Seawater-based zinc-iodine batteries are promising for marine energy storage, offshore renewable integration, and deep-sea robot power supply owing to their intrinsic safety, low cost and abundant electrolyte resources. Their practical deployment, however, is limited by zinc anode instability in complex seawater electrolytes, which accelerates corrosion and dendrite growth, and by iodine cathodes with sluggish kinetics and severe polyiodide migration, resulting in poor reversibility. Here, we develop a multifunctional catalytic strategy that simultaneously stabilizes the zinc-electrolyte interface via passivation protection and activates iodine redox chemistry through hybridized pi(sp-p) orbital interactions, enabling efficient zinc-iodine conversion while suppressing parasitic polyiodide reactions. Consequently, the flexible modified cells retain a stable capacity of 130 mAh g(-1) over 25 000 cycles and deliver Ah-level capacities of 1.01 Ah and 0.41 Ah with 100 and 2700 cycles, respectively, while maintaining mechanical robustness and stable operation from 0 to 25 degrees C, underscoring their potential for application in practical seawater-based batteries toward offshore energy storage.

Background/Objectives: Osteoporosis remains a clinically important metabolic bone disorder with limited bone-forming therapeutic options. SET domain bifurcated protein 1 (SETDB1) is involved in osteogenic epigenetic regulation, but small-molecule discovery guided by SETDB1-associated structural regions remains limited. This study aimed to identify a candidate compound with in silico relevance to a SETDB1-associated ligand-bound pocket and assess its association with early osteogenic readouts. Methods: A computational–experimental workflow was used, including hierarchical molecular docking, MM-GBSA rescoring, ADMET-based prioritization, redocking validation, molecular dynamics simulations, and preliminary in vitro evaluation in MC3T3-E1 cells. Compound 271 (C271) was selected based on structure-based screening results and predicted developability-related properties. Cytocompatibility, alkaline phosphatase (ALP) activity and staining, selected molecular markers, and SETDB1–H3 molecular dynamics behavior were evaluated. Results: Redocking reproduced the reference binding mode, and molecular dynamics simulations indicated that C271 maintained a relatively persistent conformation around the predicted SETDB1-associated pocket. Comparative SETDB1–H3 simulations showed altered H3 dynamics and SETDB1–H3 contact patterns in the C271-containing system. In cell-based assays, C271 showed no appreciable cytotoxicity within the tested concentration range and was associated with increased ALP activity and staining. C271 treatment was accompanied by higher global H3K9me3 and Runx2 levels, whereas SETDB1 protein abundance remained largely unchanged. Conclusions: C271 was identified as a computationally prioritized SETDB1-related candidate compound associated with early osteogenic-associated cellular responses. The evidence supports computational plausibility and cell-level association, but does not establish direct SETDB1 engagement, SETDB1 enzymatic modulation, SETDB1-dependent causality, or late-stage osteogenic maturation/mineralization. Given the single-compound evaluation, further target-engagement, enzymatic, and functional studies are needed.

Potassium dihydrogen phosphate (KDP) crystal, valued for its high nonlinear-optical coefficient and laser-damage threshold, is indispensable for inertial-confinement-fusion devices. Chemical mechanical polishing (CMP) is the most effective method for planarizing KDP crystal, combining chemical and mechanical actions. During CMP, the slurry forms a reaction layer on the crystal, which is then removed by micro-cutting under pad pressure and abrasive particles. It is necessary to conduct research on the mechanical removal of KDP crystal with chemical reaction layers. A molecular dynamics model for double-abrasive scratching of amorphous surface KDP crystal was established to study the material removal under the combined action of mechanical removal. The effect of abrasive spacing and scratching depth on temperature, stress, surface morphology, and structural evolution was investigated. High-temperature chips generated by the first abrasive accumulate ahead of the second, causing pronounced heat and stress concentrations. Reduced spacing superimposes forces between abrasives, intensifying chip pile-up and roughness. Deeper scratching also piles more atoms, enlarging high-temperature and high-stress zones. When scratching depth is 2 nm and both lateral and longitudinal spacing of the abrasives are 8 nm, the material removal effect is optimal. These results also provide theoretical guidance on the arrangement of the polishing pad and applied forces.

Separating acetonitrile-water azeotropic systems is challenging due to unclear molecular-level interaction mechanisms of ionic liquids (ILs). This study investigated ILs ([Emim]Br, [Bmim]Br, [Emim][BF4], and [Bmim][BF4]) as entrainers using experimental and theoretical approaches to elucidate the azeotropic point-breaking mechanism. Molecular dynamics (MD) simulations were employed to analyze binary and ternary solutions, while density functional theory (DFT) at B3LYP/6-311 + G(d) was used to refine the complexation energies and Boltzmann-averaged multiple isomers. Vapor-liquid equilibrium (VLE) data (T, x, and y) for the pseudobinary systems of acetonitrile, water, and ILs at 101.33 kPa were measured and correlated using the nonrandom two-liquid (NRTL) model. The results show that ILs exhibit a stronger salting-out effect than solvation, enhancing the relative volatility of acetonitrile and eliminating the azeotropic point. The salting-out efficacy followed the order [Emim]Br > [Bmim]Br > [Emim][BF4] > [Bmim][BF4], with [Emim](+) and Br- being the most effective. These findings highlight the ILs' potential for efficient, sustainable industrial azeotrope separation.

Due to wide forbidden band, high thermal conductivity and large breakdown field strength, single crystal silicon carbide (SiC) is widely used in many fields such as aerospace and new energy vehicles. Chemical mechanical polishing (CMP) is the main way to realize the flattening of SiC crystal surface, in which the chemical reaction between the slurry and SiC crystal surface is one of the important factors affecting the wafer surface quality and material removal. The high chemical inertness of SiC crystal makes it extremely difficult for chemical reactions to occur on its surface. Although alcohol additives are outstanding in chemical mechanical polishing of SiC crystal, but the specific chemical reaction mechanism is unclear. In this study, ReaxFF molecular dynamics simulation is used to investigate the chemical reaction mechanism of alcohol additives with SiC crystal surfaces after scratching. It is found that the chemical oxidizing activity of alcohol additives on the SiC crystal surface is in the following order from strong to weak: ethylene glycol > methanol > ethanol > water. The additive molecules react with SiC crystal by dissociative adsorption and hydroxyl bonding to Si atoms to form Si-O-Si bonds, resulting in a softened layer. The softened layer is then removed by the mechanical action of the polishing pad. Fixed abrasive chemical mechanical polishing of SiC crystal is carried out, and the reaction mechanism of water-based alcohol additives with SiC crystal is proposed in combination with ReaxFF molecular dynamics simulation results. A reference is provided for the subsequent mechanism study of SiC crystal CMP process.

Reactive oxygen species (ROS) play a central role in degrading many environmental pollutants and oxidizing low-valence metal ions due to their high oxidation potential and environmental sustainability. However, due to the influence of the solution coordination environment, it is always difficult to regulate the species and concentration of short-lived ROS. In this work, we first qualitative and quantified the ROS species including O-2(-), HO2-, and OH, with the concentrations as high as 147 mu M. DFT calculation suggested that inducing O-2 molecule can intensify charge depletion around NaOH and then accelerate the single electron reduction of O-2, where the concentration of ROS elevated from 0.12 mM to 5.34 mM after employing a fine-bubble diffuser to form O-2 microbubbles. Additionally, it was found the addition of Fe2+/Fe3+ can regulate the formation of OH and O-2(-) by Fenton-like reactions and stabilize the concentration of O-2(-) at 25.67 to 37.07 mu M. Based on this, a micro-bubbles reactor was manufactured to increase the oxidation and leaching efficiency of low-valence V(III) and Cr(III) by 17.5 similar to 41 times, realize the efficient recovery of V(V) and Cr(VI) from vanadium slag. This study provides a comprehensive ROS profile in concentrated alkaline solutions, establishing a foundation for innovative approaches to enhance, control, and apply ROS production.

The experiment aimed to investigate the effects of bentonite addition ratio on the physicochemical properties and particle quality of corn-soybean meal mixed powder. Corn and soybean meal were crushed and mixed in a mass ratio of 6∶4, followed by the addition of 0 (control group), 1%, 2%, 3%, and 4% bentonite, respectively. The physical and chemical properties of the mixed powder with bentonite in different addition proportions and the particle quality after pelletizing were determined. The results showed that compared with the control group, the angles of repose of the mixed powder in 2%, 3%, and 4% groups were significantly increased (P0.05), and the friction angles in each experimental group were significantly decreased (P0.05). As the proportion of bentonite added increased, the angles of repose of the mixed powder in each experimental group gradually increased and the friction angles gradually decreased. The water absorption index of each experimental group was significantly lower than the control group (P0.05), and it showed a continuous downward trend as the proportion of bentonite added increased. Compared with the control group, the peak viscosity and disintegration value of 3% and 4% groups were significantly decreased (P0.05), the gelatinization temperature was significantly increased (P0.05). Compared with the control group, the particle durability index of each experimental group was significantly increased (P0.05), and the particle hardness of 3% and 4% groups was significantly increased (P0.05). When the proportion of bentonite added increased, the electricity consumption per ton of material showed a trend of first rising and then falling, and each experimental group was significantly higher than the control group (P0.05). The study indicates that bentonite has a positive impact on improving pellet feed quality, but it reduces the fluid properties of mixed powder, increases electricity consumption per ton of feed produced, causes machine blockage problems during the feed manufacturing process, and hinders improvement of production efficiency. Therefore, while meeting both animal nutritional requirements and pellet mill production capacity, bentonite can be appropriately added to enhance pellet feed quality, with a suitable inclusion rate of 2%.

Stimuli-responsive aggregation-induced emission luminogen (AIEgen)-based hydrogels exhibit tunable fluorescent signals in response to external stimuli, providing a suitable platform for sensing. As the largest sensory organ in the body, the response of skin temperature and X-ray dosage is crucial in predicting and diagnosing a range of diseases, and effective cancer radiotherapy. In this study, dual-responsive hydrogels are prepared by incorporating ratiometric fluorescent AIEgen-based microgels into polyvinyl alcohol (PVA). Experimental and molecular dynamics (MD) simulation results indicate that the AIEgen-based microgels enhance the mechanical and adhesive strength of the PVA hydrogels while maintaining good biocompatibility. Variations in temperature or X-ray exposure affect the chemical structure of the co-monomer or disulfide/diselenium-containing crosslinkers, which influences the molecular motion of the synthesized AIEgen; the other fluorescent molecules are unaffected. Consequently, the ratiometric fluorescent signals emitted by the AIE microgel-embedded hydrogels exhibit spectral and visual variations in response to changes in temperature and X-ray exposure. Applying support vector machine (SVM) regression, the hydrogel can achieve improved spectral accuracy. The hydrogel is shown to accurately sense skin temperature and effectively map radiotherapy dose levels.

Ultra -flexible liquid metal (LM) composites have significant potential in various applications, including soft robotics, wearable electronics, and human - machine interactions. This burgeoning field necessitates mass production at a critical scale alongside highly accurate and fully automated technology. In this study, a direct inkwriting (DIW) 3D all -printing strategy was developed, integrating cellulose nanofibrils (CNF), water -based polyurethane (WPU), and LM to fabricate high-performance LM -based electronic films, circuits, and diverse 2D or 3D structures. The stable ternary interface system was investigated, and bimolecular interpenetrating network system of CNF/WPU significantly enhanced the flexibility, reducing LM damage, mitigation, and leakage. Moreover, the systematic control of the DIW all -printing process facilitated high -resolution and excellent printability. The super -flexibility and precise electrical conductivity were demonstrated by investigating bending deformation and recyclable electrical signals. Electronics based on ultra -flexible LM, with a high LM content (78.0%), exhibited an accurate electrical response to bending deformation, extraordinary flexibility, and recyclable durability (up to 500 cycles). Notably, the all -printed system facilitates the complete automation, complex structuring, and precise moulding of various appliances. DIW 3D all -printing of LM has the potential to create complex conductive architectures for programmable and multi -material LM -based electronics, meeting high -precision, large-scale, and automated production requirements.

To obtain crystal products with ideal morphology and better quality, it is important to fully understand and grasp the affecting mechanism of solvents on crystal morphology. In this work, the interactions between solvent/solute molecules and different crystal faces of pyriproxyfen are investigated by a combination of experiments and molecular simulations. It is found that pyriproxyfen crystals grow into a lamellar morphology in methanol and ethanol, while the crystal grows into a three-dimensional shuttle morphology in n-butanol and n-heptane. Molecular simulations reveal that the molecular arrangement of crystal faces makes the alcohol hydroxyl adsorption sites exposed in different degrees, and the (002) face is more sensitive to alcohol hydroxyl than other faces. The adsorption of alcohol hydroxyl groups hinders the growth of crystal planes, so (002) and (102) faces become the main crystal planes in methanol and ethanol, and the lamellar crystal is formed. The developed knowledge of the growth mechanism based on the interaction between the solvent and crystal interface can be conducive to the further optimization of the pyriproxyfen crystal products.

The main uses of bullets are as projectiles in firearms for military, law enforcement, and civilian purposes. However, bullets have significant industrial applications beyond their role in weaponry, such as precision drilling, cutting, and shaping of hard materials. Steel bullets have a very resistant structure and will not be damaged if exposed to corrosion. Other applications that are resistant to strike and projectiles, such as the automotive and aerospace industries, are based on fibers or fabrics with high toughness and tensile strength, such as Kevlar and p -aramid fibers, which are impregnated with some thermoplastic or thermoset polymers. Therefore, in the upcoming research, the impact of external force (EF) with various values (0.1, 0.2, 0.3, 0.4, and 0.5 V/Å) on the strength of Kevlar nanofibers reinforced with silicon dioxide (SiO2) nanoparticles and ethylene glycol (EG) has been investigated using LAMMPS software. EG and SiO2 nanoparticles with 10 and 2 vol% were added to Kevlar fabrics, creating a shear thickening fluid (STF) nanocomposite. The energy parameters of the interaction between the particles, collision velocity, and the center of mass have been calculated. The findings of the research indicate an increase in the interaction energy from 111271.85 to 154351.15 kcal/mol, an increase in the collision velocity from 0.7046 to 1.5812 Å/fs and an increase in the center of mass from 0.62671 to 1.1670 Å due to the EF applied from 0.2 to 0.4 (kcal/mol)/Å. These results show EF should be optimized in actual cases for the collision process to occur effectively.

In order to theoretically study the growth morphology of dihydroxylammonium 5,50-bistetrazole-1,10-dio late (TKX-50) crystal in different solvent systems, crystal-solvent models were established, and then molecular dynamics (MD) methods were adopted as a means to simulate particle motion. Modified attachment energy (MAE) model was employed to calculate the growth morphology of TKX-50. The sim-ulation results demonstrate that COMPASS force field and RESP charge are suitable for molecular dynam-ics simulation of TKX-50. The morphologically dominant growth surfaces of TKX-50 in vacuum are (0 2 0), (0 1 1), (1 1 -1), (1 0 0) and (1 2 0), respectively. In water (H2O) and N, N-dimethylformamide (DMF) solvents, the (1 1 -1) face is the largest in the habit face, the growth rate of (0 2 0) face becomes faster. With the increase of temperature, the aspect ratios of TKX-50 crystal in DMF solvent increase, and the areas of the (1 2 0) faces decrease. In ethylene glycol /H2O mixed solvent system with volume ratio of 1/1, aspect ratio of TKX-50 is relatively small. In formic acid /H2O mixed solvents with different volume ratios (1/4, 1/3, 1/2, 1/1 and 2/1), aspect ratio of TKX-50 is relatively small when volume ratio is 1/2. (c) 2022 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved.

The process intensification (PI) technologies and strategies for crystal growth were summarized and discussed.

Metal-free g-C3N4 has received wide attentions because of the economy and environmental friendliness of it. However, the synthesis of simple and efficient g-C3N4 modified materials is still challenging. In this study, series of novel N-doped porous thin-walled g-C3N4 nanotubes (CNx) were synthesized through supramolecular self -assembly and thermal polymerization using melamine and aminourea hydrochloride as raw materials. SEM, XRD, XPS, etc. were used to analyze microscopic morphology and chemical structure of synthesized photo -catalysts. PL spectra, EIS Nyquist curves and UV-vis DRS, etc. were applied to study the photoelectrochemical and optical properties. Besides, the performance of the synthesized catalysts was illustrated through TC photo -degradation experiments, and the degradation rate of tetracycline (TC) by CN0.75 can reach to 93.0 % and the reaction rate constant was calculated to be 0.1347 min-1. The excellent photocatalytic activity is primarily related to higher specific surface area and the formation of midgap states after N doped, which is conducive to the separation of charges. Finally, the possible pathways and mechanisms were proposed by determining the degradation intermediates and active species in the TC photodegradation process.

In order to correctly understand the mechanical behavior, damage mode and damage mechanism of AlSi10Mg optimized structure under compressive load, a series of experimental and simulation studies were carried out. The stress-strain response, bearing capacity, energy absorption characteristics, damage mode and mechanism of the structure are analyzed and discussed. The results show that AlSi10Mg porous structure has obvious strain hardening effect, but no obvious strain rate effect. The volume fraction of AlSi10Mg porous structure increased from 9.43% to 22.15%, and its bearing strength increased from 22.34 MPa to 50.98 MPa. The optimized design structure is complex in this paper, which eliminates un -desirable failure modes, and the benefit of high specific energy absorption is retained. The experimental and simulation results show that shear failure is the main cause of structural damage, and the normal of the failure section and the load action direction are roughly inclined at an angle of 45 degrees similar to 55 degrees. The research results can provide an important reference for the optimal design of porous metal structure. (c) 2021 Elsevier B.V. All rights reserved.

In order to correctly understand the bearing capacity, failure mode and failure mechanism of AlSi10Mg porous optimized structures at different strain rates under compressive load, a series of experimental and simulative studies were carried out. Through quasi-static and modified Split Hopkinson Pressure Bar (SHPB) experiments, the damage failure modes of the AlSi10Mg porous structures with three different volume fractions are obtained at different strain rates. The stress-strain curves of AlSi10Mg porous structures obtained from the experimental results at different high strain rates show that its mechanical behavior is not sensitive to strain rates. Combined with meso-structure analysis and high-precision numerical simulation, it is found that the shear failure of AlSi10Mg porous structures due to relative dislocation along the inclined section under axial compressive load is the most direct cause of failure, which reveals its failure mechanism. Combining experimental research and theoretical analysis, the energy absorption characteristics and influencing factors of AlSi10Mg porous structures are determined at different strain rates. At the same time, the prediction models of dynamic elastic modulus and dynamic compressive strength of AlSi10Mg porous structures are constructed, which accurately describe the variation law between dynamic elastic modulus, dynamic compressive strength and structural volume fractions. These research works in this paper will provide an important reference for the structure optimal design of lightweight, strong energy absorption and impact resistance.

MFI zeolite nanosheets have tremendous application potential in adsorption, separation and catalysis fields, which has become one of the hot topics in control synthesis and application of MFI zeolite due to its open framework structure, large external surface, optimized surface acidity, highly accessible acid sites and excellent molecular mass transfer properties. This review focuses on the synthesis mechanism and template types by in-situ hydrothermal synthesis and post-synthesis, as well as the influencing factors of thickness, lamellar spacing and orderliness in depth on the manufacturing and utilization of MFI zeolite nanosheets. The development of MFI zeolite nanosheets with low economic cost and suitable for mass production, as well as its application in the preparation of ultrathin zeolite membranes, catalysis of organic macromolecular reactions, and the preparation of metal catalysts supported by MFI zeolite nanosheets, are the main future research directions.

To study the properties of 2,3,5,6-tetra(1H-tetrazol-5-yl)pyrazine (H4TTP) and 1,1'-diamino-2,2'-dinitroethylene (FOX-7) blending system, the structures of H4TTP, FOX-7, and H4TTP/FOX-7 dimers were optimized using density functional theory (DFT), and the mechanical properties and cohesive energy densities (CED) of H4TTP/FOX-7 blends with different mass ratios were calculated by molecular dynamics (MD) simulation. The results show that the HOMO of H4TTP is distributed on the pyrazine and tetrazole rings, while the LUMO is mainly distributed on the pyrazine ring, with a small contribution from the tetrazole ring. The HOMO of FOX-7 molecules is mainly located on the CC bonds, while the LUMO is mainly located on the nitro groups. The most stable dimer, (I), was formed when the interaction between frontier MOs is possible and hydrogen bond is formed between two monomers, which was confirmed by the Reduced Density Gradient (RDG) isosurface graph. MD studies were carried out to examine the mechanical properties and cohesive energy density of the blending systems. In monomer systems, FOX-7 has the strongest rigidity and best ductility, while H4TTP has the largest elasticity and best toughness. In the blending systems, we found that various mechanical properties and CED values were different from those of monomers, which improves the sensitivity of H4TTP and the safety of explosives.

To understand the role of dimethyl sulfoxide (DMSO) on the crystal growth morphology of 2,3,5,6-tetra(1H-tetrazol-5-yl)pyrazine (H4TTP), the vacuum morphology of H4TTP crystal was predicted by the Bravais-Friedel-Donnay-Harker (BFDH) and the attachment energy (AE) models. The growth morphology of H4TTP in DMSO solvent was predicted using a modified AE model. The results show that the main growth surfaces of H4TTP in vacuum are (1 0 0), (0 0 2), (0 1 1), and (1 1 0) surfaces. Among them, (1 0 0) surface is the most important growth surface. (0 0 2) surface is the roughest crystal surface, while (1 1 0) surface is the flattest. (1 1 0) surface grows rapidly, and (1 0 0) surface has the greatest morphological importance. The analysis of radial distribution function shows that (1 0 0) surface has the strongest hydrogen bonding interactions in the interface between H4TTP and DMSO solvent.

Herein, composite extrusion deformation and heat treatment process at various temperatures were studied on a new type of Al-Zn-Mg-Cu alloy billet. The influence of pre-deformation and the final forming of extrusion and heat treatment of annular channel corner extrusion on the microstructure evolution and mechanical properties were explored. The results show that the extrusion process could further refine the structure and break the coarse θ phase. The grains can be refined again after the deformed sample was treated by solution-aging treatment. At the same time, a fine, dispersed second phase is precipitated around the fine recrystallized grains. This is the main reason for the increase in alloy elongation and tensile strength. The best heat treatment process parameters for the formed cup-shaped structure are 480 °C × 1 h solid solution and 120 °C × 24 h aging. The strengthening of the alloy mainly includes three mechanisms: fine grain strengthening, precipitation strengthening, and dispersion strengthening.