The pairwise descreening approximation provides a rapid computational algorithm for the evaluation of solute shape effects on electrostatic contributions to solvation energies. In this article we show that solvation models based on this algorithm are useful for predicting free energies of solvation across a wide range of solute functionalities, and we present six new general parametrizations of...

Chemical erosion in glacial environments is normally a consequence of chemical weathering reactions dominated by sulphide oxidation linked to carbonate dissolution and the carbonation of carbonates and silicates. Solute fluxes from small valley glaciers are usually a linear function of discharge. Representative glacial solute concentrations can be derived from the linear association of solute f...

The molecular motion of water in water-hydrophobic solute mixtures was investigated by the mode-coupling theory for molecular liquids based on the interaction-site description. When the model Lennard-Jones solute was mixed with water, both the translational and reorientational motions of solvent water become slower, in harmony with various experiments and molecular dynamics simulations. We comp...

A solid-phase microextraction (SPME) procedure was evaluated for its application in measuring solute release in the headspace (HS) and in the liquid phase (DI) from emulsified and nanostructured materials. Limonene, a hydrophobic flavor compound present in many foods and beverages, was used as a model solute for evaluating the SPME method. Sampling conditions, including SPME fiber type, samplin...

A phase-field free-energy functional for the solvation of charged molecules (e.g., proteins) in aqueous solvent (i.e., water or salted water) is constructed. The functional consists of the solute volumetric and solute-solvent interfacial energies, the solute-solvent van der Waals interaction energy, and the continuum electrostatic free energy described by the Poisson-Boltzmann theory. All these...

We examine theoretically the spreading of a viscous liquid drop over a thin film of uniform thickness, assuming the liquid's viscosity is regulated by the concentration of a solute that is carried passively by the spreading flow. The solute is assumed to be initially heterogeneous, having a spatial distribution with prescribed statistical features. To examine how this variability influences the...

David J. Hill (corresponding author) Barbara S. Minsker Albert J. Valocchi Department of Civil and Environmental Engineering, University of Illinois Urbana-Champaign, Urbana, IL 61801, USA Tel: +1 (217) 714 3490 Fax: +1 (217) 333 6968 E-mail: [email protected] Vladan Babovic Department of Civil Engineering, National University Singapore, 1 Engineering Drive 2, E1A 07-03, Singapore 117576 Maarten...

The changes in excess thermodynamic quantities upon the contact of two solutes immersed in a solvent are analyzed using the radial-symmetric and three-dimensional versions of the integral equation theory. A simple model mimicking a solute in water is employed. The solute-solute interaction energy is not included in the calculations. Under the isochoric condition, the solute contact always leads...

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...

The plant storage vacuole is involved in a wide variety of metabolic functions a great many of which necessitate the transport of substances across the tonoplast. Some solutes, depending on the origin, have to cross the plasma membrane as well. The cell is equipped with a complex web of transport systems, cellular routes, and unique intracellular environments that support their transport and ac...