We compare local and nonlocal dielectric models for the electric potential around a solute. We choose a water molecule as solute so that the comparisons can be related to the behavior of bulk water. We see that, near the solute, the two models give predictions that differ by an order of magnitude, although the difference diminishes away from the solute. We also compare the two models for the pr...

We present a kinetic Monte Carlo method for simulating dislocation motion in alloys within the framework of the kink model. The model considers the glide of a dislocation in a static, three-dimensional solute atom atmosphere. It includes both a description of the short-range interaction between a dislocation core and the solute and long-range solute-dislocation interactions arising from the int...

In vivo, tissues are drained of excess fluid and macromolecules by the lymphatic vascular system. How to engineer artificial lymphatics that can provide equivalent drainage in biomaterials remains an open question. This study elucidates design principles for engineered lymphatics, by comparing the rates of removal of fluid and solute through type I collagen gels that contain lymphatic vessels o...

The present experiments were designed to evaluate coupling of water and nonelectrolyte flows in porous lipid bilayer membranes (i.e., in the presence of amphotericin B) in series with unstirred layers. Alterations in solute flux during osmosis, with respect to the flux in the absence of net water flow, could be related to two factors: first, changes in the diffusional component of solute flux r...

Monte Carlo computer simulations are used to study transient cavities and the solvation of hard-spheroid solutes in dipolar hard-sphere solvents. The probability distribution of spheroidal cavities in the solvent is shown to be well described by a Gaussian function, and the variations of fit parameters with cavity elongation and solvent properties are analyzed. The excess chemical potentials of...

Free energy of solvation of a spherical ion in a force-field water is studied by numerical simulations. The focus is on the linear solvation susceptibility connecting the linear response solvation free energy to the squared ion charge. Spherical hard-sphere solutes, hard-sphere ions, and Kihara solutes (Lennard-Jones modified hard-sphere core) are studied here. The scaling of the solvation susc...

We construct a variational explicit-solute implicit-solvent model for the solvation of molecules. Central in this model is an effective solvation free-energy functional that depends solely on the position of solute-solvent interface and solute atoms. The total free energy couples altogether the volume and interface energies of solutes, the solute-solvent van der Waals interactions, and the solu...

The renal concentrating mechanism is considered to be limited by a maximal urine osmolal concentration or a maximal osmotic urine/plasma (U/P) ratio at low rates of solute excretion (1). When solute excretion is increased by the administration of large osmotic loads to hvdropenic subjects urine osmolality decreases (2-4). This decrease has recently been ascribed to the limitation imposed by the...

A mathematical model of solute transient diffusion across the cornea to the anterior chamber of the eye was developed for topical drug delivery. Solute bioavailability was predicted given solute molecular radius and octanol-to-water distribution coefficient (Phi), ocular membrane ultrastructural parameters, tear fluid hydrodynamics, as well as solute distribution volume (Vd) and clearance rate ...

Numerical simulations of water ̄ow and solute transport were used to investigate the e€ect of the recharge (rain/irrigation) at the soil surface on solute spreading and breakthrough in a realistic, three-dimensional, heterogeneous, vadose zone±groundwater ̄ow system. Results of the analyses suggest that smaller recharge at the soil surface increases the relative variability in the response of t...