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

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

2016 ◽  
Vol 18 (27) ◽  
pp. 18424-18430 ◽  
Author(s):  
Yujin Tong ◽  
Tobias Kampfrath ◽  
R. Kramer Campen

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.


2020 ◽  
Vol 22 (19) ◽  
pp. 10438-10446 ◽  
Author(s):  
Fabrizio Creazzo ◽  
Simone Pezzotti ◽  
Sana Bougueroua ◽  
Alessandra Serva ◽  
Jiri Sponer ◽  
...  

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).


2012 ◽  
Vol 10 (0) ◽  
pp. 437-440 ◽  
Author(s):  
C. M. Phan ◽  
H. Nakahara ◽  
O. Shibata ◽  
Y. Moroi ◽  
C. V. Nguyen ◽  
...  

2011 ◽  
Vol 115 (23) ◽  
pp. 5873-5880 ◽  
Author(s):  
Abigail E. Miller ◽  
Poul B. Petersen ◽  
Christopher W. Hollars ◽  
Richard J. Saykally ◽  
Jan Heyda ◽  
...  

2014 ◽  
Vol 16 (46) ◽  
pp. 25573-25582 ◽  
Author(s):  
Mirza Galib ◽  
Gabriel Hanna

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


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

1999 ◽  
Vol 36 (4) ◽  
pp. 649-666 ◽  
Author(s):  
Robin W Renaut ◽  
Brian Jones ◽  
Caroline Le Turdu

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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