Renewing Interest in Zeolites as Adsorbents for Capture of Cationic Dyes from Aqueous and Ethanolic Solutions: A Simulation-Based Insight into the Efficiency of Dye Adsorption in View of Wastewater Treatment and Valorization of Post-Sorption Materials.

The impact of solvents on the efficiency of cationic dye adsorption from a solution onto protonated Faujasite-type zeolite (FAU-Y) was investigated in the prospect of supporting potential applications in wastewater treatment or in the preparation of building blocks for optical devices. The adsorption isotherms were experimentally determined for methylene blue (MB) and auramine O (AO) from single-component solutions in water and in ethanol. The limiting dye uptake (saturation capacity) was evaluated for each adsorption system, and it decreased in the order of MB-water > AO-water > AO-ethanol > MB-ethanol. The mutual distances and orientations of the adsorbed dye species, and their interactions with the oxygen sites of the FAU-Y framework, with the solvent molecules, and among themselves were inferred from Monte Carlo simulations and subsequently utilized to rationalize the observed differences in the saturation capacity. The dye-solvent competition and the propensity of the dyes to form compact pi-stacked dimers were shown to play an important role in establishing a non-uniform distribution of the adsorbed species throughout the porous space. The two effects appeared particularly strong in the case of the MB-water system. The necessity of including solvent effects in modeling studies is emphasized.

Driving Forces of Cationic Dye Adsorption, Confinement, and Long-Range Correlation in Zeolitic Materials.

Zeolitic materials are commonly used to capture emergent contaminants in water or complex aqueous effluents. The efficiency of this adsorption depends strongly on the guest-host interactions and on the surrounding environment with possible coadsorption of the solvent. Only a few experimental techniques are available to probe in situ the sequestration processes at the solid/liquid interface. We propose in the present work to combine the second harmonic scattering technique with isothermal titration calorimetry in order to investigate the adsorption and the confinement of a hemicyanine dye adsorbed inside faujasite materials. The methodology described here permits the quantification of the correlations between the confined dyes in the material and thus gives local information about the organization at the nanometer scale. Various impacts, such as the effect of the solvent type and the silicon to aluminum ratio of the zeolitic adsorbent, are quantitatively estimated and discussed. This work highlights that the most correlated system matches the higher adsorption capacity associated with the lower entropic contribution.

PySHS: Python Open Source Software for Second Harmonic Scattering.

The PySHS package is a new python open source software tool which simulates the second harmonic scattering (SHS) of different kinds of colloidal nano-objects in various experimental configurations. This package is able to compute polarizations resolved at a fixed scattered angle or angular distribution for different polarization configurations. This article presents the model implemented in the PySHS software and gives some computational examples. A comparison between computational results and experimental data concerning molecular dye intercalated inside liposomes membrane is presented to illustrate the possibilities with PySHS.