Prediction of Binding Free Energies for Dyes Removal Using Computational Chemistry

Dye removal is an environmental concern because the textile industries have been increasing by world population and industrialization. Adsorption is the technique to find adsorbents to remove dyes from wastewater. This method is low-cost and effective for dye removal. This work tries to develop effective adsorbents using the computational approach because it will be able to predict the possibility of the adsorbents for specific dyes in terms of binding free energies. The computational approach is faster and cheaper than the experimental approach in case of finding the best adsorbents. All starting structures of dyes and adsorbents are optimized by quantum calculation. The complexes between dyes and adsorbents are generated by the docking method. The obtained binding free energies from docking are compared to binding free energies from the experimental data. The calculated energies can be ranked as same as the experimental results. In addition, this work also shows the possible orientation of the complexes. This work used two experimental groups of the complexes of the dyes and adsorbents. In the first group, there are chitosan (adsorbent) and two dyes (reactive red (RR) and direct sun yellow (DY)). In the second group, there are poly(1,2-epoxy-3-phenoxy) propane (PEPP), which is the adsorbent, and 2 dyes of bromocresol green (BCG) and alizarin yellow (AY).

Dye Removal from Aqueous Solution by Regenerated Spent Bleaching Earth

Spent bleaching earth (SBE) recycling and utilization as an adsorbent to eliminate dyes from aqueous solution was studied. Organic solvents and subsequent thermal treatment were carried out to recover and reactivate the SBE. The effect of pH, temperature, dye’s initial concentration, and contact time on the dye removal using recycled spent bleaching earth (RSBE) was investigated. Recycled SBE showed better removal affinity of cationic than anionic dyes. The maximum removal was achieved at pH 2 and 8 for anionic and cationic dyes, respectively. Kinetic data matched with the pseudo second-order model. The adsorption phenomenon governing this process was identified by the Langmuir and Freundlich isotherms for anionic dye while Freundlich model represented the sorption process for cationic dye. The changes of Gibbs free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°) were computed and compared through thermodynamic study for both dyes.

Malt Bagasse Waste as Biosorbent for Malachite Green: An Ecofriendly Approach for Dye Removal from Aqueous Solution

In this study, malt bagasse, a low-cost waste biomass, was tested as a biosorbent to remove the cationic dye Malachite green (MG) from aqueous solution. Batch biosorption experiments were investigated as functions of different experimental parameters such as initial pH, salt (NaCl) concentration, contact time, temperature and initial dye concentration. Higher removal rates of MG were obtained at pH 8 and 10. The equilibrium and kinetic studies suggest that the biosorption follows Langmuir isotherm and the pseudo-second-order model. The maximum monolayer adsorption capacity was estimated at 117.65 mg/g (at 45 °C). According to Dubinin–Radushkevich (D-R) isotherm model, biosorption of MG onto malt bagasse occurs physically. The thermodynamic parameters such as Gibbs free energy, enthalpy and entropy indicated that the MG biosorption onto malt bagasse is spontaneous and endothermic. The results of the ionic strength effect indicated that the biosorption process under study had a strong tolerance under high salt concentrations. It can be concluded that malt bagasse waste has potential for application as biosorbent for removal of MG from aqueous solution.

Sorption of Congo Red from Aqueous Solution by Surfactant-Modified Bentonite: Kinetic and Factorial Design Study

An organoclay (HDTMA-B) was prepared from sodium bentonite (Na-B). The starting material was modified using the hexadecyltrimethylammonium ion (HDTMA+) in the amounts corresponding to 100 % of the CEC value. Batch experiments were carried out in order to model and optimize the sorption of Congo red dye from aqueous solution. The pseudo-first order and pseudo-second order kinetic models have been developed to predict the rate constant and the sorption capacity at equilibrium with the effect of temperature, the solid/solution ratio and the initial dye concentration. The equilibrium time was reached within 60 min. At room temperature (20 °C), optimum dye sorption of 49.4 mg/g (98.9%) was achieved at pH 6.6, sorbent dosage of 1g/L and initial dye concentration of 50 mg/L, using surfactant modified bentonite. The optimization of adsorption parameters mentioned above on dye removal was carried out using Box-Behnken design. The sorption parameters were analyzed statistically by means of variance analysis by using the Statgraphics Centurion XVI software.

Removal of Basic Blue 3 from Aqueous Solution by Adsorption Onto Durio Ziberthinus

Durian husk (DH), a fruit waste, was studied for its ability to remove Basic blue 3 (BB3) from aqueous solutions. Batch kinetic studies were carried out to study the sorption characteristics under various experimental conditions. The optimum pH for the dye removal occurred in the pH range of 3-10. Sorption was found to be concentration and agitation dependent. The kinetics of dye sorption fitted a pseudo-second order rate expression. Both Langmuir and Freundlich models appeared to provide reasonable fittings for the sorption data of BB3 on durian husk. Maximum sorption capacity calculated from the Langmuir model is 49.50 mg g-1.