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Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
(American Institute of Physics, 2014-01)
Equilibrium and dynamical characteristics pertaining to the solvation of the fluorescent probe Coumarin 480 within different confining environments are investigated using molecular dynamics simulations. Three kinds of ...
Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts.
(John Wiley & Sons Ltd., 2019-11-19)
Solvation can significantly modify the adsorption energy of species at surfaces, thereby influencing the performance of electrocatalysts and liquid-phase catalysts. Thus, it is important to understand adsorbate solvation ...
Substantial improvement of electrocatalytic predictions by systematic assessment of solvent effects on adsorption energies
(Elsevier B.V., 2020-01-01)
Electrocatalytic activities are largely determined by the interplay of adsorbates with substrates and solvents. Although capturing the interactions of those three components is usually arduous, here we provide a simple ...
Solubility and Preferential Solvation of Piroxicam in Neat Solvents and Binary Systems
(Oldenbourg Verlag, 2018-02)
The solubilization and solvatochromic behavior of piroxicam (PRX) were analyzed using UV-vis spectroscopy in neat (protic and aprotic) and binary solvent mixtures. The effects of solvent dipolarity/polarizability and ...
A molecular dynamics study of the solvation of carbon dioxide and other compounds in the ionic liquids [emim][B(CN)4] and [emim][NTf2]
(Elsevier Science, 2019-07)
In this paper, we calculate solvation free energies of several compounds in ionic liquids. These free energies are used to compute properties such as Henry's law constants and activity coefficients, generally required in ...
Solvation of barium atoms and singly charged cations in acetonitrile clusters
(American Institute of Physics, 2018-09)
The size distributions of neutral and cationic Bax(CH3CN)n (x = 0, +1; n ≤ 7) clusters, as produced by a standard laser vaporization-supersonic expansion pick-up source, were determined from molecular beam experiments. The ...
Ketoprofen Solubility in Organic Solvents and Aqueous Co-solvent Systems: Interactions and Thermodynamic Parameters of Solvation
(Science and the Information Society, 2016-02)
Ketoprofen (KET) solubility was determined in fifteen pure solvents and aqueous-cosolvent mixtures systems. The results obtained and the parameterized values solvents allowed us to observe the influence of the latter on ...
Another Coarse Grain Model for Aqueous Solvation: WAT FOUR?
(American Chemical Society, 2010-11)
Biological processes occur on space and time scales that are often unreachable for fully atomistic simulations. Therefore, simplified or coarse grain (CG) models for the theoretical study of these systems are frequently ...