scholarly journals Deprotonation of formic acid in collisions with a liquid water surface studied by molecular dynamics and metadynamics simulations

2016 ◽  
Vol 18 (43) ◽  
pp. 29756-29770 ◽  
Author(s):  
Garold Murdachaew ◽  
Gilbert M. Nathanson ◽  
R. Benny Gerber ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Formic Acid ◽  
Liquid Water ◽  
Water Surface ◽  
Bulk Liquid ◽  
Water Interface ◽  
Air Water Interface

Formic acid has a lower barrier to deprotonation at the air–water interface than in bulk liquid water.

scholarly journals Experimentally probing the libration of interfacial water: the rotational potential of water is stiffer at the air/water interface than in bulk liquid

2016 ◽  
Vol 18 (27) ◽  
pp. 18424-18430 ◽  
Author(s):  
Yujin Tong ◽  
Tobias Kampfrath ◽  
R. Kramer Campen
Keyword(s):  
Liquid Water ◽  
Bulk Liquid ◽  
Interfacial Water ◽  
Water Interface ◽  
Sum Frequency ◽  
Sum Frequency Spectroscopy ◽  
Air Water Interface ◽  
Vibrational Sum Frequency Spectroscopy

Vibrational sum frequency spectroscopy measurements reveal that the libration frequency of interfacial water is significantly higher than bulk liquid water, suggesting that water's rotational potential stiffens on moving from the bulk liquid to the air/water interface.

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).

scholarly journals Surface Potential of MIBC at Air/Water Interface: a Molecular Dynamics Study

2012 ◽  
Vol 10 (0) ◽  
pp. 437-440 ◽  
Author(s):  
C. M. Phan ◽  
H. Nakahara ◽  
O. Shibata ◽  
Y. Moroi ◽  
C. V. Nguyen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Potential ◽  
Water Interface ◽  
Air Water Interface

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.

Structure of Dense Adsorption Layers of Escin at the Air–Water Interface Studied by Molecular Dynamics Simulations

Langmuir ◽  
2019 ◽  
Vol 35 (39) ◽  
pp. 12876-12887 ◽  
Author(s):  
Sonya Tsibranska ◽  
Anela Ivanova ◽  
Slavka Tcholakova ◽  
Nikolai Denkov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Interface ◽  
Air Water Interface ◽  
Dynamics Simulations ◽  
Adsorption Layers

Unified Molecular View of the Air/Water Interface Based on Experimental and Theoretical χ(2)Spectra of an Isotopically Diluted Water Surface

2011 ◽  
Vol 133 (42) ◽  
pp. 16875-16880 ◽  
Author(s):  
Satoshi Nihonyanagi ◽  
Tatsuya Ishiyama ◽  
Touk-kwan Lee ◽  
Shoichi Yamaguchi ◽  
Mischa Bonn ◽  
...  
Keyword(s):  
Water Surface ◽  
Water Interface ◽  
Air Water Interface

Calcite lilypads and ledges at Lorusio Hot Springs, Kenya Rift Valley: travertine precipitation at the air-water interface

1999 ◽  
Vol 36 (4) ◽  
pp. 649-666 ◽  
Author(s):  
Robin W Renaut ◽  
Brian Jones ◽  
Caroline Le Turdu
Keyword(s):  
Water Surface ◽  
Microbial Mats ◽  
Hot Springs ◽  
Water Interface ◽  
Kenya Rift ◽  
Similar Morphology ◽  
Northern Kenya ◽  
Air Water Interface ◽  
Capillary Evaporation ◽  
Outflow Channel

Travertine forming at Lorusio Hot Springs in the northern Kenya Rift is constructed mainly by lilypads and ledges. The lilypads are flat, accretionary structures rooted to the substrate that are composed mostly of platy calcite crystals. They grow outward from a nucleus, subparallel to the water surface, at or just below the air-water interface. Precipitation results from rapid degassing of CO2. Ledges, which have a similar morphology and internal structure, are attached to the margin of a spring pool or outflow channel. As they grow laterally, lilypads and ledges may coalesce with their neighbours to produce thin (1-3 cm) beds of travertine, examples of which are exposed in subfossil deposits at the site. Once established, lilypads and ledges modify the outflow and can act as substrates for precipitation of other minerals and colonization by microbes on their cooler subaerial surfaces. Pore fluids are drawn upward through the lilypads by capillary evaporation. Amorphous silica then precipitates as surficial crusts upon microbial mats or forms spicular microstromatolites, some of which also contain calcite laminae. Efflorescent Na-CO3 salts commonly encrust the drier central platforms of the exposed lilypad. The unusual abundance of lilypads and ledges at Lorusio reflects (i) the low-relief setting and the hydrostatic head, which limit terrace development, and (ii) the high temperature (>75°C) of the waters, which inhibits colonization by microbial mats at crystal growth sites. Similar structures form in cave pools, evaporating brines, and freezing water at sites where precipitation is induced by several processes active at the air-water interface.

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