The three dimensional reference interaction site model integral equation theory (3D­RISM) combined with the ab initio molecular orbital method (3D­RISM­ SCF) is applied to a solvated macro molecular system. The solvation structure around a solute molecule is obtained from the 3D­RISM integral equation under the electrostatic potential of the solute molecule, calculated by the ab initio molecula...

A semiempirical theory of solid solubility in transition metal alloys is presented. The theory is based on writing the energy of formation of the solid solution as a sum of several contributions: a) a chemical contribution due to electronic redistribution in forming the alloy, b) an elastic contribution arising from the difference in size between solute and solvent atoms and c) a structural con...

solute transport in unsaturated porous media can be viewed as a coupled phenomenon with waterand heat transport, together with mechanical behaviour of media. in this paper, solute transport is formulatedmathematically considering heat and water flow in deformable porous media. advection, dispersion anddiffusion of chemical species in the liquid phase are considered. convection and conduction fo...

Rigorous theory for gradient diffusion in hard-sphere suspensions is adapted to locally monodisperse, nonionic micellar solutions with solute, and effectively used predict ternary matrices [D] acquired using the Taylor dispersion method.

Residual renal function not only provides small-solute clearance, but also plays an important role in maintaining fluid balance, phosphorus control, and removal of middle-molecular uremic toxins and shows strong inverse relationships with valvular calcification and cardiac hypertrophy in dialysis patients. The original CANUSA study, in which total (peritoneal and renal) small-solute clearance s...

When crops are exposed to drought there is commonly an increase in solute-pool of the plant tissue. A series of experiments were conducted in 1994 and 1995 in the University of Hohenheim, Germany, to evaluate whether drought-induced solute accumulation per se will improve drought resistance, to determine the species of active osmotica involved, and to identify alternative mechanisms in grain le...

Recent progress on molecular theories of hydration of nonpolar solutes in aqueous solution has led to new ways of thinking about the old issue of free volume in liquids. This article surveys the principal new results with particular attention to general issues of packing in liquids.

We investigate convective-diffusive transport of a solute through a medium with properties that can be externally modulated in space and time. In particular, we focus on the effect of a front-a sharp transition in the convective velocity (v) and diffusivity (D)-on the evolution of the solute concentration profile. Numerical results show that by suitably moving the front during the process an an...

A finite-element approach was formulated, aimed at enabling an integrated study of mechanical and biochemical factors that control the functional development of tissue engineered constructs. A nonlinear biphasic displacement-velocity-pressure description was combined with advective and diffusive solute transport, uptake and biosynthesis. To illustrate the approach we focused on the synthesis an...