Understanding the Population, Coordination, and Orientation of Water Species Contributing to the Nonlinear Optical Spectroscopy of the Vapor−Water Interface through Molecular Dynamics Simulations

2006 ◽  
Vol 110 (41) ◽  
pp. 20451-20459 ◽  
Author(s):  
Dave S. Walker ◽  
Dennis K. Hore ◽  
Geraldine L. Richmond
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Optical Spectroscopy ◽  
Nonlinear Optical ◽  
Water Interface ◽  
Nonlinear Optical Spectroscopy ◽  
Dynamics Simulations ◽  
Water Species

scholarly journals Self-assembly and adsorption of cetyltrimethylammonium bromide and didodecyldimethylammonium bromide surfactants at the mica–water interface

Soft Matter ◽  
2019 ◽  
Vol 15 (41) ◽  
pp. 8402-8411 ◽  
Author(s):  
Georgia Tsagkaropoulou ◽  
Finian J. Allen ◽  
Stuart M. Clarke ◽  
Philip J. Camp
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Cetyltrimethylammonium Bromide ◽  
Ionic Surfactants ◽  
Water Interface ◽  
Didodecyldimethylammonium Bromide ◽  
Dynamics Simulations ◽  
Shed Light

Molecular-dynamics simulations are used to explore bilayers formed by simple ionic surfactants at the mica–water interface, and to shed light on experimental observations.

Molecular Dynamics Simulations of Ammonium Surfactant Monolayers at the Heptane/Water Interface

2009 ◽  
Vol 113 (38) ◽  
pp. 12680-12686 ◽  
Author(s):  
Rongliang Wu ◽  
Manli Deng ◽  
Bin Kong ◽  
Yilin Wang ◽  
Xiaozhen Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Interface ◽  
Surfactant Monolayers ◽  
Dynamics Simulations

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

Thermodynamic properties of methane/water interface predicted by molecular dynamics simulations

2011 ◽  
Vol 134 (14) ◽  
pp. 144702 ◽  
Author(s):  
Ryuji Sakamaki ◽  
Amadeu K. Sum ◽  
Tetsu Narumi ◽  
Ryo Ohmura ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Molecular Dynamics Simulations ◽  
Water Interface ◽  
Dynamics Simulations
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