Preparation of a 6FDA-DAM/ODA Mixed Matrix Membrane Doped with MOFs and Its Application in Gas Separation.

Mixed matrix membranes (MMMs) can significantly improve gas separation performance, but the type and state of the filler in the membrane matrix are key indicators for the development of MMMs. Therefore, in this work, 6FDA-DAM/ODA (1:1), metal-organic frameworks (MOFs) with different particle sizes (UiO-66 and UiO-66-NH) were synthesized, and then MOFs were doped into 6FDA-DAM/ODA to prepare MMMs. The effects of the dopant materials and their particle sizes on the gas separation performance of the membranes were investigated by testing the permeability of the MMMs to H, CO, CH, and N.

Regulating the Thermodynamic Uniformity and Kinetic Diffusion of Zinc Anodes for Deep Cycling of Ah-Level Aqueous Zinc-Metal Batteries.

Zn metal anodes in mildly acidic electrolytes usually suffer from a series of problems, including parasitic dendrite growth and severe side reactions, significantly limiting the Zn utilization efficiency and cycling life. A deep understanding of the Zn stripping/plating process is essential to obtain high-efficiency and long-life Zn metal anodes. Here, the factors affecting the Zn stripping/plating process are revealed, suggesting that thermodynamic uniformity in bulk structures promotes an orderly Zn stripping process, and a fast kinetic diffusion rate on the Zn surface facilitates uniform Zn deposition.

Temperature-Robust Solvation Enabled by Solvent Interactions for Low-Temperature Sodium Metal Batteries.

The broad temperature adaptability associated with the desolvation process remains a formidable challenge for organic electrolytes in rechargeable metal batteries, especially under low-temperature (LT) conditions. Although a traditional approach involves utilizing electrolytes with a high degree of anion participation in the solvation structure, known as weakly solvation electrolytes (WSEs), the solvation structure of these electrolytes is highly susceptible to temperature fluctuations, potentially undermining their LT performance. To address this limitation, we have devised an innovative electrolyte that harnesses the interplay between solvent molecules, effectively blending strong and weak solvents while incorporating anion participation in a solvation structure that remains mostly unchanged by temperature variations.

QUEST#4X: An Extension of QUEST#4 for Benchmarking Multireference Wave Function Methods.

Given a number of data sets for evaluating the performance of single reference methods for the low-lying excited states of closed-shell molecules, a comprehensive data set for assessing the performance of multireference methods for the low-lying excited states of open-shell systems is still lacking. For this reason, we propose an extension (QUEST#4X) of the radical subset of QUEST#4 ( , , 3720) to cover 110 doublet and 39 quartet excited states. Near-exact results obtained by iterative configuration interaction with selection and second-order perturbation correction (iCIPT2) are taken as benchmark to calibrate static-dynamic-static configuration interaction (SDSCI) and static-dynamic-static second-order perturbation theory (SDSPT2), which are minimal MRCI and CI-like perturbation theory, respectively.

Triethylamine-mediated protonation-deprotonation unlocks dual-drug self assembly to suppress breast cancer progression and metastasis.

Carrier-free nanomedicines exhibited significant potential in elevating drug efficacy and safety for tumor management, yet their self assembly typically relied on chemical modifications of drugs or the incorporation of surfactants, thereby compromising the drug's inherent pharmacological activity. To address this challenge, we proposed a triethylamine (TEA)-mediated protonation-deprotonation strategy that enabled the adjustable-proportion self assembly of dual drugs without chemical modification, achieving nearly 100% drug loading capacity. Molecular dynamic simulations, supported by experiment evidence, elucidated the underlying self-assembly mechanism.

Transition Metal-Coordinated Polymer Achieves Stable Seawater Oxidation over NiFe Layered Double Hydroxide.

Seawater electrolysis has emerged as a promising approach for the generation of hydrogen energy, but the production of deleterious chlorine derivatives (e.g., chloride and hypochlorite) presents a significant challenge due to the severe corrosion at the anode.

Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups.

We present an approach to reduce this computational cost substantially, based on the partitioning of the molecule into geometrically separated torsional groups, with the dependence of the intramolecular energy and atomic point charges and dependent degrees of freedom on molecular conformation being computed as a linear combination of the contributions of these groups. This can lead to large savings in computational cost without a significant impact on accuracy, as demonstrated in the cases of N-acetyl-para-aminophenol (paracetamol) and methyl 4-hydroxybenzoate (methyl paraben). The approach is also applied successfully to two larger molecules, benzyl [4-(4-methyl-5-[(4-methylphenyl)sulfonyl]-1,3-thiazol-2-yl)phenyl]carbamate (molecule XX from the fifth CSP blind test) and (2S)-2-[4-(3-fluorobenzyloxy)benzylamino]propionamide (safinamide), for which we conduct the first reported CSP study.

Systematic degradation process of petroleum hydrocarbons by an integrated bacterial consortium under bottom seawater and surface seawater environments.

Dealing with oil spills is urgent, and bioaugmentation is a low-cost and environmentally friendly method. However, little research has been done on the remediation effect of bioaugmentation in oil-polluted environments with bottom seawater microorganisms. This work constructed the bottom seawater (S) group and surface seawater environment (T) group to study the oil degradation ability and the microbial community successions tendency with the function of integrated bacterial consortium.

An Automated Approach for Domain-Specific Knowledge Graph Generation─Graph Measures and Characterization.

In 2020, nearly 3 million scientific and engineering papers were published worldwide (White, K. Publications Output: U.S.

Confined active area and aggregation kinetic-based AuNPs@PVP nanosensors for simultaneous colorimetric detection of cysteine and homocysteine as homologues in human urine and serum.

The detection of cysteine (Cys) and homocysteine (Hcy) in biological fluids has great significance for early diagnosis, including Alzheimer's and Parkinson's disease. The simultaneous determination of Cys and Hcy with a single probe is still a huge challenge. To enlarge the differences in space structure (line and ring) and energy (-721.

Chinese herbal medicine-inspired construction of multi-component hydrogels with antibacterial and wound-healing-promoting functions.

Chinese herbal medicine (CHM) has offered a great treasure and source of inspiration for developing innovative medicinal materials and therapy. In this work, inspired by the macroscopic compatibility of and in CHM, the puerarin (PUE) and CaSO (Ca) as the main constituents, respectively, from the two herbs are co-assembled into two-component molecular hydrogels. Such two-component gels exhibited enhanced mechanical properties compared with the single-component PUE gel due to the introduction of crosslinking hydrogen bonds between PUE and Ca.

Structural and electronic transition of layered PtSe into non-layered PtSe.

Research into novel two-dimensional (2D) materials has boomed over the past decade, with a bewildering diversity of distinct properties being discovered. In this work, layered PtSe, grown by chemical vapor deposition and thermally converted to non-layered tetragonal PtSe, is experimentally and theoretically investigated. Notably, the resultant PtSe is distinctly metallic, which highlights the significance of sub-stoichiometric phases within transition metal dichalcogenide films.

Vitamin B2 Operates by Dual Thermodynamic and Kinetic Mechanisms to Selectively Tailor Urate Crystallization.

Here we demonstrate how a biologically relevant molecule, riboflavin (vitamin B2), operates by a dual mode of action to effectively control crystallization of ammonium urate (NHHU), which is associated with cetacean kidney stones. In situ microfluidics and atomic force microscopy experiments confirm a strong interaction between riboflavin and NHHU crystal surfaces that substantially inhibits layer nucleation and spreading by kinetic mechanisms of step pinning and kink blocking. Riboflavin does not alter the distribution of tautomeric urate isomers, but its adsorption on NHHU crystal surfaces does interfere with the effects of minor urate tautomer by limiting its ability to induce NHHU crystal defects while also suppressing NHHU nucleation and inhibiting crystal growth by 80% at an uncharacteristically low modifier concentration.

Spontaneously Photocatalytic Nanoplatform for Sensitive Diagnosis and Penetrated Therapy of Cancer.

In this study, a sensitive diagnosis and spontaneously photocatalytic therapy of cancer based on chemiluminescence (CL) and nanozyme was studied. Briefly, carbon nitride-supported copper nanoparticles (CuCNs) loaded with luminol (CuCN-L) were utilized to develop a microneedle patch (CuCN-L/MN). The CuCN-L probe could target overexpressed HO in the TME and actively emit CL to achieve cancer cell imaging for diagnosis.

Bromide-promoted cascade annulation of isocyanobiaryls with aldehydes through photoredox catalysis.

Herein, we report a cascade annulation of readily available isocyanobiaryls with simple aldehydes photoredox catalysis, providing a straightforward approach towards valuable 6-hydroxyalkylated phenanthridines. Mechanistic studies indicated the generation of a key acyl radical from aldehydes by hydrogen atom abstraction with a bromine radical. This protocol exhibits exceptional chemoselectivity, excellent tolerance of various functional groups and mild reaction conditions.

Measurement of multidifferential cross sections for dijet production in proton-proton collisions at .

A measurement of the dijet production cross section is reported based on proton-proton collision data collected in 2016 at by the CMS experiment at the CERN LHC, corresponding to an integrated luminosity of up to 36.3 . Jets are reconstructed with the anti- algorithm for distance parameters of and 0.

A hypoxia-targeting and hypoxia-responsive nano-probe for tumor detection and early diagnosis.

Accurate imaging of tumor hypoxia is critical for early cancer diagnosis and clinical outcomes, highlighting the great need for its detection specificity and sensitivity. In this report, we propose a probe (HTRNP) that simultaneously has hypoxia-targeting and hypoxia-responsive capabilities to enhance the tumor hypoxia imaging efficiency. HTRNP was successfully prepared through the encapsulation of Pt(II)-tetrakis(pentafluorophenyl)porphyrin (PtPFPP), which exhibits hypoxia-dependent phosphorescence, within the amphiphilic block copolymer OPDMA-PF, which has hypoxia-targeting tertiary amine -oxide moieties and hydrophobic perfluorobenzene ring structures, which highly improved the loading content and water solubility of PtPFPP.

Mapping of Amyloid-β Aggregates In Vivo by a Fluorescent Probe with Dual Recognition Moieties.

The spontaneous aggregation of amyloid-β (Aβ) leads to neuronal cell death in the brain and causes the development of Alzheimer's disease (AD). The efficient detection of the aggregation state of Aβ holds significant promise for the early diagnosis and subsequent treatment of this neurodegenerative disorder. Currently, most of the fluorescent probes used for the detection of Aβ fibrils share similar recognition moieties, such as the ,-dimethylamino group, ,-diethylamino group, and piperidyl group.

Carbon nanofibre frameworks based on a π-extended oligo(perylene) diimide for high-rate lithium-ion batteries.

Anodes play an important role in lithium-ion batteries (LIBs) and have received much attention as ideal carbon anode materials for meeting the needs for high-rate capability, long-term stability, and high energy density. In this study, a π-extended oligo(perylene) diimide (PTN) is synthesized by using a solvothermal reaction with NH·HO as the decarboxylation reaction catalyst and perylene anhydride as the precursor. A nanocarbon fiber framework can be produced through self-assembly during the carbonization process of π-extended perylene diimide oligomers.

Microfluidic-assisted sol-gel preparation of monodisperse mesoporous silica microspheres with controlled size, surface morphology, porosity and stiffness.

The controllable synthesis of monodisperse mesoporous silica microspheres with unique physicochemical properties is becoming increasingly important for a variety of applications such as catalysts, chromatography, drug delivery and sensors. Here, we report a facile microfluidic-assisted sol-gel method for the preparation of silica microspheres with precisely controlled properties such as the size of the microspheres, the surface morphology, porosity and stiffness. All these properties can be manipulated by changing specific synthesis parameters, such as changing the microfluidic channels to tune the size of the microdroplets (tens to hundreds of microns), changing the contents of the precursor solution to manipulate the surface morphology (wrinkled to smooth surface) and changing the gelation/annealing conditions to tune the porosity (surface area up to 1021 m g) and stiffness of the microspheres (elastic modulus tunable from 0.

A triphenylamine-based aggregation-induced emission active fluorescent probe for fluorescent ink, fingerprint powder, and visual detection of salmon freshness.

Background: Multifunctional fluorescent probes have attracted much attention due to their wide range of applications and high utilization. In this study, a multifunctional fluorescent probe (E)-3-(4-(7-(4-(diphenylamino)phenyl)benzo[c] [1,2,5]thiadiazol-4-yl)phenyl)acrylic acid (TBAC) based on triphenylamine was designed and synthesized.

Results: The TBAC probe provided excellent aggregation-induced emission (AIE) performance and could be used as a fluorescent ink for printing.

Nickel-Catalyzed Selective Reduction of Carbon Monoxide with Magnesium Alkyl Compounds.

Research on CO activation and homologation is pivotal for promoting sustainable chemistry and the construction of Cn molecular blocks. This work reports the nickel-catalyzed reduction of CO by magnesium alkyl compounds utilizing a bimetallic Mg/Ni synergistic strategy. The exposure of β-diketiminato ligand-supported magnesium monoalkyl compounds LMgR (L = [(DippNCMe)2CH]-, Dipp = 2,6-iPr2C6H3; R = nBu, CH3, C5H9) to 1 bar of CO in the presence of 10 mol% Ni(COD)2 (COD: 1,5-cyclooctadiene) selectively afforded the CO single-insertion product [LMg(CHO)C5H8], the dimerization product [(LMg)2(μ-C2O2)(CH3)2], and the linear trimerization product [(LMg)2(μ-C3O3)(nBu)2], respectively, depending on the R group.

Enhancement of titanium surfaces using different acid solutions at room temperature to improve bone cell responses.

Background/purpose: Early osseointegration of titanium (Ti) dental implants relies on the surface topography. Surface modification of Ti seeks to enhance bone regeneration around implants. Acid etching is the simple, less technique sensitive and cost-effective technique for surface treatment.

CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials.

The CompSafeNano project, a Research and Innovation Staff Exchange (RISE) project funded under the European Union's Horizon 2020 program, aims to advance the safety and innovation potential of nanomaterials (NMs) by integrating cutting-edge nanoinformatics, computational modelling, and predictive toxicology to enable design of safer NMs at the earliest stage of materials development. The project leverages Safe-by-Design (SbD) principles to ensure the development of inherently safer NMs, enhancing both regulatory compliance and international collaboration. By building on established nanoinformatics frameworks, such as those developed in the H2020-funded projects NanoSolveIT and NanoCommons, CompSafeNano addresses critical challenges in nanosafety through development and integration of innovative methodologies, including advanced models, approaches including machine learning (ML) and artificial intelligence (AI)-driven predictive models and 1st-principles computational modelling of NMs properties, interactions and effects on living systems.

Structure-based self-supervised learning enables ultrafast protein stability prediction upon mutation.

Predicting free energy changes (ΔΔG) is essential for enhancing our understanding of protein evolution and plays a pivotal role in protein engineering and pharmaceutical development. While traditional methods offer valuable insights, they are often constrained by computational speed and reliance on biased training datasets. These constraints become particularly evident when aiming for accurate ΔΔG predictions across a diverse array of protein sequences.