the model fluids containing hard ellipses (hes) and gay-berne (gb) particles where their center is moving in one dimension and confined between two parallel walls with different interactions are investigated using monte carlo simulation, nvt ensemble. the dependency of fluid pressure with respect to the wall distances is studied. the oscillatory behaviors are seen in this quantity against wall ...

This paper presents an inverse model for SAR backscatter X band designed to snow and ice surfaces. The model inversion enables estimating the morphological characteristics of snow cover from SAR data. X Cosmo-Skymed sensor data was used in the experiment tested here for the region of Union Glacier Antarctica. We observed a precision in determining the estimated size of snow grains about 94%. Th...

Groups of galaxies are highly linked to cosmology: 1) groups are tidally destroyed by the tidal eld of the cluster they fall into; 2) spherical infall leads to the young cosmo-dynamical state of loose groups, a fundamental surface for groups, 0 ' 0:3, and the mixed nature of compact groups (virialized groups, groups at full collapse, and chance alignments within collapsing loose groups, for dec...

The H-bond inventory approach is used commonly to interpret data involving changes in the number or types of protein hydrogen bonds. I point out here that this approach gives an incorrect answer either for the standard free energy or enthalpy of the reaction between simple amides and water. On the other hand, an electrostatic solvation approach fits almost within error the polar solvation free ...

Continuum electrostatics methods have become increasingly popular due to their ability to provide approximate descriptions of solvation energies and forces without expensive sampling required by explicit solvent models. In particular, the Poisson-Boltzmann equation (PBE) provides electrostatic potentials, solvation energies, and forces by modeling the solvent as a featureless, dielectric materi...

The band edge positions of photocatalysts relative to the redox potentials of water play an important role in determining the efficiency of photoelectrochemical cells. These band positions depend on the structure of the solid-liquid interface, but direct ab initio molecular dynamics calculations of these interfaces, while expected to be accurate, are too computationally demanding for high-throu...

The performance of six frequently used density functional theory (DFT) methods (RPBE, OLYP, TPSS, B3LYP, B3LYP*, and TPSSh) in the prediction of Mössbauer isomer shifts(δ) and quadrupole splittings (ΔEQ) is studied for an extended and diverse set of Fe complexes. In addition to the influence of the applied density functional and the type of the basis set, the effect of the environment of the mo...

Elution and solvation processes in liquid chromatography may be controlled by temperature changes. In the case of solvent adsorption, the temperature influences the amount of adsorbed solvent as well as the enthalpy and entropy of the solvation process. In this work, the thermodynamic parameters of organic solvents used as organic modifiers in the reversed-phase high-performance liquid chromato...