Abstract Equilibrium solubility of triclocarban (TCC) expressed in mole fraction 1,4-dioxane and cyclohexane, as well, 19 {cyclohexane (1) + (2)} mixtures, was determined at seven temperatures from T = (288.15 to 318.15) K. Logarithmic TCC these cosolvent mixtures adequately correlated with a lineal bivariate equation function both the composition temperature. Apparent thermodynamic quantities ...

Mole fraction solubilities of tadalafil (3) in aqueous mixtures Transcutol® and PEG 400 at temperatures from 298.15 to 333.15 K were analysed following Hildebrand solubility parameters. Cosolvency models for representing various also provided correlation/prediction purposes. Apparent thermodynamic quantities dissolution processes calculated based on van’t Hoff Gibbs equations. Non-linear enthal...

The equilibrium solubility of benzoic acid in water and ethanol, as well nine {ethanol (1) + (2)} mixtures, was determined from T = (293.15 to 323.15) K. Benzoic mole fraction these aqueous-ethanolic mixtures adequately correlated with some well-known correlation/prediction models, obtaining mean percentage deviations 2.2 7.6%. Apparent thermodynamic quantities, namely, Gibbs energy, enthalpy, ...

The influence of hydroxyectoine on the properties of the aqueous solution in presence of DPPC lipid bilayers is studied via semi-isotropic constant pressure (NPT) Molecular Dynamics simulations. We investigate the solvent-co-solute behavior in terms of Kirkwood-Buff integrals as well as hydrogen bond life times for an increasing hydroxyectoine concentration up to 0.15mol/L. The observed prefere...

We present a simulation of the liquid-vapor interface of argon with explicit inclusion of the three-body interactions. The three-body contributions to the surface tension are calculated using the Kirkwood-Buff approach. Monte Carlo calculations of the long-range corrections to the three-body contribution are calculated from the radial distribution function g((2))(z1, cos θ12, r12). Whereas the ...

Protein solvation is the key determinant for isothermal, concentration-dependent effects on protein equilibria, such as folding. The required solvation information can be extracted from experimental thermodynamic data using Kirkwood-Buff theory. Here we derive and discuss general properties of proteins and osmolytes that are pertinent to their biochemical behavior. We find that hydration depend...

A novel "ghost interface" expression for the surface tension of a planar liquid-vapor interface is derived in detail from consideration of the free energy of the system, and a methodology for utilization of this new technique is given. An augmented Monte Carlo computer simulation procedure is developed specifically for the ghost interface, including derivation of long-range corrections resultin...

The well-known and general ‘‘compressibility theorem’’ for pure substances relates kT 52(] ln V/]p)N,T to a spatial integral involving the pair correlation function g . The isochoric inherent structure formalism for condensed phases separates g (2) into two fundamentally distinct contributions: a generally anharmonic vibrational part, and a structural relaxation part. Only the former determines...

In nonaqueous enzymology, control of enzyme hydration is commonly approached by fixing the thermodynamic water activity of the medium. In this work, we present a strategy for evaluating the water activity in molecular dynamics simulations of proteins in water/organic solvent mixtures. The method relies on determining the water content of the bulk phase and uses a combination of Kirkwood-Buff th...

In this paper, we investigate the solvation of coffee ingredients including caffeine, gallic acid as representative for phenolic compounds and quercetin as representative for flavonoids in aqueous mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate [C2mim][OAc] at various concentrations. Due to the anisotropy of the solutes we show that classical Kirkwood-Buff theory is not appropr...