Computation of the Dissociation Temperature of TBAB Semiclathrate in an Aqueous Solution Using Molecular Simulations

2020 ◽  
Vol 124 (41) ◽  
pp. 9195-9203
Author(s):  
Shivanand Kumar Veesam ◽  
Sudeep N. Punnathanam
Keyword(s):  
Aqueous Solution ◽  
Molecular Simulations ◽  
Dissociation Temperature

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.

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.

scholarly journals Molecular-dynamics simulations of urea nucleation from aqueous solution

2014 ◽  
Vol 112 (1) ◽  
pp. E6-E14 ◽  
Author(s):  
Matteo Salvalaglio ◽  
Claudio Perego ◽  
Federico Giberti ◽  
Marco Mazzotti ◽  
Michele Parrinello
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Molecular Simulations ◽  
Finite Size ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Science And Engineering ◽  
Finite Size Effects ◽  
Dynamics Simulations ◽  
Insight Into

Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete.

Nanomaterial-oriented molecular simulations of ion behaviour in aqueous solution under nanoconfinement

2016 ◽  
Vol 42 (10) ◽  
pp. 784-798 ◽  
Author(s):  
Yudan Zhu ◽  
Yang Ruan ◽  
Yumeng Zhang ◽  
Linghong Lu ◽  
Xiaohua Lu
Keyword(s):  
Aqueous Solution ◽  
Molecular Simulations

Adsorption from oversaturated aqueous solution: Mean force molecular simulations

AIChE Journal ◽  
2008 ◽  
Vol 54 (9) ◽  
pp. 2479-2486 ◽  
Author(s):  
Rupert Tscheliessnig ◽  
Lukas Geyrhofer ◽  
Martin Wendland ◽  
Johann Fischer
Keyword(s):  
Aqueous Solution ◽  
Molecular Simulations

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

ChemInform Abstract: Nanomaterial-oriented Molecular Simulations of Ion Behaviour in Aqueous Solution under Nanoconfinement

ChemInform ◽  
2016 ◽  
Vol 47 (45) ◽  
Author(s):  
Yudan Zhu ◽  
Yang Ruan ◽  
Yumeng Zhang ◽  
Linghong Lu ◽  
Xiaohua Lu
Keyword(s):  
Aqueous Solution ◽  
Molecular Simulations

Structures Formed by Cryoprotective Agents Used in Freezc-Etching

1971 ◽  
Vol 29 ◽  
pp. 448-449
Author(s):  
G. G. Cocks ◽  
C. E. Cluthe
Keyword(s):  
Aqueous Solution ◽  
Polyethylene Oxide ◽  
Liquid Nitrogen Temperature ◽  
Ice Crystals ◽  
Etching Technique ◽  
Structural Constituent ◽  
Cryoprotective Agents ◽  
Quick Freezing ◽  
Freeze Etching ◽  
Fractured Surface

The freeze etching technique is potentially useful for examining dilute solutions or suspensions of macromolecular materials. Quick freezing of aqueous solutions in Freon or propane at or near liquid nitrogen temperature produces relatively large ice crystals and these crystals may damage the structures to be examined. Cryoprotective agents may reduce damage to the specimem, hut their use often results in the formation of a different set of specimem artifacts.In a study of the structure of polyethylene oxide gels glycerol and sucrose were used as cryoprotective agents. The experiments reported here show some of the structures which can appear when these cryoprotective agents are used.Figure 1 shows a fractured surface of a frozen 25% aqueous solution of sucrose. The branches of dendritic ice crystals surrounded hy ice-sucrose eutectic can be seen. When this fractured surface is etched the ice in the dendrites sublimes giving the type of structure shown in Figure 2. The ice-sucrose eutectic etches much more slowly. It is the smooth continuous structural constituent surrounding the branches of the dendrites.

Preparation and characterisation of vanadium pentoxide supported rhodium catalyst

1988 ◽  
Vol 46 ◽  
pp. 946-947
Author(s):  
A. Legrouri
Keyword(s):  
Aqueous Solution ◽  
Thermal Decomposition ◽  
Physicochemical Properties ◽  
Surface Area ◽  
Vanadium Pentoxide ◽  
High Purity ◽  
Gas Adsorption ◽  
Rhodium Catalyst ◽  
Optical Methods ◽  
Reducible Oxides

The industrial importance of metal catalysts supported on reducible oxides has stimulated considerable interest during the last few years. This presentation reports on the study of the physicochemical properties of metallic rhodium supported on vanadium pentoxide (Rh/V2O5). Electron optical methods, in conjunction with other techniques, were used to characterise the catalyst before its use in the hydrogenolysis of butane; a reaction for which Rh metal is known to be among the most active catalysts.V2O5 powder was prepared by thermal decomposition of high purity ammonium metavanadate in air at 400 °C for 2 hours. Previous studies of the microstructure of this compound, by HREM, SEM and gas adsorption, showed it to be non— porous with a very low surface area of 6m2/g3. The metal loading of the catalyst used was lwt%Rh on V2Q5. It was prepared by wet impregnating the support with an aqueous solution of RhCI3.3H2O.

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