The contribution of electrostatic interactions to the free energy of binding between model protein and a ceramic implant surface in the aqueous solvent, considered in the framework of the nonlocal electrostatic model, is calculated as a function of the implant low-frequency dielectric constant. We show that the existence of a dynamically ordered (low-dielectric) interfacial solvent layer at the...

A generalized Born (GB) model is proposed that approximates the electrostatic part of macromolecular solvation free energy over the entire range of the solvent and solute dielectric constants. The model contains no fitting parameters, and is derived by matching a general form of the GB Green function with the exact Green's function of the Poisson equation for a random charge distribution inside...

Dielectric properties of in-situ formed silver (Ag) incorporated carbon black (CB)/polymer composites were studied. In-situ formed Ag nanoparticles in the Ag/CB/epoxy composites increased the dielectric constant (K) value and decreased the dissipation factor (Df). The remarkably increased dielectric constant of the nanocomposite is due to the piling of charges at the extended interface of the i...

The thermodynamic properties of a selected set of benchmark hydrogen-bonded systems (acetic acid dimer and the complexes of acetic acid with acetamide and methanol) was studied with the goal of obtaining detailed information on solvent effects on the hydrogen-bonded interactions using water, chloroform, and n-heptane as representatives for a wide range in the dielectric constant. Solvent effect...

the solubility of kno3 in the mixed solvent (water 85%+methanol 15%) were determined by using solvent evaporating method at different temperatures (25, 30, 40, 50, 60 ;c). in addition the equilibrium constant of ion pair formation, kip, for k+no3 – ion-pair on the basis of fuoss contact ion pair model was calculated. upon choosing the extended debye-hückel model for estimating the mean activity...

In this work we have evaluated the dielectric properties of poly vinylidene fluoride (PVDF) thin films of thickness (≈ 20μm) as a function of temperature from 40-70C and frequency varying from 500 Hz to 100 kHz respectively for Al-Al and Cu-Cu electrode configuration. The dielectric constant values increases with the increase in temperature. A broad peak is found at around (70±5)0C. The maximum...

Quantum mechanical calculations of different energies components of 1,10-phenanthroline in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components . The solvation energy, chemical potential, hardness, electrophilicity of 1,10-phenanthroline were calculated with the help of computed HOMO-LUMO gap of 1,1...

the density (d), speed of sound (u) and electrolytic conductivity (λ) for systems containing acetaminophen, ionic liquid {1-octyl-3-methyl imidazolium bromide, [omim] br} and water have been measured at t = 293.15-308.15 k. the measured data have been applied to calculate, standard partial molar volume ( ), hepler’s constant , apparent molar isentropic compressibility (kφ), transfer volume ( ),...

A cluster model for active site of nanotube (C48) was presented and investigated the geometricstructure and thermochemical parameters. Quantum-mechanical calculations were performed at theHF / 510-30, 6-310, 6-3 IG• and 6-310" levels of theory in the gas phase and three solvents atfour temperatures. Also, nuclear shielding parameters of the active site of nanotube have been takeninto account us...

Quantum mechanical calculations of different energies components of 1,10-phenanthroline in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components and global properties. The solvation energy, chemical potential, hardness, electrophilicity of 1,10-phenanthroline were calculated with the help of computed...