Accurate prediction and intelligent control of COD and other parameters removal from pharmaceutical wastewater using electrocoagulation coupled with catalytic ozonation process.

In this study, we employed the response surface method (RSM) and the long short-term memory (LSTM) model to optimize operational parameters and predict chemical oxygen demand (COD) removal in the electrocoagulation-catalytic ozonation process (ECOP) for pharmaceutical wastewater treatment. Through RSM simulation, we quantified the effects of reaction time, ozone dose, current density, and catalyst packed rate on COD removal. Then, the optimal conditions for achieving a COD removal efficiency exceeding 50% were identified.

Contribution of filtration and photocatalysis to DOM removal and fouling mechanism during in-situ UV-LED photocatalytic ceramic membrane process.

The use of ceramic membranes and ultraviolet light-emitting diodes (UV-LEDs) has advanced the application of photocatalytic membrane for water treatment. We systematically evaluated the contribution of filtration and photocatalysis to dissolved organic matter (DOM) removal and fouling mechanism during in-situ UV-LED photocatalytic ceramic membrane filtration. The results showed that physical rejection primarily led to removal of 4-15 kDa molecules and photocatalysis further increased the removal of 1-4 kDa molecules, causing small sized microbial humic-like or protein-like materials in the permeate.

Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound CuTaX (X = S, Se, and Te): An Study.

study on the family of ternary copper chalcogenides CuTaX (X = S, Se, and Te) is performed to investigate the suitability of these compounds to applications as photovoltaic absorber materials. The density functional theory based full potential linearized augmented plane wave method (FP-LAPW method) is employed for computational purposes. The electronic structure and optical properties are determined including electron-electron interaction and spin-orbit coupling (SOC), within the generalized gradient approximation plus Hubbard (GGA+) and GGA++SOC approximation.

Structural and Optical Characteristics of Aqueous Solutions of Acetic Acid.

A refractometric method, coupled with molecular dynamics study, attenuated total reflection Fourier transform infrared (ATR FT-IR), and Raman spectroscopy, was used to determine optical characteristics of concentration features of aqueous solutions of acetic acid. Measurements of the refractive index of aqueous solutions of acetic acid in the wide range of acetic acid concentrations (∼ 0 ÷ 1 mole fraction) in a solution at a room temperature were conducted. Maximum value of refractive index was detected at a concentration of ∼0.

Ethylene glycol revisited: Molecular dynamics simulations and visualization of the liquid and its hydrogen-bond network.

Molecular dynamics simulations of liquid ethylene glycol described by the OPLS-AA force field were performed to gain insight into its hydrogen-bond structure. We use the population correlation function as a statistical measure for the hydrogen-bond lifetime. In an attempt to understand the complicated hydrogen-bonding, we developed new molecular visualization tools within the Visualization shell and used it to visualize the life of each individual hydrogen-bond.

Interfacial bond-breaking electron transfer in mixed water-ethylene glycol solutions: reorganization energy and interplay between different solvent modes.

We explore solvent dynamics effects in interfacial bond breaking electron transfer in terms of a multimode approach and make an attempt to interpret challenging recent experimental results (the nonmonotonous behavior of the rate constant of electroreduction of S2O8(2-) from mixed water-EG solutions when increasing the EG fraction; see Zagrebin, P.A. et al.

On quantitative determination of volatile organic compound concentrations using proton transfer reaction time-of-flight mass spectrometry.

Proton transfer reaction - mass spectrometry (PTR-MS) has become a reference technique in environmental science allowing for VOC monitoring with low detection limits. The recent introduction of time-of-flight mass analyzer (PTR-ToF-MS) opens new horizons in terms of mass resolution, acquisition time, and mass range. A standard procedure to perform quantitative VOC measurements with PTR-ToF-MS is to calibrate the instrument using a standard gas.