Prediction of Chlorophenols Adsorption on Activated Carbons By Representative Pores Method

The specification of a particular activated carbon adsorbents for removal of phenol and related derivatives, from dilute aqueous solutions, is still based on lengthy trial and error experimental tests. A predictive model of adsorption of these compounds would considerably reduce the carbon selection time and could also bring new information to support more efficient carbon synthesis. The use of molecular simulation and the methodology of representative pores, proved to be adequate for quantitative prediction of phenol adsorption. Here the methodology is being extended to chlorophenols, an important class of phenol-derived pollutants. A set of ortho and para-chlorophenol isotherms were simulated for different representative pores in order to predict carbon adsorption and determine the most significative pore size. At low concentrations (1x10-4 mol/L), the pores of 8.9 and 18.5 Å are the most effective. For concentrations above 3 x10-4 mol/L pores in the range of 27.9 Å must be present in the activated carbon. The adsorption isotherm difference between ortho and para-chlorophenol, identified experimentally, was reproduced in the simulation and its origin was investigated further. Finally, the adsorption isotherms of chlorophenols for other activated carbons were predicted with the help of the model.

Exploring the Iron Oxide Functionalized Biobased Carbon-silica-polyethyleneimine Composites for Hexavalent Chromium Removal from Dilute Aqueous Solutions

The contamination of water resources by toxic hexavalent chromium remains a challenge. In this study, amino-functionalized iron oxide biobased carbon-silica composites were prepared through co-precipitation of Fe(II) and Fe(III) over Macadamia activated carbon and explored as feasible adsorbents for the removal of Cr(VI) from dilute aqueous solutions. The energy dispersive spectroscopy (EDS) elemental analysis confirmed the existence of Fe, Si, O, and C atoms, which form the backbone of the composite. The FTIR also showed the presence of Fe-O and Si-O-Si and Si-OH spectral bands, affirming the backbone of the adsorbents. Cr(VI) adsorption efficiency (5.76 mg/g) was achieved at pH 1 when an initial concentration of 2.5 mg/L, contact time of 90 min, and dosage concentration of 1.7 g/L were used. The data were best described by the Langmuir adsorption model and pseudo-second-order rate model. ΔG° (−3 to −12 kJ/mol) and ΔH° (46, 12 and 5 kJ/mol) values affirmed that the adsorption of Cr(VI) was spontaneous and endothermic and dominated by chemical interactions.

Two-dimensional monolayer salt nanostructures can spontaneously aggregate rather than dissolve in dilute aqueous solutions

It is well known that NaCl salt crystals can easily dissolve in dilute aqueous solutions at room temperature. Herein, we reported the first computational evidence of a novel salt nucleation behavior at room temperature, i.e., the spontaneous formation of two-dimensional (2D) alkali chloride crystalline/non-crystalline nanostructures in dilute aqueous solution under nanoscale confinement. Microsecond-scale classical molecular dynamics (MD) simulations showed that NaCl or LiCl, initially fully dissolved in confined water, can spontaneously nucleate into 2D monolayer nanostructures with either ordered or disordered morphologies. Notably, the NaCl nanostructures exhibited a 2D crystalline square-unit pattern, whereas the LiCl nanostructures adopted non-crystalline 2D hexagonal ring and/or zigzag chain patterns. These structural patterns appeared to be quite generic, regardless of the water and ion models used in the MD simulations. The generic patterns formed by 2D monolayer NaCl and LiCl nanostructures were also confirmed by ab initio MD simulations. The formation of 2D salt structures in dilute aqueous solution at room temperature is counterintuitive. Free energy calculations indicated that the unexpected spontaneous salt nucleation behavior can be attributed to the nanoscale confinement and strongly compressed hydration shells of ions.