The "bound water" hypothesis has an adequate theoretical basis. A relatively slight adsorption of the solute along with water molecules (bound water) will explain the failure of certain technics to demonstrate the existence of bound water in biochemical systems.

Uniformity recognition sites for water-soluble ionic compounds were constructed onto the pores of porous polymer particles. This concept is based on a modified interval immobilization technique, which was used for the selective recognition of paralytic shellfish poison, saxitoxins (STXs). The results of batch adsorption and solid-phase extraction for one of the STX analogues, a prepared polymer...

Reversible bromoform adsorption on crystalline polyvinylidene fluoride with 30% of trifluoroethylene, P(VDF–TrFE 70:30) was examined by photoemission and inverse photoemission spectroscopies. The adsorption of bromoform on this polymer surface is associative and reversible. Molecular bromoform adsorption appears to be an activated process at 120 K with enhanced adsorption following the initial ...

In this study, the adsorption of synthetic landfill leachate onto four kinds of activated carbon has been investigated. From the equilibrium and kinetics experiments, it was observed that coal based PAC presented the highest organic pollutants removal efficiency (54%), followed by coal based GAC (50%), wood based GAC (33%) and wood based PAC (14%). The adsorption equilibrium of PAC and GAC was ...

A preferential interaction quadratic isotherm model for hydrophobic interaction chromatographic systems is presented in this paper. In this isotherm, the nonlinear effect of salt on the capacity factor is described using the preferential interaction model developed by Perkins et al. [J. Chromatogr. A, 766 (1997) 1]. This is then coupled with a quadratic nonlinear isotherm to describe nonlinear ...

We present a molecular dynamics ~MD! study of a Brownian particle in a two-dimensional periodic potential. For a separable potential, the study of the diffusion constant along the symmetry directions reduces to two one-dimensional problems. In this case, our MD study agrees with the existing analytical results on the temperature and the friction (h) dependence of the diffusion constant (D). For...

We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example of the molecular switch azobenzene C_{12}H_{10}N_{2} on the Ag(111) surface. Using first-principles molecular dynamics simulations, we obtain the free energy of adsorption that accurately accounts for entropic contrib...

Interactions between chlorpheniramine (CP), an antihistamine drug used to treat allergy, and kaolinite in aqueous solution were investigated under batch studies and molecular simulations. The CP adsorption was relatively fast with a large rate constant. The CP adsorption capacity on kaolinite was 25 mmol/kg, about the same magnitude of the cation exchange capacity of kaolinite. Molecular dynami...

The sticking and scattering of O(2)Pt(111) has been studied by tight-binding molecular dynamics simulations based on an ab initio potential energy surface. We focus, in particular, on the sticking probability as a function of the angle of incidence and the energy and angular distributions in scattering. Our simulations provide an explanation for the seemingly paradox experimental findings that ...

Using Molecular Mechanics and Molecular Dynamics methods, we investigated at the atomistic level the topography effects both on physisorption on different crystalline planes of TiO2 anatase and on the competitive adsorption when three different crystallographic faces were simultaneously present in an idealized nanosized crystal interacting with a simple heteroaromatic molecule experimentally us...