and Molecular Dynamics Simulations

2011 ◽  
Vol 115 (23) ◽  
pp. 5873-5880 ◽  
Author(s):  
Abigail E. Miller ◽  
Poul B. Petersen ◽  
Christopher W. Hollars ◽  
Richard J. Saykally ◽  
Jan Heyda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nonlinear Spectroscopy ◽  
Water Interface ◽  
Air Water Interface ◽  
Β Amyloid ◽  
Dynamics Simulations

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.

scholarly journals The Air-Water Interface Stabilises Alpha-Helical Conformations of the Insulin B-Chain

2019 ◽  
Author(s):  
David Cheung
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bulk Solution ◽  
Water Interface ◽  
Helical Structures ◽  
Air Water Interface ◽  
Dynamics Simulations

Using enhanced molecular dynamics simulations the structure of the insulin B-chain was investigated at the air-water interface and in bulk solution. Significant differences in the conformational behaviour between these environments were found, with the air-water interface stabilising the formation of alpha-helical structures.

The Air-Water Interface Stabilises Alpha-Helical Conformations of the Insulin B-Chain

2019 ◽  
Author(s):  
David Cheung
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bulk Solution ◽  
Water Interface ◽  
Helical Structures ◽  
Air Water Interface ◽  
Dynamics Simulations

Using enhanced molecular dynamics simulations the structure of the insulin B-chain was investigated at the air-water interface and in bulk solution. Significant differences in the conformational behaviour between these environments were found, with the air-water interface stabilising the formation of alpha-helical structures.

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