ACS Omega最新文献

The new dibenzoazepine-substituted triazole hybrids (12–20) were designed by molecular hybridization approach and synthesized utilizing the Cu(I)-catalyzed click reaction. The hybrid structures (12–20) were obtained in high yields (74–98%) with a simple two-step synthesis strategy and fully characterized. These compounds were assessed for their influence on various metabolic enzymes including human carbonic anhydrase isoenzymes (hCA I and hCA II), acetylcholinesterase (AChE), and butyrylcholinesterase (BChE). The K_i values for the compounds concerning hCA I, hCA II, AChE, and BChE enzymes were in the ranges 29.94–121.69, 17.72–89.42, 14.09–44.68, and 1.15–48.82 nM, respectively. Compound 13 was 49.70-fold more active than tacrine (standard drug) for BChE and 5.49-fold for AChE. Compound 14 was 4.16-fold more active than acetazolamide (standard drug) for hCA I and 5.79-fold for hCA II. The cytotoxic effects of the synthesized click products were investigated on human triple-negative breast cancer cell lines. The IC₅₀ values of the most effective compounds were calculated between 12.51 ± 1.92 and 18.07 ± 2.14 μM in MDA-MB-231 and BT-549 cells. Molecular docking and ADME predictions were performed. Then, in vitro effective compounds were analyzed by molecular dynamics (MD) simulation and MM/GBSA calculation. Consequently, click products showed good cytotoxicity and inhibition potential on colony formation in cancer cells.

Based on first-principles calculations combined with a maximally localized Wannier function tight-binding method and the Bethe–Salpeter equation formalism, we theoretically investigate the effects of hydrostatic pressure on the electronic, excitonic, and optical properties of zinc blende boron arsenide. Our findings show: (i) a pressure-induced semiconductor-to-metallic phase transition without causing any change in the structural crystallographic ordering, (ii) a decrease in excitonic binding energy with increasing pressure as a consequence of band gap engineering, and (iii) a small excitonic response in the indirect absorption regime due to the indirect band gap.

Trichoderma sp. AH pretreatment (PT) enhances the conversion and selectivity of RS and WS in supercritical methanolysis. In this work, we investigated how Trichoderma sp. AH-containing PT affected the structure of wheat straw (WS) and rice straw (RS). The enhanced straw supercritical methanolysis was mostly ascribed to structural changes in RS and WS during PT based on thorough investigations by thermogravimetry/differential thermogravimetry (TG/DTG), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). The TG/DTG study revealed that PT could only partially degrade RS and WS without significantly changing the makeup of their group. PT is effective at breaking the structure because XRD research showed that it could only somewhat alter the crystal structure of RS and WS, decreasing their crystallinity. The primary way that PT affects RS and WS is by the decrystallization of cellulose and hemicelluloses into an amorphous material. The comparative concentrations of certain molecules are altered by PT, according to XPS examination of these compounds. PT is an efficient biomass liquefaction preparation that minimizes carbohydrate loss by disrupting the structure of the biomass.

Two-dimensional (2D) chromium(III) sulfide has recently attracted increased attention from researchers due to its interesting electronic and magnetic properties and has great potential for application in spintronics and optoelectronics to create sensitive photodetectors. However, the synthesis of 2D Cr₂S₃ crystals is still a challenging task. At present, the mainly used method is vapor deposition, which is a poorly scalable, time-consuming, and expensive process. In this study, liquid-phase exfoliation of bulk chromium sulfide in different solvents (dimethyl sulfoxide (DMSO) and N-Methyl-2-pyrrolidone (NMP)) is demonstrated. It was found that exfoliation using an ultrasonic device with a titanium probe in both solvents produced Cr₂S₃ nanosheets with lateral dimensions ranging from 40 to 200 nm and thicknesses of about 10–15 nm (∼6–10 unit cells). Experiments have shown that under liquid-phase exfoliation (LPE) conditions, partial degradation and oxidation of solvents are observed, which has a significant effect on the exfoliation of chromium sulfide. In particular, it leads to partial hydrolysis and oxidation of 2D Cr₂S₃, as well as adsorption of solvent degradation and polymerization products on its surface, and affects the properties of the obtained material. These observations seem to be important in view of the further use of NMP and DMSO for the exfoliation of bulk nonlayered van der Waals crystals by LPE. A new understanding of the exfoliation process of non-van der Waals compounds based on the chemical interaction between the dispersion medium and the dispersed phase is proposed.

The WO₃ photoanode has great potential application for solar photoelectrochemical water oxidation due to suitable band edge positions with water oxidation potentials. However, it suffers from poor light absorbance in the visible region. Here, we use Eu³⁺-doped Y₂O₃ nanoparticles (NPs) in combination with plasmonic gold (Au) NPs to better utilize and adsorb photons from UV and visible regions of sunlight. We attached plasmonic Au NPs on WO₃ to enhance the photocatalytic properties due to the plasmon resonance mechanism. Additional deposition of Y₂O₃:Eu³⁺ NPs on Au NPs/WO₃ improved the photoactivity of the photoanode further. Y₂O₃:Eu³⁺ NPs’ downconversion property, along with their light-scattering effect, converts ultraviolet-region photons into visible-region photons and enforces the plasmon resonance mechanism of Au NPs. Experimental results show the increase of absorbance, improvement of electron–hole separation, and enhancement in photocurrent generation of the resultant photoelectrode.

Trichoderma sp. AH pretreatment (PT) enhances the conversion and selectivity of RS and WS in supercritical methanolysis. In this work, we investigated how Trichoderma sp. AH-containing PT affected the structure of wheat straw (WS) and rice straw (RS). The enhanced straw supercritical methanolysis was mostly ascribed to structural changes in RS and WS during PT based on thorough investigations by thermogravimetry/differential thermogravimetry (TG/DTG), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). The TG/DTG study revealed that PT could only partially degrade RS and WS without significantly changing the makeup of their group. PT is effective at breaking the structure because XRD research showed that it could only somewhat alter the crystal structure of RS and WS, decreasing their crystallinity. The primary way that PT affects RS and WS is by the decrystallization of cellulose and hemicelluloses into an amorphous material. The comparative concentrations of certain molecules are altered by PT, according to XPS examination of these compounds. PT is an efficient biomass liquefaction preparation that minimizes carbohydrate loss by disrupting the structure of the biomass.

In this study, bacterial cellulose-polyelectrolyte complex (BC/PEC) composite hydrogels were prepared for an electrode separator. First, the poly(sodium 4-styrenesulfonate)/poly(dimethyl diallyl ammonium chloride) hydrogel was prepared using NaCl as a shielding agent and a dialysis tube to control the formation of the PEC hydrogel. BC was incorporated into the supporting skeleton. The 3D BC sponge was prepared by using an alkali swollen BC gel, followed by freeze-thaw cycles to develop the porous framework. The BC backbone was then cross-linked with glutaraldehyde (GA) under acidic conditions to obtain cross-linked BC (BC-GA), resulting in the improved dimensional stability of the BC skeleton in an alkali medium. Subsequently, the PEC was introduced into the BC-GA pores, resulting in the BC-GA/PEC composite hydrogel with improved mechanical and dimensional properties and thermal stability. Electrolyte permeability tests with 6 M KOH showed that BC/PEC had lower permeability (approximately 2 × 10^-2 cm²/min) compared to BC and BC-GA (1.0-1.5 × 10^-1 cm²/min) compared to the ionic conductivity of BC-GA/PEC with values of 30.9-55.9 mS/cm. The charge-discharge cycling performance of BC-GA/PEC hydrogels as a zinc battery separator was evaluated using plating/stripping tests, revealing that the zinc anode surface exhibited less corrosion and slower dendrite growth. This phenomenon was due to the decrease in Zn²⁺ crossover by either repulsion or attraction forces between Zn²⁺ and BC-GA/PEC hydrogels, making them an alternative for electrode separators in place of liquid electrolyte separators.

The stratigraphic sequence displays pronounced variations in lithological and physical characteristics along the vertical axis. The acquisition of vertically continuous variations in stratigraphic rock mechanical parameters is essential for the detailed characterization of stratigraphy, particularly in reservoir layers. Moreover, mechanical parameters are essential for the establishment of a rock mechanical stratigraphic framework. However, the existing research methods cannot obtain the complete stratum rock mechanics parameters by relying solely on a small number of rock samples. In this study, a method for continuously predicting rock mechanic parameters within geological sequences by using geophysical logging data was proposed. The method aims to solve the problems of sample scarcity and global geological feature extraction in the continuous prediction of rock mechanics parameters. This methodology achieves the continuous extraction of stratigraphic features, generation of samples, and prediction of the mechanical parameters. The research result showed that the stratigraphic feature extractor of the logging autoencoder possesses global stratigraphic perception capabilities. Stratigraphic feature extractors can precisely identify and pinpoint key locations where stratigraphic properties change, such as lithological transitions and abnormal parts within thick rock layers. The fake rock mechanical samples produced by the generator exhibit data characteristics identical to those of the genuine samples. The rock mechanics parameter prediction model with the ability to extract stratigraphic features performs significantly better than traditional models when evaluated on real data sets (the mean square errors for the friction angle and cohesion are 17.2 and 12.65, respectively, mean absolute errors are 2.85 and 2.64, respectively, and R² values are both 0.91) and produces more reasonable calculation results in the actual prediction task of Longtan Formation rock mechanics parameters compared to traditional models. This study provides an extensive applicable methodological framework to address the issues of insufficient samples and continuous prediction of geological parameters in the field of geology.

The stratigraphic sequence displays pronounced variations in lithological and physical characteristics along the vertical axis. The acquisition of vertically continuous variations in stratigraphic rock mechanical parameters is essential for the detailed characterization of stratigraphy, particularly in reservoir layers. Moreover, mechanical parameters are essential for the establishment of a rock mechanical stratigraphic framework. However, the existing research methods cannot obtain the complete stratum rock mechanics parameters by relying solely on a small number of rock samples. In this study, a method for continuously predicting rock mechanic parameters within geological sequences by using geophysical logging data was proposed. The method aims to solve the problems of sample scarcity and global geological feature extraction in the continuous prediction of rock mechanics parameters. This methodology achieves the continuous extraction of stratigraphic features, generation of samples, and prediction of the mechanical parameters. The research result showed that the stratigraphic feature extractor of the logging autoencoder possesses global stratigraphic perception capabilities. Stratigraphic feature extractors can precisely identify and pinpoint key locations where stratigraphic properties change, such as lithological transitions and abnormal parts within thick rock layers. The fake rock mechanical samples produced by the generator exhibit data characteristics identical to those of the genuine samples. The rock mechanics parameter prediction model with the ability to extract stratigraphic features performs significantly better than traditional models when evaluated on real data sets (the mean square errors for the friction angle and cohesion are 17.2 and 12.65, respectively, mean absolute errors are 2.85 and 2.64, respectively, and R² values are both 0.91) and produces more reasonable calculation results in the actual prediction task of Longtan Formation rock mechanics parameters compared to traditional models. This study provides an extensive applicable methodological framework to address the issues of insufficient samples and continuous prediction of geological parameters in the field of geology.