scholarly journals Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers

2015 ◽  
Vol 17 (21) ◽  
pp. 14036-14044 ◽  
Author(s):  
M.-M. Walz ◽  
C. Caleman ◽  
J. Werner ◽  
V. Ekholm ◽  
D. Lundberg ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Water Vapor ◽  
Surface Structure ◽  
Photoelectron Spectroscopy ◽  
Md Simulation ◽  
Molecular Level ◽  
Vapor Interface ◽  
X Ray ◽  
Surface Behavior

Molecular-level understanding of concentration-dependent changes in the surface structure of different amphiphilic isomers at the water–vapor interface was gained by molecular dynamics (MD) simulation and X-ray photoelectron spectroscopy (XPS).

scholarly journals Succinic acid in aqueous solution: connecting microscopic surface composition and macroscopic surface tension

2014 ◽  
Vol 16 (39) ◽  
pp. 21486-21495 ◽  
Author(s):  
Josephina Werner ◽  
Jan Julin ◽  
Maryam Dalirian ◽  
Nønne L. Prisle ◽  
Gunnar Öhrwall ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Surface Tension ◽  
Succinic Acid ◽  
Photoelectron Spectroscopy ◽  
Surface Composition ◽  
Md Simulations ◽  
Vapor Interface ◽  
X Ray ◽  
Ph Values ◽  
Microscopic Surface

The water–vapor interface of aqueous solutions of succinic acid, where pH values and bulk concentrations were varied, has been studied using surface sensitive X-ray photoelectron spectroscopy (XPS) and molecular dynamics (MD) simulations.

Characterization of the Acetonitrile Aqueous Solution/Vapor Interface by Liquid-Jet X-ray Photoelectron Spectroscopy

2014 ◽  
Vol 118 (50) ◽  
pp. 29378-29388 ◽  
Author(s):  
Kathryn A. Perrine ◽  
Marijke H. C. Van Spyk ◽  
Alexandria M. Margarella ◽  
Bernd Winter ◽  
Manfred Faubel ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Photoelectron Spectroscopy ◽  
Liquid Jet ◽  
Vapor Interface ◽  
X Ray

Molecular level insight on the adsorption of carboxylic acids to oxide nanoparticles in aqueous solution by X-ray photoelectron spectroscopy

2016 ◽  
Vol 52 (58) ◽  
pp. 9040-9043 ◽  
Author(s):  
Giorgia Olivieri ◽  
Alok Goel ◽  
Matthew A. Brown
Keyword(s):  
Aqueous Solution ◽  
Carboxylic Acids ◽  
Chemical Reaction ◽  
Photoelectron Spectroscopy ◽  
Molecular Level ◽  
Oxide Nanoparticles ◽  
X Ray

X-ray photoelectron spectroscopy (XPS) from a liquid microjet is used to follow a chemical reaction at the aqueous-nanoparticle interface.

Molecular Sinkers: X-ray Photoemission and Atomistic Simulations of Benzoic Acid and Benzoate at the Aqueous Solution/Vapor Interface

2012 ◽  
Vol 116 (43) ◽  
pp. 13017-13023 ◽  
Author(s):  
Niklas Ottosson ◽  
Anastasia O. Romanova ◽  
Johan Söderström ◽  
Olle Björneholm ◽  
Gunnar Öhrwall ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Benzoic Acid ◽  
Atomistic Simulations ◽  
Vapor Interface ◽  
X Ray

Structure and water exchange of the hydrated thiosulfate ion in aqueous solution using QMCF MD simulation and large angle X-ray scattering

2014 ◽  
Vol 43 (33) ◽  
pp. 12711-12720 ◽  
Author(s):  
Lars Eklund ◽  
Tomas S. Hofer ◽  
Alexander K. H. Weiss ◽  
Andreas O. Tirler ◽  
Ingmar Persson
Keyword(s):  
Aqueous Solution ◽  
Sulfur Atom ◽  
Md Simulation ◽  
Water Exchange ◽  
Large Angle ◽  
Sulfate Ion ◽  
Simulation Data ◽  
X Ray ◽  
X Ray Scattering ◽  
Hydration Structure

Experimental and simulation data of the thiosulfate ion show large similarities in hydration structure and mechanism with the sulfate ion but with weaker hydration of the terminal sulfur atom in thiosulfate.

scholarly journals Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

2016 ◽  
Vol 144 (15) ◽  
pp. 154704 ◽  
Author(s):  
Giorgia Olivieri ◽  
Krista M. Parry ◽  
Cedric J. Powell ◽  
Douglas J. Tobias ◽  
Matthew A. Brown
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Quantitative Interpretation ◽  
X Ray ◽  
Dynamics Simulations

scholarly journals Molecular modeling of post-diffusion stage of biotissue optical clearing under effect of iohexol aqueous solution

2021 ◽  
Vol 2103 (1) ◽  
pp. 012048
Author(s):  
I T Shagautdinova ◽  
A M Likhter ◽  
K V Berezin ◽  
K N Dvoretsky ◽  
V V Nechaev ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Modeling ◽  
Biological Tissues ◽  
Optical Clearing ◽  
X Ray ◽  
Diffusion Stage ◽  
Collagen Peptide ◽  
Main Components

Abstract Interaction of iohexol (Omnipaque), an X-Ray contrast agent, with a mimetic peptide of collagen (GPH)3 as one of the main components of biological tissues has been studied with the use of methods of classical molecular dynamics (GROMACS). Complex molecular modeling of the post-diffusion stage of optical clearing allowed to evaluate such parameters as the average number of hydrogen bonds, formed between the clearing agent and collagen per unit time, and the immersion agent’s effect on changes in the collagen peptide volume. The obtained results are compared with similar results for glycerol, a polyatomic alcohol, and with the existing experimental data on the efficiency of optical clearing of these immersion agents.

scholarly journals Effect of synthesis conditions  on  methylene blue adsorption capacity of electrochemically preparated graphene

2020 ◽  
Vol 9 (3) ◽  
pp. 9-14
Author(s):  
Hao Pham Van ◽  
Linh Ha Xuan ◽  
Oanh Phung Thi ◽  
Hong Phan Ngoc ◽  
Huy Nguyen Nhat ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Methylene Blue ◽  
Adsorption Capacity ◽  
Functional Groups ◽  
Photoelectron Spectroscopy ◽  
Graphene Nanosheets ◽  
Electrochemical Exfoliation ◽  
X Ray ◽  
Synthesis Conditions ◽  
Mb Adsorption

This report presents the effect of synthesis conditions on the synthesis of graphene nanosheets via electrochemical exfoliation method for adsorbing methylene blue from aqueous solution. Oxygen-containing functional groups and defects in the material were characterized by Raman and X-ray photoelectron spectroscopy (XPS). As a result, by using voltage of 15 V, (NH4)2SO4 (5%, 250 mL) and KOH (7.5%, 250 mL), the obtained material showed the highest MB adsorption capacity due to the high densities of oxygen-containing groups and defects comparison to other conditions.

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