The objective of this work is to develop a new class of nanocomposite ultrafiltration (UF) membranes with excellent solute rejection rate and superior water flux using zeolitic imidazolate framework-8 (ZIF-8) and multi-walled carbon nanotubes (MWCNTs). The effect of ZIF-8 and MWCNTs loadings on the properties of polyvinyldifluoride (PVDF)-based membrane were investigated by introducing respecti...

Water dynamics in the solvation shell of solutes plays a very important role in the interaction of biomolecules and in chemical reaction dynamics. However, a selective spectroscopic study of the solvation shell is difficult because of the interference of the solute dynamics. Here we report on the observation of heavily slowed down water dynamics in the solvation shell of different solutes by me...

A recently introduced formulation of time dependent linear response density functional theory within the plane-wave pseudopotential framework @J. Hutter, J. Chem. Phys. 118, 3928 ~2003!# is applied to the study of solvent shift and intensity enhancement effects of the A2 n→p* electronic transition in acetone, treating solute and solvent at the same level of theory. We propose a suitable formali...

The short report on page 749 'Growth and Milk Intake of Normal Infants' by Evans once again raises the question of the shortand long-term effects of different forms of milk intake in early infancy. In the early 1970s attention was drawn to the consequences of high-solute milk feeding in early life, with the focus on two particular issues. (1) Did high solute feeding and its possible associated ...

The experimentally observed steady-level distribution of Na+ (25 degrees) and of D-glucose (0 degree c) in frog muscle were chosen as examples of solute distribution patterns observed in living cells, for comparison with those predicted by two theoretical models: one derived from the membrane-pump theory and the other from the association-induction (AI) hypothesis. Neither the distribution of N...

We study thermodynamic and structural properties of a LennardJones liquid at a state very close to the triple point as the radius of a hard sphere solute is varied. Oscillatory profiles arise for small, molecular sized radii while for large radii smooth interfaces with a “drying layer” of low vapor density near the solute are seen. We develop a quantitative theory for this process using a new m...

We studied the effect of segmented solvent molecules on the free energy of transfer of small molecules from water into alkanes (hexane, heptane, octane, decane, dodecane, tetradecane, and hexadecane). For these alkanes we measured partition coefficients of benzene, 3-methylindole (3MI), 2,3,4,6-tetrachlorophenol (TeCP), and 2,4,6-tribromophenol (TriBP) at 3, 11, 20, 33 [corrected], and 47 degre...

Comprehensive first-principles density functional theory (DFT) calculations are conducted to study the effects of solutes on stacking fault energies (SFEs) for basal, prismatic, and pyramidal slip systems in binary magnesium alloys. The two main aspects prescribing solute effect SFE elucidated be mechanical electronic nature, respectively, critically assessed. On basis misfit volume d-electrons...

The effect of Ni impurity on the self-diffusivity of bSn in the (1 0 1) symmetric tilt grain boundary is investigated. Using molecular dynamics simulations over a temperature range of 300–450 K. It is shown that Ni solute decreases the grain boundary self-diffusivity of bSn as the amount of solute in grain boundary increases. We also study the solute effect on the diffusive width of grain bound...