A polarizable quantum mechanics and molecular mechanics model has been extended to account for the difference between the macroscopic electric field and the actual electric field felt by the solute molecule. This enables the calculation of effective microscopic properties which can be related to macroscopic susceptibilities directly comparable with experimental results. By separating the discre...

The energetic properties of ternary Zr–Nb–Sn Zirconium-based alloy with concentration dissolved alloying elements ∼ 1 . 5 % are studied by using density functional theory. possibility additions separated different distances to dissolve/segregate in a host matrix is analyzed the help mixing energy and solute–solute binding energy. ability solutes trap single vacancy discussed studying formation ...

We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using experimental and simulated values of host s...

A molecular Debye-Hückel theory for electrolyte solutions with size asymmetry is developed, where the dielectric response of an electrolyte solution is described by a linear combination of Debye-Hückel-like response modes. As the size asymmetry of an electrolyte solution leads to a charge imbalanced border zone around a solute, the dielectric response to the solute is characterized by two types...

Size dependence of solute diffusivity has been investigated using molecular dynamics simulations for a range of solute radii in a binary mixture consisting of solute and solvent species. We demonstrate that the Stokes-Einstein relationship between self diffusivity and solute radius breaks down over a range of solute-solvent size ratios. This is a result of the previously known Levitation Effect...

The Gibbs free energy of transferring a solute at infinite dilution between two solvents quantifies differences in solute-solvent interactions - if the transfer takes place at constant molarity of the solute. Yet, many calculation formulae and measuring instructions that are commonly used to quantify solute-solvent interactions correspond to transfer processes in which not the molarity of the s...

We perform an analytical study of the dynamics of a multi-solute model for water transport across a cell membrane under periodic fluctuations of the extracellular solute molalities. Under the presence of non-permeating intracellular solute, water volume experiences periodic oscillations if and only if the extracellular non-permeating solute molality is positive in the average. On the other hand...

The pinning effect is useful for restraining austenite grain growth in low alloy steel and improving heat affected zone toughness in welded joints. We propose a new calculation model for predicting austenite grain growth behavior. The model is mainly comprised of two theories: the solute-drag effect and the pinning effect of TiN precipitates. The calculation of the solute-drag effect is based o...

The calculation of vertical electronic transition energies of molecular systems in solution with accurate quantum mechanical methods requires the use of approximate and yet reliable models to describe the effect of the solvent on the electronic structure of the solute. The polarizable continuum model (PCM) of solvation represents a computationally efficient way to describe this effect, especial...

In this paper, we perform two-dimensional simulations of cross-flow forward osmosis (FO) membrane modules in the presence of draw and feed channel spacers. For this purpose, the equations corresponding to the conservation of mass, momentum, and convection-diffusion for the mass fraction of solute are solved using a commercial finite volume flow solver. We consider six configurations of channel ...