ChemEngineering

In the recent years, several studies from developing economies have reported the presence of per- and polyfluoroalkyl substances (PFAS) in water bodies, with perfluorooctanoic acid (PFOA) predominating, a potential endocrine disruptor. In this study, an engineered sugarcane bagasse biochar–chitosan composite (SBCT) was designed, synthesized, and evaluated as a novel adsorbent for the removal of PFOA from aqueous systems at concentrations up to 500 ppb. Batch adsorption experiments were conducted to investigate the effects of initial PFOA concentration, contact time, pH, adsorbent dosage, and temperature. Scanning electron microscopy (SEM) showed that SBCT has a significant porous structure. The composite showed over 90% of PFOA removal from water. Further, peaks corresponding to C–F bonds observed after adsorption by Fourier transform infrared (FTIR) spectroscopy confirms the adsorption of PFOA on SBCT. The protonated amine groups (NH₃⁺) in chitosan enhanced the adsorption of anionic PFOA through electrostatic attraction with carboxyl groups (COO⁻). The kinetic study revealed that pseudo-first-order best described the adsorption process, with an equilibrium adsorption capacity (q_eq) of 2.78 mg/g, suggesting that physisorption is the predominant mechanism. The Langmuir Isotherm model gave the best fit, establishing a maximum adsorption capacity (q_max) of 9.08 mg/g. Thermodynamic analysis revealed that the adsorption process was spontaneous and exothermic, consistent with physisorption. The regeneration capacity of the SBCT composite demonstrated exceptional reusability over five methanol adsorption–desorption cycles. The adsorption kinetics, equilibrium behavior, and regeneration efficiency suggest that SBCT is a viable low-cost adsorbent for batch adsorption-based treatment systems targeting PFOA removal, particularly in decentralized and resource-constrained water treatment applications.

In this study, we investigated the electrochemical properties and performance characteristics of Co_xS_y and silicon–carbon-based heterostructures synthesized on nickel foam substrates for energy storage applications. Cobalt sulfide films were successfully electrodeposited on nickel foam (NF) using cyclic voltammetry (CV) from the solutions with different Co²⁺ concentrations. The presence of a silicon–carbon sublayer promotes the deposition of cobalt sulfide material. The amorphous phase of α-CoS was observed by the X-ray diffraction technique. Raman spectroscopy confirmed the formation of CoS and CoS₂ phases. A significant increase in electrode areal capacitance is observed with the silicon–carbon film sublayer from 0.5 to 1.3 F·cm⁻² and from 1.6 to 2.3 F·cm⁻² at 3 mA·cm⁻² for samples prepared from solutions with CoCl₂·6H₂O concentrations of 0.005 M and 0.02 M, respectively. In the case of gravimetric capacitance, an increase is observed in the presence of a silicon–carbon sublayer for the SiC@CoS_0.005 sample, rising from 690 F·g⁻¹ to 748 F·g⁻¹ at 4 A·g⁻¹. Conversely, the SiC@CoS_0.02 sample shows a decrease from 1287 F·g⁻¹ to 6590 F·g⁻¹. It was shown that the capacitance of all the electrodes derives from the mix of diffusion-controlled and surface-controlled capacitance processes. The electrochemical impedance spectroscopy (EIS) analysis indicates that the formation of heterostructure materials significantly alters the electrochemical properties by reducing both R_f and R_s.

Tuberculosis (TB), caused by Mycobacterium tuberculosis (Mtb), remains a global health burden, particularly due to multidrug-resistant (MDR) and extensively drug-resistant (XDR) strains. Rifampicin, a frontline anti-TB drug that inhibits RNA polymerase, has been central to therapy, but rpoB mutations compromise its efficacy. This highlights the need for Rifampicin analogues that target alternative enzymes to sustain therapeutic effectiveness. In this study, a structure-based computational approach was employed to screen Rifampicin analogues against enoylacyl carrier protein reductase (InhA), a validated enzyme in the biosynthesis of mycolic acids. A library of 399 analogues was retrieved from SwissSimilarity and evaluated using ADMET analysis, with the best candidates showing favourable pharmacokinetic profiles and compliance with Lipinski’s Rule of Five. Molecular docking identified ZINC000013629834 (−10.90 kcal/mol) and ZINC000253411694 (−10.36 kcal/mol) as superior to Rifampicin (−9.05 kcal/mol), with ILE21, SER20, and THR196 consistently stabilizing interactions. Molecular dynamics simulations confirmed the stability of the complexes, with RMSD values of 0.167 nm, 0.175 nm, and 0.297 nm for ZINC000013629834, ZINC000253411694, and Rifampicin, respectively. MM/PBSA analysis showed comparable binding free energies. These findings suggest that optimized Rifampicin analogues targeting InhA may overcome rpoB-associated resistance and serve as promising leads for next-generation anti-TB drug development.