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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 ...
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 ...
Spectroscopic study of solvent effects on the electronic absorption spectra of flavone and 7-hydroxyflavone in neat and binary solvent mixtures
(Molecular Diversity Preservation International, 2011-12-05)
The solvatochromic characteristics of flavone and 7-hydroxyflavone were investigated in neat and binary solvent mixtures. The spectral shifts of these solutes were correlated with the Kamlet and Taft parameters (α, β and ...
Optimization of reactive extraction of C1–C4 aliphatic monocarboxylic acids from aqueous solutions: modeling solvation effect with extended-LSER, A-UNIFAC and SPR
(John Wiley & Sons Ltd, 2017-11)
This paper studies reactive extraction of formic (FA), acetic (AA), propionic (PA) and butyric (BA) acids from aqueous solutions by tri-n-butyl amine/diluent, with particular focus on proper optimization and modeling of ...
Betanidin pKa prediction using DFT methods
(American Chemical Society, 2020-06)
Betalains can be used in food, drugs, and cosmetic industries and have shown their bioactive potential. These properties are strongly influenced by pH and other physicochemical conditions. The pKa values for the polyprotic ...
FAMBE-pH: a fast and accurate method to compute the total solvation free energies of proteins
(American Chemical Society, 2008-12)
A fast and accurate method to compute the total solvation free energies of proteins as a function of pH is presented. The method makes use of a combination of approaches, some of which have already appeared in the literature; ...