Combined molecular dynamics simulations and experimental studies of the removal of cationic dyes on the eco-friendly adsorbent of activated carbon decorated montmorillonite Mt@AC.

In recent years, the combination of experimental and theoretical study to explain adsorbate/adsorbent interactions has attracted the attention of researchers. In this context, this work aims to study the adsorption of two cationic dyes, namely methylene blue (MB) and crystal violet (CV), on a green adsorbent Montmorillonite@activated carbon (Mt@AC) composite and to explain the adsorption behavior of each dye by the molecular dynamics (MD) simulation method. The eco-friendly nanocomposite Mt@AC is synthesized and characterized by the analysis methods: XRD, FTIR, BET, TGA/DTA, SEM-EDS, EDS-mapping and zeta potential. The experimental results of adsorption equilibrium show that the adsorption of the two dyes is well suited to the Langmuir adsorption model. The maximum adsorption capacity of the two dyes reaches 801.7 mg g-1 for methylene blue and 1110.8 mg g-1 for crystal violet. The experimental kinetics data fit well with a pseudo-first order kinetic model for the two dyes with coefficient of determination R 2 close to unity, non-linear chi-square χ 2 close to zero and lower Root Mean Square Error RMSE (R 2 → 1 and χ 2 → 0, RMSE lower). Molecular dynamic simulations are run to gain insights on the adsorption process. According to the RDF analysis and interaction energy calculations, the obtained results reveal a better affinity of the CV molecule with both the AC sheet and montmorillonite framework as compared with MB. This finding suggests that CV is adsorbed to a larger extent onto the nanocomposite material which is in good agreement with the adsorption isothermal experiment observations.

A comprehensive conformational space analysis of N-formyl-l-tryptophanamide system by using a genetic algorithm for multi-modal search.

The conformational space of protected amino acid HCO-Tryptophane-NH2 was explored by using a new optimization procedure, in order to localize the stable minima on its potential energy surface (PES). The genetic algorithm based on the Multi-Niche Crowding (MNC) technique was used initially to generate a set of optimized structures for title compound. Resulting structures from the genetic algorithm technique will be used hereafter as input conformers at a hierarchy of increasingly more accurate electronic structure calculations (RHF/6-31G+(d) and DFT/B3LYP/6-31G+(d) geometry optimizations). The lowest energy conformer γL(g+g+) presents a folded Backbone that is stabilized by strong hydrogen bond noted C7. This links the carbonyl oxygen of the formyl group and the hydrogen of the amine group. There are further interactions from one hand between the carbonyl oxygen of the formyl group and the neighboring CH group on the pyrrole ring and from other hand between the N-terminus hydrogen and the indole ring in accordance with the experimental results. This work includes also a comparison between the theoretical calculations and the experimental results of X-ray crystallography extracted from protein data bank (PDB).