scholarly journals Molecular Simulations of Thermodynamic Properties for the System α -Cyclodextrin/Alcohol in Aqueous Solution

2017 ◽  
Vol 89 (10) ◽  
pp. 1306-1314 ◽  
Author(s):  
Daniel Markthaler ◽  
Julia Gebhardt ◽  
Sven Jakobtorweihen ◽  
Niels Hansen
Keyword(s):  
Aqueous Solution ◽  
Thermodynamic Properties ◽  
Molecular Simulations

scholarly journals Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations

2017 ◽  
Vol 19 (10) ◽  
pp. 6909-6920 ◽  
Author(s):  
Tatsuhiko Ohto ◽  
Johannes Hunger ◽  
Ellen H. G. Backus ◽  
Wataru Mizukami ◽  
Mischa Bonn ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
Surface Activity ◽  
Vibrational Spectroscopy ◽  
Biological Function ◽  
Molecular Simulations ◽  
Structure Surface ◽  
Dynamics Simulations ◽  
Hydrophilicity And Hydrophobicity

Vibrational spectroscopy and molecular simulations revealed the hydrophilicity and hydrophobicity of TMAO in aqueous solution.

Thermodynamic properties of new gluconamide-based cationic surfactants in aqueous solution: Experimental and modeling approaches

2013 ◽  
Vol 66 ◽  
pp. 1-8 ◽  
Author(s):  
Bożenna Różycka-Roszak ◽  
Edyta Woźniak ◽  
Paweł Misiak ◽  
Renata Frąckowiak ◽  
Kazimiera A. Wilk
Keyword(s):  
Aqueous Solution ◽  
Thermodynamic Properties ◽  
Cationic Surfactants ◽  
Modeling Approaches

Experiments and Molecular Simulations to Study the Role of Coadsorption of Oil in Corrosion Inhibitor Films in Improving Corrosion Mitigation

CORROSION ◽  
10.5006/3606 ◽  
2020 ◽  
Vol 76 (11) ◽  
Author(s):  
Xueying Ko ◽  
Juan Dominguez Olivo ◽  
Bruce Brown ◽  
Srdjan Nešić ◽  
Sumit Sharma
Keyword(s):  
Aqueous Solution ◽  
Corrosion Inhibitor ◽  
Metal Surfaces ◽  
Laboratory Experiments ◽  
Field Experience ◽  
Molecular Simulations ◽  
Self Assembled Monolayer ◽  
Polar Head ◽  
Self Assembled

While both field experience and laboratory experiments have shown that the efficiency of adsorbed corrosion inhibitor films improves upon exposure of the aqueous solution to a hydrocarbon phase, a credible explanation of these results is lacking. Using a combination of experiments and molecular simulations, this study examines how exposure to oil molecules affects the nature of adsorbed corrosion inhibitor films on metal surfaces. It is found that oil molecules get coadsorbed in the corrosion inhibitor films, making them more hydrophobic, structurally more ordered, and well packed. Corrosion inhibitor molecules with a bulky polar head adsorb in nonplanar, cylinder-like morphologies. Coadsorption of oil molecules changes the morphology of these films to a planar self-assembled monolayer.

Comparison of the thermodynamic properties of structurally related amphiphilic antidepressants in aqueous solution

2001 ◽  
Vol 279 (7) ◽  
pp. 716-720 ◽  
Author(s):  
P. Taboada ◽  
J. M. Ruso ◽  
M. García ◽  
V. Mosquera
Keyword(s):  
Aqueous Solution ◽  
Thermodynamic Properties
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