High Absorption Research Articles

Use of Modified Organic and Inorganic Phase Change Materials for the Development of Personal Cooling Device

The human body needs comfort in every condition. Human health is significantly impacted by heat. The ambient air temperature rises in hot weather, which causes the human body to become fatigued and exhausted. Phase Change Materials (PCM) can solve this problem with high latent heat absorption values and a wide range of phase change temperatures. The objective is to develop a PCM-based cooling device that is safe, readily available, and easy to use in normal routine life. A personal cooling system, such as a cooling vest using PCM, can assist in preventing heat-related issues. In this study, Polyethylene Glycol-600 (PEG-600) and modified glauber salt are selected as thermal energy storage materials with melting temperatures of 18–22°C and 27°C, respectively. Graphene Oxide (GO) nanoparticles were synthesised and mixed into the PEG-600 to enhance its thermal conductivity and latent heat of fusion. GO nanoparticles were prepared by Modified Hummer’s method (MHM) and characterised by Fourier’s Transform Infrared Spectroscopy (FTIR), X-ray Diffraction (XRD), and Scanning Electron Microscopy (SEM). The latent heats and melting ranges of GO/PEG-600 and modified glauber salt were investigated by Differential Scanning Calorimetry (DSC). The addition of 0.6 wt.% GO to PEG-600 results in an increase in thermal conductivity of 6.1% and latent heat of 8%. The PCMs are encapsulated in aluminium packs, sealed, and kept in a cooling device. The developed cooling vest provides cooling for up to 95 minutes. The cooling vest is recharged by keeping it below 10°C for 20 minutes. The developed personal cooling device provides a passive, inexpensive, and safe cooling system by extracting heat from the human body.

Performance optimization of MA0.5FA0.5PbI3/CsPbI3 based hybrid perovskite solar cell emphasizing on double absorber layer

Abstract The utilization of cesium-based lead halide (CsPbI3) PSC has considerable potential in the photovoltaic industry due to their high efficiency, underpinned by features such as a high absorption coefficient, thermal stability, and commendable efficiency. Nevertheless, the bandgap of CsPbI3, standing at 1.7 eV, poses a challenge as it is relatively high for a single-junction device. To overcome this limitation, we introduced a dual absorber layer structure by interleaving CsPbI3 with a lead-based hybrid perovskite material, denoted as MA0.5FA0.5PbI3. This investigation focused on the MA0.5FA0.5PbI3/CsPbI3 hetero-junction structure to ascertain the maximum possible efficiency. Therefore, this study proposed a PSC with the configuration of Ag/MoO3/MA0.5FA0.5PbI3/CsPbI3/IGZO/Au. In this setup, MoO3 (Molybdenum Trioxide) is used as the HTL and IGZO (Indium Gallium Zinc Oxide) as the ETL. Silver (Ag) serves as the back contact and gold (Au) is the front contact. This device demonstrated remarkable characteristics with Voc = 1.307 V, Jsc = 22.71 mA cm−2, FF = 86.58%, and η = 26.21%, showcasing a substantial improvement compared to previously reported CsPbI3-based homojunction PSCs. Furthermore, this study delved into the effects of absorber doping, absorber material thickness, bulk defect, and interfacial defects on solar cell parameters to obtain high-performance solar cells.

A novel bi-level optimal strategy-assisted design boosting discovery of specific surface area of perovskite oxide for effective photocatalysis

Due to the inherent property of materials, photocatalysis plays a crucial role in diverse applications, such as the degradation of organic pollutants, fuel production, and nitrogen fixation. Perovskites, in particular, are remarkable for their high light absorption rate and energy conversion efficiency within the visible light range, thereby positioning them as promising photocatalysts. Given that specific surface area (SSA) is a critical metric for evaluating photocatalytic performance, accurately and quickly predicting the SSA of perovskites has emerged as a key area of technical research. Therefore, it is essential to explore the relationship between potential materials descriptors and SSA, which can significantly expedite the discovery of photocatalyzed perovskite materials with high SSA. In this study, we proposed a bi-level optimization method that combines descriptors identified strategy and model optimization strategy for predicting the SSA of unknown perovskite candidates, thereby elucidating the relationship between material features and SSA. Initially, at the upper level, the Gradient Boosting Regression combined with Recursive Feature Elimination (RFE-GBR) method was employed to identify crucial features that are closely correlated with the SSA of photocatalyzed perovskites. Subsequently, the Sure Independence Screening.Sparsifying Operator (SISSO) was utilized to develop new descriptors that exhibited strong correlations with SSA. Based on refined descriptors identifiied at the upper level, at the lower level, the optimal model strategy was obtained by Improved Osprey Optimization Algorithm (IOOA) using golden sine strategy and Gradient Boosting Regression (GBR) regression to tune the key parameters of GBR for optimizing SSA. The optimal designing method achieved remarkable predictive performance with R2 (R-squared) score of 0.90 and MAE (Mean Absolute Error) of 3.97 m2/g, along with 5-fold cross-validation. Then this method was applied to predict the SSA of 300 unidentified ABO3 perovskites. Comparison with experimental data revealed that our approach significantly accelerated the development of perovskite materials with superior photocatalytic properties, showing the potential of our model in advancing the field of photocatalysis.

Study on crashworthiness of square frustum lattice structure under in-plane compression load

The direction of load on the component in engineering applications is often uncertain, so the excellent crashworthiness and smooth load transfer of energy-absorbing structures in various directions is of great application value. Square frustum lattice structure (SFLS) was proposed based on the control of cell deformation mode and the improvement of in-plane strength without increasing the overall mass. Compared with multi-cell tubes commonly used in engineering and origami-patterned structure with excellent performance in research, it is found that the SFLS shows high and stable energy absorption capacity with the same structural parameters. The SEA and CFE of SFLS are 1.7 times and 3.5 times of origami structure and multi-cell tube, respectively, and the fluctuation indicator of the force displacement curve of origami structure and multi-cell tube are 1.7 times and 2.7 times of that of SFLS. In-plane quasi-static compression experiment was carried out and the finite element model was verified. The results of parametric analysis and sensitivity show that, compared with the change of cell number and cell height, the crashworthiness of SFLS under in-plane compression was most sensitive to the ratio of side length, in the range of parameters studied, the maximum SEA value of SFLS can reach 79.35 J/g for k value equal to 0.3, while the best indicator of smoothness of force-displacement curve of SFLS is found at k equal to 0.5.

Introducing Oxygen Vacancies into a WO3 Photoanode through NaH2PO2 Treatment for Efficient Water Splitting.

WO3, with a high light absorption capacity and a suitable band structure, is considered a promising photoanode material for photoelectrochemical water splitting. However, the poor photoinduced electron-hole separation efficiency limits its application. Herein, we report an effective strategy to suppress electron-hole recombination by introducing oxygen vacancies (OV) on the surface of a WO3 photoanode through NaH2PO2 treatment. An OV-enriched amorphous surface layer with a thickness of 4 nm is formed after NaH2PO2 treatment, which increases the charge carrier density and enlarges the electrochemical surface area of the photoanode. The charge separation and surface injection efficiencies are both improved after NaH2PO2 treatment, and the charge transfer process of the photoanode is accelerated consequently. The current density of the modified WO3 photoanode reaches 0.96 mA cm-2 at 1.23 V.

Study on the Effect of Jute CNFs Addition on the Water Absorption and Mechanical Properties of Geopolymer Concrete

This study investigates the influence of thermoplastic polyurethane (TPU) reinforced with jute cellulose nanofibers (CNFs) on the water absorption and mechanical properties of geopolymer concrete. The integration of TPU/jute CNF nanocomposites into geopolymer concrete is explored as a strategy to enhance both its durability and mechanical performance. Geopolymer concrete, a sustainable alternative to traditional Portland cement concrete, is known for its low carbon footprint, but it suffers from high brittleness and water absorption. The water absorption behavior of the modified concrete was assessed, revealing a significant reduction in water uptake due to the hydrophobic nature of TPU and the reinforcing effect of jute CNFs. Additionally, the mechanical properties, including compressive and flexural strengths, were evaluated to understand the impact of the nanocomposites on the structural integrity of the concrete. The addition of TPU/jute CNFs notably enhanced the splitting tensile strength (63.5%), compressive strength (59%), and water absorption (0.59%) of the composite, indicating a promising route for developing high-performance construction materials. The integration of 6 wt% of TPU/jute CNF nanocomposites was found to be optimal, resulting in a uniform matrix, reduced micro-cracks, and improved compressive strength due to enhanced adhesion between the nanocomposites and the geopolymer matrix. Furthermore, a curing temperature of 100 °C was identified as ideal, minimizing unreacted fly ash and enhancing adhesion strength, while higher temperatures (140 °C) led to material deterioration due to rapid water loss. The findings demonstrate that the addition of TPU/jute CNF nanocomposites not only improves resistance to water penetration but also enhances overall mechanical performance. This supports the development of more sustainable and resilient construction materials, contributing to global efforts to reduce the environmental impact of the construction industry. Future research should focus on the long-term durability of these composites under various environmental conditions to validate their effectiveness in real-world applications.

Nonhalogenated Solvent-Processed Efficient Ternary All-Polymer Solar Cells Enabled by the Introduction of a Naphthyloxy Group into the Side Chain of Polymer Donors.

Conjugated polymer donors are crucial for enhancing the power conversion efficiencies (PCEs) in all-polymer solar cells (All-PSCs) in nonhalogenated solvents. In this work, three wide-band-gap polymer donors (Sil-D1, Ph-Sil-D1, and Nap-Sil-D1) based on dithienobenzothiadiazole (DTBT) and benzodithiophene (BDT) donor moieties optimized by side chain engineering were designed and synthesized. Alkyl (Sil-D1), phenyloxy (Ph-Sil-D1), and naphthyloxy (Nap-Sil-D1) alkyl siloxane side chain units were incorporated into these polymer donors, respectively. Notably, the Nap-Sil-D1 polymer donor had a greater conjugation length, π-electron delocalization, and improved dipole moment. The deepest highest occupied molecular orbital level of Nap-Sil-D1, with a high absorption coefficient, showed better aggregation properties. In addition, reduced bimolecular recombination and trap-state density generated a high charge transfer to cause a significant enhancement of open-circuit voltage, current density, and fill factor values of 0.94 V, 25.5 mA/cm2, and 70.4%, respectively, for the Nap-Sil-D1-blended All-PSC ternary device (PM6:Nap-Sil-D1:PY-IT), with the highest PCE of 16.8% in the o-xylene solvent, compared to other polymers (Sil-D1 and Ph-Sil-D1) with PCEs of 15.5 and 16.2%. As a result, this optimized device architecture was found to be the most promising as a nonhalogenated solvent processed in additive-free ternary All-PSCs with good stability.

Influence of transition metal (Cu) and rare earth metal (Dy) co-doping on spinel zinc ferrite (Cu0.1Dy0.08Zn0.9Fe1.92O4) for improved photocatalytic degradation of industrial effluents

In the present era, design and development of novel, highly stable, easily and magnetically separable, cost effective, and visible light driven catalytic material for the removal of harmful industrial effluents is of great importance. In this context, facile co-precipitation route was adopted for the synthesis of ZnFe2O4 (ZFO), Cu0.1Zn0.9Fe2O4 (CZFO), Dy0.08ZnFe1.92O4 (DZFO), and Cu0.1Dy0.08Zn0.9Fe1.92O4 (CDZFO) and their fabrication was confirmed by XRD, FTIR, SEM, and UV-Visible spectroscopy. The phase analysis of all designed materials exhibits that there is an increment in the crystallite size of co-doped zinc ferrite (CDZFO) i.e. 11.51 nm as compared to ZFO (10.74 nm), CZFO (10.92 nm), and DZFO (11.41 nm). The optical study shows a significant decrease in bandgap of CDZFO i.e. 1.82 eV as compared to DZFO (1.89 eV), CZFO (2.0 eV), and ZFO (2.14 eV). This decrease in optical bandgap and increase in crystallite size of the CDZFO is due to the quantum confinement effect. The photocatalytic efficiency of pure, doped, and co-doped samples was investigated against organic dye (Congo red), pharmaceutical drug (ibuprofen), and colorless organic compound (benzoic acid). The photocatalytic results reveal that CDZFO showed about ∼90 % degradation of Congo red while ZFO, CZFO, and DZFO showed only 59 %, 70 %, and 79 % respectively. Moreover, CDZFO also showed highest photocatalytic removal efficiency against ibuprofen (88 %) and benzoic acid (74 %) out of all other synthesized materials. The remarkable photodegradation ability of CDZFO for all targeted pollutants could be attributed to the generation of crystal defects in its lattice, its small bandgap, and higher absorption in visible region. Furthermore, the recyclability experiment confirmed the stability and reusability of the prepared sample.

Evaluation of the EarthSHAB stratospheric solar hot air balloon flight prediction model using balloon trajectory data

Abstract The heliotrope is a solar balloon design which is constructed out of painter’s plastic, and the interior is coated in charcoal powder. Darkening the plastic gives the balloon a high solar absorptance, which allows it to ascend into the lower stratosphere and float for hours at a time. The balloons have previously been used to lift scientific instruments into the stratosphere to study chemical explosions, earthquakes, and stratospheric aerosols. They have also been proposed as a platform for planetary exploration. Flight predictions are crucial to pre-flight planning to reduce safety risks and meet flight objectives. However, there exists a wide range of possible flight paths due to varying environmental conditions and solar balloon configurations. EarthSHAB is one such software that was designed to support flight planning using the weather forecasts and balloon properties to predict the flight path of a solar balloon. We compare EarthSHAB simulated flight paths to a set of observed flights paths for the 3.5-m diameter heliotrope design called the “Cloudskimmer.” Using the criteria that the modeled paths must fall within 5% of the observations to be considered successful, we found that EarthSHAB successfully predicted the Cloudskimmer ascent rate and average float altitude 10% and 90% of the time, respectively. We also found that the average difference in the observed and predicted landing locations was 97 km and landing times was 54 ± 38 minutes. Significant deviations between the observed and predicted ascent rates and excursions at float were found to be associated with heavy payloads and convective cloud development, respectively.

Comparative Pharmacokinetics of Intravenous and Subcutaneous Omeprazole in Sheep and Goats.

Abomasal ulcers are a challenge in animal farming, affecting health, welfare, and productivity. Omeprazole's (OPZ) efficacy in treating these ulcers is known, but data on its pharmacokinetics (PK) in adult goats and sheep are lacking. The purpose of this research was to investigate and contrast OPZ's PK in these animals following a single intravenous (IV, 1 mg/kg) and subcutaneous (SC, 2 mg/kg) doses. Sheep and goats had similar exposure levels for all administration routes, with no significant AUC(0-∞)D variations. Half-life was short in both species (sheep: 0.20 h; goats: 0.31 h). Goats had a higher volume of distribution after IV administration. Clearance was rapid, and extraction ratio values were high for both goats and sheep (43% and 30%, respectively). SC administration showed similarities in Cmax and Tmax values between species. Both goats and sheep had high bioavailability (about 80%) levels and comparable mean absorption times (MAT). Despite some PK parameters' variances, systemic exposure to OPZ is similar in sheep and goats. SC administration's high bioavailability suggests it as a convenient field application route. Further investigations are needed to understand OPZ's effectiveness in small ruminants with abomasal ulcers and improve dosing regimens for clinical use.

Spectrophotometric determination of procaine hydrochloride using oxidative coupling and cloud point extraction

A method with rapid, sensitive, accurate, and selective for estimation of local anesthetic procaine hydrochloride (PRO.HCl) is crucial, due to its bad damage to health if administrated excessively. In this work two spectrophotometric methods oxidative coupling and cloud point extraction (CPE) were utilized for determination of PRO.HCl in its standard state and pharmaceutical preparations. Method A, based on the oxidative coupling reaction using sodium hypochlorite as an oxidant and 2,5-dimethylphenol as coupling agent. The blue colored product has high absorption at 600 nm. Method B based on the CPE relying on the previous reaction, with addition of Triton X-114, after extracting the colored product, it was measured at 630 nm. Beer’s law of both methods are linear in the concentration ranges 2.50-50 µg/mL (method A) and 1.25-3.75 µg/mL (method B). The molar absorptivity coefficients of methods (A) and (B) are 4.01 x 103 and 1.34 x 104 L/mol.cm, respectively. For (method A) limit of detection and limit of quantification were calculated and found that 0.26 µg/mL and 0.87 µg/mL, respectively, while for (method B) were found to be 0.16 and 0.54 µg/mL, respectively. Both methods (A and B) are applied to evaluate PRO.HCl in pharmaceutical preparations (injection). KEY WORDS: Cloud point extraction, 2,5-Dimethylphenol reagent, Odxiative-coupling, Procaine-hydrochloride, Spectrophotometry, Triton X-114. Bull. Chem. Soc. Ethiop. 2025, 39(1), 1-13. DOI: https://dx.doi.org/10.4314/bcse.v39i1.1

A Durable Textile With Advanced Thermal Functions and Electromagnetic Shielding.

In the face of increasingly variable cold climates and diverse individual temperature regulation demands, personal thermal management (PTM) textiles with electromagnetic shielding have obtained significant attention. However, the PTM textiles face several challenges, including single heating mode, insufficient durability, and complex preparation processes. Herein, an all-day PTM textile Cotton@PDA/AgNPs (CPANS) with energy-free PRH, energy-saving solar heating, compensatory electricalheating, electromagnetic interference (EMI) shielding, and outstanding durability is fabricated by sequentially growing polydopamine (PDA) and silver nanoparticles (AgNPs) on the cotton fabric (CF). The CPANS exhibits low mid-infrared emissivity (36.6%) and high absorptivity (70.8%), which guarantees the energy-saving heating capability. Moreover, the conductivity of the CPANS is ≈11109Sm-1, enabling an electrical heating temperature of ≈177°C under a low voltage of 1.1V and superb EMI shielding effectiveness (≈60dB). The remarkable adhesive properties of the PDA ensure that the desired durability of the CPANS remains high even after rigorous physical treatments. This innovation shows enormous potential for wearable integrated garments in the future and offers a new ideal for PTM fabrics in the cold.

Enhancing optical properties of Ba-Ni ferrite through nonmagnetic ion doping for sustainable green technologies and renewable energy applications

Barium ferrite powder was produced using a standard ceramic procedure, and its structure and optical properties were investigated. X-ray diffraction analysis (XRD) showed that the powder had a w-type hexagonal structure. The crystallite size was at approximately 35–36 nm, with bulk density and lattice constants increasing as zinc concentration rose. Conversely, X-ray density and porosity decreased with the increasing zinc concentration. This material has useful optical properties, as well as the standard ferrimagnetic properties of barium ferrite, which make it suitable for use in recording media. Ferrimagnetic behavior, which is useful for recording media, occurs because the powder's crystallites have their unit cell axes aligned. Up to the near-infrared part of the spectrum, the powder was found to have a very low absorption coefficient. Both of these properties—an arrangement that gives rise to ferrimagnetism and a corresponding low optical density—make barium ferrite very attractive for high-density recording and microwave applications. Fourier transform infrared spectra of the samples were recorded in the wavenumber range of 400–4000 cm−1 and supported the X-ray diffraction findings by confirming the idea of the formation of W-type hexagonal ferrite by the presence of two prominent peaks at 454 and 591 cm−1 in the FTIR spectra. Zinc addition was also found to enhance the optical properties of the material. The UV–VIS analysis confirms that the band gap energy of Ba-Ni ferrite was indeed reduced by zinc doping. Values decrease from 3.34 eV to 3.20 eV for direct transitions and from 2.96 eV to 2.79 eV for indirect transitions, using Tauc equation. That means that zinc doping enhances the optical properties of Ba ferrite without affecting the hexagonal structure of Ba-Ni ferrite. Moreover, key parameters of optical performance such as the dielectric constant, the extinction coefficient, the penetration depth, and the refractive index show a dramatic increase with a rise in zinc concentration. These attributes make zinc-doped Ba-Ni ferrite a promising optoelectronic material. The material also showed high absorbance in the wavelengths ranging from 334 to 338 nm, which makes it good for the solar cell applications. Overall, zinc-doped Ba-Ni ferrite is a good candidate for sustainable and renewable energy applications. Our study of the optical properties of barium ferrite up to the near-infrared part of the spectrum demonstrated that the powdered material has a very low absorption coefficient. Indeed, the combination of ferrimagnetism and low optical density makes barium ferrite particularly appealing for use in high-density recording and microwave technology applications.

Enhanced Singlet Oxygen Generation in Aggregates of Naphthalene-Fused BODIPY and Its Application in Photodynamic Therapy.

Several reports are available on aggregation-induced emission and its applications in biomedical imaging and other material sciences. However, enhancement of singlet oxygen generation in nanoaggregates is rarely reported. Here, we report the synthesis of Naph-BODIPY Br2, which absorbs at 661 nm (monomer) with a high molar absorption coefficient. The presence of bromine promotes intersystem crossing, thereby enhancing the singlet oxygen quantum yield (ΦΔ ∼ 0.50 in methanol). In order to increase hydrophilicity, we developed Naph-BODIPY Br2 nanoaggregates (∼100 nm), which demonstrated aggregation-induced properties and exhibited a bathochromic shift with an absorption maximum at 757 nm. The bathochromic shift in the UV-vis spectra due to aggregation is corroborated by TD-DFT analysis. The computational data also confirm the presence of a low-lying triplet state, which enhances the generation of singlet oxygen, making it effective for photodynamic therapy. These aggregates showed excellent singlet oxygen generation in aqueous media, compared to their monomeric form and standard methylene blue. Their hydrophilic nature and high singlet oxygen generation enabled significant phototoxicity against human carcinoma cells with IC50 values of 4.06 ± 0.01 and 4.09 ± 0.1 μM, respectively, for MCF-7 and A549 cells upon 5 min exposure to light. Moreover, their phototoxicity further increases with an increasing exposure time of light for both cell lines. Notably, Naph-BODIPY Br2 nanoaggregates exhibited nearly zero dark cell toxicity and effectively induced apoptosis in cancer cells upon light activation, highlighting their potential as powerful photosensitizers for photodynamic cancer therapy.

Study on the Characteristics of Steel Slag and its Road Performance in Asphalt Mixture

Based on the characteristics of steel slag, the application progress of steel slag as aggregate in asphalt mixture is summarized. Firstly, the differences in mechanical properties, chemical composition and physical structure of steel slag aggregates treated by different methods are summarized. The surface structure of steel slag is rough and rich in edges and corners, showing good wear resistance and crushing resistance, but there are also problems such as high density, high water absorption and volume instability. Among them, volume instability is the key factor affecting the application of steel slag in asphalt mixture. Then, the effects of steel slag aggregate on the road performance of asphalt mixture, such as water stability, rutting resistance, high temperature stability and low temperature cracking resistance, are summarized in detail. It is found that steel slag instead of coarse aggregate in asphalt mixture can improve the performance of skid resistance, rutting resistance and fatigue resistance. The water damage performance is due to the different sources of steel slag, and the uncertainty of the change results is large. On the whole, steel slag instead of aggregate can improve the road performance to a certain extent, but the volume of steel slag aggregate is unstable, which may bring some variability. In the process of road application, targeted regulation should be carried out to ensure the stability of asphalt mixture performance.

LC enantioseparation of active pharmaceutical ingredients using rationally synthesized CDRs and chiral molecules with high molar absorptivity.

The synthesis of optically active compounds requires determination of ee, er, and enantiomeric purity. The aim of the present paper is to review the synthesis of several chiral derivatizing reagents (CDRs) in a rational manner, which were successful for the separation and isolation of enantiomers of a variety of active pharmaceutical ingredients and other important and useful racemates. Besides, the application of (i) certain enantiomerically pure amines, either directly or by incorporating each of them as chiral auxiliary in difluorodinitrobenzene or cyanuric chloride moieties to construct the CDR, (ii) (S)-ketoprofen and (S)-levofloxacin as chiral platforms, and (iii) a few isothiocyanates, have been suitably included. Attention is drawn to the use of water micellar mobile phase as the "green" RP-HPLC method and the use of simple achiral derivatization with ninhydrin, particularly. Synthesis of CDRs and their application for enantioseparation of racemates and detagging of certain chromophoric reagent components for obtaining native enantiomers are other interesting features included herein. The methods can be easily used to determine and control enantiomeric purity with advantages over a variety of commercial chiral phases. This comprehensive review not only highlights innovative methodologies for enantioseparation but also underscores their practical applications in controlling and ensuring the enantiomeric purity of pharmaceutical compounds.

Comprehensive evaluation of mechanical properties, optoelectronic features, photovoltaic performance, and crystal stability of Ba3MX3 (M = As, Sb; X = Cl, Br, I)

Herein, the first-principles computations are utilized to study the optoelectronic properties, photovoltaic performance, crystal stability, and mechanical features of Ba3MX3 (M = As, Sb; X = Cl, Br, I). Through comprehensive structural stability evaluation, all compounds are determined to be stable. The results indicate that Ba3MX3 (M = As, Sb; X = Cl, Br) is brittle while both Ba3AsI3 and Ba3SbI3 are ductile. The HSE06-based electronic structure calculations show that the direct-gap nature is revealed for six compounds, and the energy band gaps are within the range of 1.35–1.65 eV. The fundamental band gap can be modulated by virtue of X-anion substitution. The low carrier effective masses are disclosed for these compounds. Their optical features exhibit that high solar absorption and weak reflectance and energy loss are observed. Ultimately, an ultra-high theoretical conversion efficiency of 31.9 % is implemented for Ba3MI3 (M = As, Sb). Besides, the remaining four compounds also have high conversion efficiencies within 29–30 %. From the suitability for practical applications, both Ba3AsI3 and Ba3SbI3 are chosen as the best candidates for the absorber layers of effective single-junction solar cells. Our findings unveil the suitability of these inorganic materials for optoelectronic applications.

Fe3O4 nanostructure films as solar-thermal conversion materials for ammonia synthesis.

Here, we report that black photothermal materials elevate solar heating temperatures across high solar absorption and low infrared radiation. Fe3O4 nanostructure films can be heated to 350 °C under light irradiation, and this system shows effective visible-light-driven ammonia synthesis production of 3677 μg g-1 h-1 under gas-solid phase catalysis without noble metals.

In-vitro and in-silico studies based discovery of 2-aryl-N-(4-morpholinophenyl)thiazol-4-amines as promising DNA gyrase inhibitors

Background: DNA gyrase is an important enzyme for the survival of bacteria. Many DNA gyrase inhibitors are in clinical practice. However, these inhibitors also encompass certain toxic and drug/food interactions. This warrants the development of a new template as DNA gyrase inhibitors. Therefore, this study aimed to deliver morpholine-based thiazoles (5a-5l) as safer DNA gyrase inhibitors.Methods: The 5a-5l were prepared by reacting compound 3 with various aryl thioamides. The structures of 5a-5l were ascertained by their spectral records. The 5a-5l were subjected to their antibacterial activity potential (serial plate dilution method), DNA gyrase inhibiting activity, and toxicity analysis (MTT assay) against HepG2 & Vero cell lines. The in-silico studies (pharmacokinetic parameters and molecular docking) of 5a-5l were likewise performed.Results: It was surprisingly observed that the MIC values of 5a-5l were equal to the MIC values of ciprofloxacin (12.5 µg/ml) against the tested bacteria, whereas the DNA gyrase inhibitory activity (IC50 in µg/ml) of 5h (3.52), 5g (3.76), 5f (3.88), 5e (4.08), 5l (4.11), 5b (4.28), 5k (4.28), 5i (4.30), and 5d (4.32) was equal/better than ciprofloxacin (4.32). The MTT assay also implied the non-cytotoxic nature of 5a-5l against HepG2 & Vero cell lines up to 200 µg/ml concentration. The docking outcomes indicated a similar binding pattern of 5a-5l and ciprofloxacin at the active site of DNA gyrase, wherein 5a-5l displayed a better binding affinity for the active site. The in-silico toxicity data employing the ProTox-II web server indicated no hepatotoxicity, carcinogenicity, immunotoxicity, mutagenicity, or cytotoxic effect of 5a-5l. Also, the SwissADME software supported the drug-likeliness properties and high gastrointestinal absorption of 5a-5l.Conclusion: Compounds 5h, 5g, 5f, 5e, 5l, 5b, 5k, 5i, and 5d are potent DNA gyrase inhibitors with promising safety profiles.Keywords: Discovery; Morpholine; Thiazole; DNA gyrase; MTT assay; Docking

Fabrication of a Photocathode Based on Silver Iodide/Poly-2-Aminothiophenol with High Optical Absorbance Related to Intercalated Iodide Ions for Hydrogen Generation from Wastewater Without a Sacrificial Agent

Fabrication of a Photocathode Based on Silver Iodide/Poly-2-Aminothiophenol with High Optical Absorbance Related to Intercalated Iodide Ions for Hydrogen Generation from Wastewater Without a Sacrificial Agent