Spectroscopic, kinetics and molecular structure investigations of acriflavine hydrochloride dye onto thiobarbituric acid nanoblend TD-DFT calculations: Removal of dyes from wastewater applications

The goal of this study is to use an ultraviolet-visible spectroscopic method at maximum absorption & lambda;max = 450 nm to explore the elimination of poisonous acriflavine hydrochloride (ACF) utilizing antibacterial thiobarbituric acid (TBA) as an adsorbent. We looked at the effects of a number of variables, including [dye], adsorbent quantity, time, and temperature on the adsorption process. At 450 nm, thiobarbituric acid had a maximum percentage removal of ACF is 62 % at 20 degrees C and the adsorbent dose increased from 0.01 to 0.1 g/10 ml, so, the percentage removal efficiency of acriflavine dye increases steadily but the adsorption capacity of acriflavine dye suddenly decreases. The nanoblend (ACF + TBA)NB thin film is studied using various methods, including FT-IR, kientic, isotherms of liquid-phase adsorption and SEM methods. In FT-IR spectra the changes appears in the absorption peak suggested that the ACF molecules were interacting with the functional groups of the bio-sorbent. Again, the surface of TBA morphology and textural characteristics was carried out using SEM technique. TBA absorbed a substantial amount of ACF and developed an ACF material covering their surface. The physicochemical interactions between TBA and adsorbate molecules change the microstructure of TBA somewhat. (TBA)TF and (ACF + TBA)NB thin films with a thickness of 200 & PLUSMN; 5 nm are manufactured by PVD technique at a low deposition rate with basic pressure of the chamber was 5 x 10-5 mbar. Time dependent Density Functional theory (TD-DFT) was also utilised to optimize isolated molecule nanoblend (ACF + TBA)NB/Iso employing TDDFTD/Mol3 and Cambridge Serial Total Energy Bundle (TD-FDT/CASTEP). Using the DFT-B3LYP method with a 6-31G(d,p) basis, the optimised geometries, vibrational wavenumbers, intensity of vibrational bands, and numerous atomic charges of 9VC have been studied. The adsorption equilibrium were evaluated using Langmuir and Freundlich isotherms, and a suitable reaction mechanism was proposed and argued. From the experimental results obtained, the temperature rises from 293 to 323 oK, and the dye's capacity of adsorption and percentage of removal decrease with rising temperature. The exothermic nature of the adsorption of ACF on TBA is demonstrated by the obtained value of & UDelta;H degrees as -15.3809 kJ mol- 1. The assumed & UDelta;G degrees value (-13.672 kJmol-1) establishes the spontaneous type of the adsorption model. Additionally, the value of & UDelta;S degrees (-5.83 J mol K-1) provides information about TBA's lack of affinity for ACF.

Automated summary

The goal of this study is to explore the elimination of poisonous acriflavine hydrochloride (ACF) using antibacterial thiobarbituric acid (TBA) as an adsorbent. The effects of variables such as [dye], adsorbent quantity, time, and temperature on the adsorption process were investigated. The nanoblend (ACF + TBA)NB thin film was studied using various methods including FT-IR, kinetic, isotherms of liquid-phase adsorption and SEM.