In water treatment, adsorption & ion exchange are usually used on the stage of deep purification when higher selectivity to toxic molecules and ions is needed. Inorganic ion exchangers are that class of the adsorptive materials which, if developed by the advanced synthesis approaches, are capable to lower the concentrations of target anions up to the level requesting by World Health Organizatio...

Density functional theory has been employed for the modeling of activated carbon using a fused-benzene ring cluster approach. Oxygen functional groups have been investigated for their promotion of effective elemental mercury binding on activated carbon surface sites. Lactone and carbonyl functional groups yield the highest mercury binding energies. Further, the addition of halogen atoms have be...

Several methods are available to remove fluoride from the aqueous environment but they are not feasible in all places and conditions due to various reasons. In the present work, F(-) has been removed by using activated and ordinary quick lime. The removal of fluoride was 80.6% and the final concentration was 9.7 mg/L at optimum condition from the synthetic solution having initial fluoride conce...

plants uptake boron (b) from the soil solution, in which boron concentration is controlled by adsorption and desorption reactions on soil organic and inorganic colloids. considering the importance of aluminosilicate minerals in ion adsorption and desorption reactions in soil, in this research, b adsorption behavior on kaolinite was studied as a function of equilibrium concentration, ph, kaolini...

This work aims to study the removal of Cu(II) and Cr(VI) from aqueous solutions with commercial coffee wastes. Materials with no further treatment such as coffee residues from café may act as adsorbents for the removal of Cu(II) and Cr(VI). Equilibrium data were successfully fitted to the Langmuir, Freundlich and Langmuir-Freundlich model (L-F). The maximum adsorption capacity of the coffee res...

In this study, we have focused our attention on combining of molecular imprinting into nanofilms and QCM nanosensor approaches and producing QCM nanosensor for antiCCP, chosen as model protein, using anti-CCP imprinted nanofilms. The nonimprinted nanosensor was also prepared to evaluate the selectivity of the imprinted nanosensor. Anti-CCP imprinted QCM nanosensor was tested for real time detec...

A molecular simulation study is reported on glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101. The F atom of MIL-101 is identified to be the most favorable adsorption site. Among three MIL-101-X (X = H, NH2 or CH3), the parent MIL-101 exhibits the highest adsorption capacity and recovery efficacy. Upon functionalization by -NH2 or -CH3 group, the steric hi...

Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significa...

We present an embedded density functional approach to study adsorption on crystalline surfaces. Following ideas suggested by Cortona, Wesolowski, and Warshel, we divide the total system into a quantum cluster and the surrounding lattice whose density is assumed to be the same as in the ideal crystal. In this case the Kohn–Sham Hamiltonian for electrons in the cluster contains additional terms c...