Physical Chemistry Research
Volume:12 Issue: 4, Autumn 2024

This work aimed to study the temperature dependant solubility of sulfasalazine (Sulf) in binary solutions of polyethylene glycol (PEG) 600 and 1,2, propanediol using the saturation shake flask method between 298.15 K and 313.15 K. Generally, sulf solubility increased with the elevation of temperature and mass fraction of the co-solvent. The highest drug solubility was observed in pure PEG-600 (56.67 ×10-3 mol L-1) while the lowest drug solubility was observed in pure water (0.14 ×10-3 mol L-1). Drug solubility in pure 1,2 propanediol was 3.56 ×10-3 mol L-1. The same results were observed at each temperature. Thermodynamic analysis indicates endothermic solubilization in aqueous mixtures in each of the investigated binary solvent mixtures. Overall, the findings of this work suggest that the various co-solvents could be used to solubilize poorly water-soluble drugs such as Sulf. The experimental solubility data of Sulf were regressed using the van’t, the mixture response surface, the Jouyban-Acree, the Jouyban-Acree-van’t Hoff, and the modified Wilson models.

This study investigates the catalytic potential of five recently synthesised symmetrical azine ligands in combination with various metal salts in situ for the synthesis of phenoxazinone synthase. UV spectrometry was used to analyse the resulting complexes, all of which exhibited remarkable efficiency in catalysing the oxidation of aminophenol to phenoxazinone under ambient conditions. In particular, the pairing of the ligand L1 and CuCl2 in a 1:1 molar ratio ([1L/1M]) showed the highest catalytic performance. These results offer promising prospects for the application of these complexes as effective catalysts in various chemical processes. Furthermore, a Density Functional Theory investigation of the chemical reactivity of these ligands was carried out to determine various widely recognised quantum chemical descriptors, including hardness, chemical potential, electrophilicity indices and molecular orbital theory analysis. The study aimed to characterise nucleophilic, electrophilic, electron accepting and electron donating compounds.

Brown seaweed is a biosorbent for textile dyes from industrial effluent, but the presence of pigments and particle size restricts its adsorption capabilities and kinetics. Here, we fabricated seaweed Sargassum wightii as carbonated ash (SWCA) for cationic (methylene blue (MB), crystal violet (CV), safranin (SAF)) and anionic dyes (congo red (CR)). Biosorbent SWCA contains hydroxyl, primary amines, carboxyl, OH, C-O, C≡C-H, C=C, C-C≡C, C-N, N-H, and other functional groups. The pyrolysis process transformed the several types of oxygen in the seaweed waste into carbon-oxygen single bonds, which functioned as a bonding chain. The X-ray diffraction (XRD) spectra of SWCA diffractograms show that the structure is crystalline. As the calcite peak grows stronger, the Ca (OH)Cl peaks become weaker. The scanning electron microscope (SEM) image showed that organic carbonization caused SWCA pores. Strong energy dispersion x-ray (EDX) signals for C, O, Na, S, Cl, K, and Ca indicate SWCA has been carbonized. This investigation showed that when the concentration of SWCA was increased from 0.5 to 2 g/L, the quantity of MB, CV, SAF, and CR adsorbed dyes decreased significantly.

In this work, we tested the effectiveness of phenyl-1-propylquinoxaline-2(1H)-one (PRQX), a novel quinoxaline analogue, as a corrosion inhibitor for carbon steel (C-S) in a 1M HCl electrolyte. Incorporating numerous techniques, such as scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS), energy dispersive X-ray spectroscopy (EDX), and UV-visible spectroscopy, we examined the inhibitory properties of PRQX. PRQX maximum anti-corrosion efficiency was determined to be 97.7% at 10-3 M dose at 303 K temperature. PRQX displayed a mixed-type inhibitor effect, slowing anodic and cathodic corrosion processes, as indicated by PPD tests. The PRQX molecule binds to the C-S surface in compatibility with the Langmuir adsorption model. Uv-visible analysis of the inhibited electrolyte clearly reveals the complexation of the Fe2+ with the PRQX molecule. Additionally, using density functional theory (DFT) and molecular dynamics simulation (MDS), conceptual analysis of the PRQX molecule's most reactive sites and its adsorption process were carried out.

Renewable energy, like solar energy, has become a viable solution to the scarcity, environmental degradation and greenhouse effects associated with fossil fuels. Many techno-industries are now developing reliable and affordable sustainable energy technology to convert sunlight into electricity and reduce greenhouse gas emissions and nuclear by-products. In this research, eight metal-free organic phenothiazine and phenoxazine-based dyes of the D-A-π-A architecture were studied theoretically using DFT and TD-DFT techniques for usage as dye-sensitized solar cells (DSSCs). The effects of π-spacers on the structural, electrical, photovoltaic, and optical characteristics of the designed dyes were examined. The results showed that PO dyes have lower band gaps (ΔEg) than PZ dyes, which means 2-[3-(10H-phenoxazin-3-yl)furan-2-yl]-10H-phenoxazine pushed electrons towards the acceptor unit readily than 2-[3-(10H-phenothiazin-3-yl)furan-2-yl]-10H-phenothiazine. And that thieno[3,4-b]pyrazine contributed to the lowering of band gaps (ΔEg) than thieno[3,2-b]thiophene, thus, enhancing the photoelectronic properties of the dyes. The band gaps ΔEg of the dyes ranged from 1.48 to 1.88 eV; Open-circuit voltage (V_OC) values ranged from 0.60 to 0.98 eV and light-harvesting efficiency (LHE) values from 0.6583 to 0.9444. Molecular, optical, and most photovoltaic parameters supported PODB, POTB and PZDT dyes as most suitable candidate for DSSC application.

Deep eutectic solvents (DESs), known for their eco-friendliness and innovative qualities, have shown promise for use in drug systems. This study aims to investigate experimentally some thermodynamic properties of solutions formed by vitamin B3 in aqueous deep eutectic solvent by the measurements of the density and speed of sound (accuracy in density and speed of sound measurements with values of 0.05 kg·m⁻³ and 1 m·s⁻¹). DESs included (choline chloride/malonic acid (ChCl/MA (1:1)), choline chloride/oxalic acid (ChCl/OA (1:1)), choline chloride/ethylene glycol (ChCl/EG (1:2)), and choline chloride/glycerol (ChCl/G (1:2)) in aqueous solutions across a temperature range of (288.15 to 318.15) K. By utilizing the Redlich-Meyer equation and correlating apparent molar volume (V) and apparent molar isentropic compressibility (κφ) values, several key parameters including standard partial molar volume ( ), and partial molar isentropic compressibility ( ) were determined. Furthermore, apparent molar isobaric expansion ( ), and Hepler's constant were computed from these derived parameters. Additionally, Hansen solubility parameters were calculated to predict the solubility of the drug within the solvent medium. Overall, the results suggest a substantial interaction between vitamin B3 and the ChCl/MA system.

Within the present work the adsorption behavior of hydroxychloroquine drug onto B24N24 nanocage, and doped B24N24 nanocage with Si aend Al have been investigated by B3LYP density functional at the 6-31G (d, p) level. To improve the interaction strength drug adsorption on the B24N24 nanocage, substituted a boron atom with aluminum and silicon. The electronic and geometric virtues in terms of adsorption arrangement, frontier molecular orbitals, adsorption energy, gap energy, chemical hardness, dipole moment, chemical potential, and density of state (DOS) and the quantum theory of atom in the molecule (QTAIM) analyses are calculated. Results showed that the negative absorption energy incrased and the electronic properties of Al-doped BN were improved for drug absorption. Therefore, the study of the drug release mechanism is indicating that in the low pH of the cells the tendency of the drug to release in the target cells increases.

In this project, we modified the biochar adsorbent using iron oxide nanoparticles coated with humic acid to remove methylene blue, a cationic dye. The prepared adsorbent was characterized using various analytical techniques, including Fourier-transform infrared spectroscopy (FT-IR), Brunauer-Emmett-Teller surface area measurement (BET), scanning electron microscopy (SEM), X-ray diffraction (XRD), and thermal gravimetric analysis (TGA). The magnetic properties were determined using a vibrating sample magnetometer (VSM). Surface adsorption experiments were conducted to investigate the factors influencing the surface adsorption of methylene blue by the prepared biochar adsorbent in aqueous environments. Various parameters such as solution pH, contact time, adsorbent dosage, and initial dye concentration, were examined. The results of surface adsorption analysis at different concentration revealed that the adsorption behavior on the adsorbent could be accurately described by the Langmuir isotherm and the elovich kinetic equation. The isotherm parameters for surface adsorption were also determined.

The present study aims to identify effective bioactive compounds from Caralluma europaea as potential inhibitors of EGFR. Five Caralluma europaea compounds previously evaluated for their ability to inhibit cell proliferation were tested against EGFR and compared to the industry standard inhibitor Erlotinib. In this instance, these derivatives were focused on docking studies, which discovered the specific interactions of the identified phytocompounds with EGFR. Three phytocompounds (Hesperetin, Quercetin, and Myricetin) were shown to have the highest total scores and the best energies (lowest energy level) among compounds coming from the contribution of several interactions with EGFR. These three phytochemical compounds may have a greater inhibitory potential for the EGFR than the reference control, Erlotinib. Thus, Hesperetin was able to dock deeply within the EGFR binding region, resulting in a favorable binding interaction as well as improved total scores and docking energies, which were crucial in stabilizing the docking complex conformation. The results showed that Hesperetin had an excellent ADMET profile. The current findings forecast that the natural compound Hesperetin could be a better drug candidate for pancreatic cancer and non-small cell lung cancer, and further in vitro and in vivo studies may demonstrate its therapeutic potential.

This paper describes a comparative study concerning the molecule 1-methyl-2-[(E)-2-(4-methylphenyl) ethenyl]-4-nitro-1H-imidazole (EMENI). The study involved experimental analysis using high-resolution X-ray diffraction and DFT calculations using the B3LYP functional, along with the 6–311G(d,p) basis set. An accurate depiction of the molecular electron charge density distribution in the compound was achieved using Hansen and Coppens' multipolar model. The study also involved a topological analysis of the total electron density and the location of critical points of the bond, which helps in evaluating the molecular reactivity. Additionally, Hirshfeld surface (HS) and reduced density gradient (RDG) analyses were conducted to explore the specific intermolecular interactions responsible for the stiffness of the molecular arrangement in the compound's packaging. The analyses revealed that H...H interactions significantly influenced the intermolecular contacts, comprising 34.3% of the total interactions as indicated by the 2D fingerprint plots. Furthermore, the study included an exploration of charge transfer and establishment of the electronic characteristics of EMENI through Frontier molecular orbitals (FMO) analysis and HOMO-LUMO energies. Finally, the current study involved an in-silico investigation using molecular docking to evaluate the biological activity of the compound studied. This investigation showed that the title compound exhibits exceptional antiprotozoal activity against Trichomonas

The development of Alzheimer's disease (AD), the most prevalent form of dementia, is associated with the abnormal aggregation of Amyloid-β (Aβ) peptides into fibrils and plaques, leading to a decline in brain function. A promising approach to treating Aβ pathology involves inhibiting fibrillogenesis and developing compounds that effectively disrupt the stable structure of Aβ fibrils. To investigate the destabilizing effects of peptides on Aβ42 protofibrils, we designed 42 different N-methylated peptides that bind to Aβ42 protofibrils. We then studied the protofibril-peptide interactions using molecular docking, free energy calculations, and molecular dynamics (MD) simulations. Our results demonstrate that peptides induce changes in the secondary structure of Aβ42 protofibrils, ultimately leading to the formation of a less ordered structure. Increased Root Mean Square Deviation (RMSD), reduced residue contacts, disrupted salt bridge interactions, and decreased hydrogen bonds between chains in the Aβ42 protofibril indicate destabilization of the protofibril structure. Among the peptides tested, P3 and P11, both singly N-methylated, exhibited the most potential for disrupting the Aβ42 protofibril structure.

This study presents the implementation of distinct fluid-fluid and wall-fluid interaction potentials to investigate the adsorption behavior of methane on a graphite surface. The Lennard-Jones (LJ) family of potentials with tunable softness and the Mie potential were utilized for fluid-fluid pair interactions, while Crowell-Steele (10-4) and Steele (10-4-3) potentials were employed for wall-fluid interactions. A parameter denoted as α was introduced to modulate the strength of wall-fluid attractions within the Steele (10-4-3) potential, enabling a transition from purely repulsive to strongly attractive wall-fluid interactions.Grand canonical Monte Carlo (GCMC) simulations were conducted to compute the isosteric heat of adsorption of methane on a graphite surface. These simulations were performed using an in-house Mathematica® code, which effectively incorporated the α parameter and accurately delineated fluid-fluid and wall-fluid interaction potentials. The results demonstrate precise estimation of the isosteric heat of adsorption, thereby validating the separation of interaction types and the efficacy of the proposed methodology.

This paper analyzes the computational aspects of a planar non-fullerene acceptor, specifically indenoindene (IDTIC-4F), in the context of organic solar cell production. The B3LYP/6-31G(d,p) and TD-B3LYP/6-31G(d,p) methods are identified for predicting optoelectronic properties, with calculations comparing HOMO and LUMO energies, Egap, λmax to experimental results. Illustrative techniques, including TDM, RDG, ELF analysis, and hole/electron isosurface, depict electronic excitation processes and electron-hole positioning. The study evaluates IDTIC-4F as an electron donor alongside fullerenes and their derivatives, revealing varied Voc values (0.754 to 1.254 V). Emphasizing IDTIC-4F's substantial potential, the research suggests its promising viability as an electron donor for solar cell integration

SiO2 is considered a promising candidate for future high-power energy Li-ion batteries thanks to its affordability and accessibility, low discharge potential (0.7 V vs. Li+/Li), and high specific capacity of 1965 mAh g-1. Rice husk naturally contains SiO2 in the form of nanoparticles, making it a reasonably priced anode material with a high silica content. In this study, amorphous and porous SiO2/C anode materials are successfully synthesized by calcinating rice husk with NaOH, an activating agent. The prepared anode materials exhibited a surface area of 210 m2 g-1 with pore sizes ranging from 50 to 100 nm. In addition, SiO2 particles were coated by a 3-5 nm carbon layer to depress volume expansion and thus enhance cycling performance. The SiO2/C anode provided a capacity of 1625.3 mAh g-1 in the 1st cycle and maintained around 645 mAh g-1 in the following 50 cycles. The optimal negative/positive capacity ratios were determined in coin cells and the high-capacity pouch cells (4x6 cm2, 40 mAh) were further assembled to demonstrate a potential application of SiO2/C in high-power Li-ion batteries.

This exploration chiefly examines the equilibrium solubility and the dissolution thermodynamics of glycine in aqueous solutions containing ammonium chloride and ammonium sulphate. The solubilities were examined from 288.15 K to 308.15 K temperatures engaging analytical gravimetric method. Salting-in or salting-out effects serves as principal factors for the disparity of solubilities in the electrolytic medium. The obtained solubilities were employed to estimate the thermochemical features of the investigational mixtures. Afterwards, calculations of the free energies, associated with solvation and various thermochemical properties within the aqueous electrolytic environment were also done. Also, this study explicated various non-covalent interactions including the solubility and stability of amino acid, by considering short-range interactions such as solute–solvent, solvent–solvent, and acid–base interactions. The present work reveals that the physical properties of aforementioned electrolytes and the size of the glycine are the main factors for the variation of thermochemical properties. The study provides detail about the molecular interactions and energetics that govern the solubility behaviour of amino acids in diverse environments.

This study investigates water treatment for drinking water production using an integrated system combining the internal loop airlift technique and electrocoagulation. Synthetic solutions with defined turbidities were prepared for experimentation. The airlift reactor comprises two compartments, the Riser and the Downcamer, with aluminum electrodes powered by a variable-potential DC generator. Energizing the electrodes releases Al3+ at the anode and OH- and hydrogen at the cathode, facilitating the electrocoagulation-flotation process. Qualitative analysis indicates an increase in floating foam with treatment time and electrolyte conductivity. The system's performance was evaluated by monitoring parameters such as turbidity, pH, conductivity, and oxidizability, demonstrating a significant reduction in suspended and organic matter. Treatment with NaCl and CaCl2 electrolytes resulted in removal efficiencies of 94% and 88% for turbidity, and 58.92% and 75% for organic matter, respectively. These results were confirmed by analyzing the IR spectra of the sludge post-treatment. This integrated approach shows promise for effective surface water treatment, offering potential for practical application in drinking water production systems.

Adsorption properties of sulfamethoxazole drug on the pristine (C60) and functionalized (C60HNH2) fullerenes in different situations were calculated by density functional theory calculations using the ωB97XD method and 6-31G(d) standard basis set in gas and solution phase. Based on the adsorption and Gibbs free energies, the adsorption of sulfamethoxazole on the pristine C60, in all situations, was unfavorable, but its adsorption on the functionalized fullerene was spontaneous and favorable, in two situations. Also, in agreement with the Gibbs free energy data, functionalized fullerene have the negative solvation energy in two situations, therefore, it can be suitable as a nano-carrier in the drug delivery systems. In addition, the nature of interaction between sulfamethoxazole and functionalized fullerene in the most favorable situation, was analyzed by the independent gradient model based on Hirshfeld partition (IGMH). The [4+2] cycloaddition reactions of SMX with the fullerenes were also studied and the results ruled out the possibility of chemical adsorption via such reactions.

The current study involved the fabrication of poly(methyl methacrylate) thin films with ligands and metal chlorides using a straightforward casting method. Composite films of PMMA solution were prepared by stirring and sonicating, using a blend of Cu(II) and Zn(II) metal chlorides in the PMMA lattice, ligands were enclosed within PMMA lattice chains also, and their presence was detected using XRD and AFM. The computed values encompass the optical properties, dielectric constant, and Urbach energy. A decrease in reflectance, transmittance, and extinction factor. On the other hand, there was an enhancement in the absorbance, skin depth, and refractive index. The direct energy gap witnessed a decrease in value, specifically from 4.65 eV to 2.20 eV, whereas the indirect energy gap dropped from 4.20 eV to 2.20 eV, conversely, the actual dielectric constant exhibited an increase in its values. The Urbach energy increased significantly from 3.388 eV to 10.410 eV, indicating a rise in energetic disorders between the electronic bands. Correspondingly, the addition of the ligand and metal chlorides reinforced the PMMA

In this research, the Ag/ZnO/SBA-16 was synthesized and used as loading and release of phenobarbital drug. To identify and characterize the properties of Ag/ZnO/SBA-16 nanostructure, several identification methods such as XRD, FTIR, BET, EDX, SEM, and TEM were used. The influence of various parameters was investigated using the RSM methodology, by experimental design (DOE) software. Drug release in three different environments at 37 ℃ including aqueous, acidic, and alkaline was studied. The isotherm and kinetic studies showed that the drug loading process follows the Freundlich isotherm and the Higuchi kinetics model. The thermodynamic study also showed that drug loading on Ag/ZnO/SBA-16 nanocomposite is an exothermic and spontaneous process at low temperatures.

The sorption potential of eggshell nanoparticles as a cheap sorbent was studied in the removal of cobalt ions from aqueous solutions. Also, SEM, BET, and DLS analyzes were employed to measure the features of eggshell nanoparticles. The highest uptake efficiency was 97.43%, which was attained at stirring rate of 200 rpm, 4 g/L eggshell dose, Co(II) ion concentration of 20 ppm, temperature of 30 oC, and pH 6. Also, the pseudo-second-order kinetic model could describe the kinetic behavior of Co(II) ions adsorption better than the pseudo-first order and intraparticle diffusion kinetic models. Further, the eggshell sorbent showed significant reusability, so that the removal efficiency of Co(II) after 4 reutilize cycles did not change significantly and could remain its removal efficiency above 90%. Moreover, the adsorbent was able to eliminate effectively contaminants such as BOD5, COD, and heavy metal ions from a real wastewater. Additionally, the influence of interfering ions including Zn(II), Pb(II), Cr(III) and Cr(VI), Hg(II), and As(III) was studied on the sorption performance of Co(II) ions, and the results revealed that Pb(II) and As(III) had the highest and lowest sorption efficiency, respectively.