Adsorption of Methylene Blue on Activated Carbon Surfaces Obtained by Shock Compression of Graphite Using Reactive Molecular Dynamics.

This study explores the formation of functionalized carbon surfaces through shock compression of graphite in the presence of water, modeled using molecular dynamics and the ReaxFF reactive force field. The shock compression method produces activated carbon with surface functionalities, primarily hydroxyl groups, and varying morphological properties. Two approaches, unidirectional and isotropic compression, yield distinct surface structures: the former preserves a relatively flat surface, while the latter generates corrugated features with valleys and ridges.

Spectroscopic Properties and Biological Activity of Fluphenazine Conjugates with Gold Nanoparticles.

Fluphenazine (FPZ) is a well-known neuroleptic that has attracted considerable scientific interest due to its biocidal, virucidal, and antitumor properties. Although methods for encapsulating and delivering FPZ to enhance its activity and reduce side effects have been developed, there is still limited knowledge about its conjugates with gold nanoparticles (AuNPs). Therefore, the aim of this research was to develop a preparation method for stable FPZ-AuNP conjugates and to investigate their physicochemical and biological properties.

Transformation mechanism, kinetics and ecotoxicity of kaempferol and quercetin in the gaseous and aqueous phases: A theoretical combined experimental study.

The transformation and risk assessment of flavonoids triggered by free radicals deserve extensive attention. In this work, the degradation mechanisms, kinetics, and ecotoxicity of kaempferol and quercetin mediated by ∙OH, ∙OCH, ∙OOH, and O in gaseous and aqueous environments were investigated using cell experiments and quantum chemical calculations. Three radical scavenging mechanisms, including hydrogen atom transfer (HAT), radical adduct formation (RAF) and single electron transfer (SET) were discussed.

Preparation of novel lithiated high-entropy spinel-type oxyhalides and their electrochemical performance in Li-ion batteries.

Compositionally complex doping of spinel oxides toward high-entropy oxides is expected to enhance their electrochemical performance substantially. We successfully prepared high-entropy compounds, the oxide (ZnMgCoCu)FeO (HEOFe), lithiated oxyfluoride Li(ZnMgCoCu)FeOF (LiHEOFeF), and lithiated oxychloride Li(ZnMgCoCu)FeOCl (LiHEOFeCl) with a spinel-based cubic structure by ball milling and subsequent heat treatment. The products exhibit particles with sizes from 50 to 200 nm with a homogeneous atomic distribution.

Selective Arene Photonitration via Iron-Complex β-Homolysis.

Nitroaromatics, as an important member and source of nitrogen-containing aromatics, is bringing enormous economic benefits in fields of pharmaceuticals, dyes, pesticides, functional materials, fertilizers, and explosives. Nonetheless, the notoriously polluting nitration industry, which suffers from excessive discharge of fumes and waste acids, poor functional group tolerance, and tremendous purification difficulty, renders mild, efficient, and environmentally friendly nitration a formidable challenge. Herein, we develop a visible-light-driven biocompatible arene C-H nitration strategy with good efficiency and regioselectivity, marvelous substrate applicability and functional group tolerance, and wide application in scale-up synthesis, total synthesis, and late-stage functionalization.

Physicochemical characteristics of chitosan molecules: Modeling and experiments.

Chitosan, a biocompatible polysaccharide, finds a wide range of applications, inter alia as an antimicrobial agent, stabilizer of food products, cosmetics, and in the targeted delivery of drugs and stem cells. This work represents a comprehensive review of the properties of chitosan molecule and its aqueous solutions uniquely combining theoretical modeling and experimental results. The emphasis is on physicochemical aspects which were sparsely considered in previous reviews.

The Effects of the Combined Co-Expression of GroEL/ES and Trigger Factor Chaperones on Orthopoxvirus Phospholipase F13 Production in .

Heterologous protein expression often faces significant challenges, particularly when the target protein has posttranslational modifications, is toxic, or is prone to misfolding. These issues can result in low expression levels, aggregation, or even cell death. Such problems are exemplified by the expression of phospholipase p37, a critical target for chemotherapeutic drugs against pathogenic human orthopoxviruses, including monkeypox and smallpox viruses.

NiNC Catalysts in CO-to-CO Electrolysis.

CO-to-CO electrolyzer technology converts carbon dioxide into carbon monoxide using electrochemical methods, offering significant environmental and energy benefits by aiding in greenhouse gas mitigation and promoting a carbon circular economy. Recent study by Strasser et al. in Nature Chemical Engineering presents a high-performance CO-to-CO electrolyzer utilizing a NiNC catalyst with nearly 100% faradaic efficiency, employing innovative diagnostic tools like the carbon crossover coefficient (CCC) to address transport-related failures and optimize overall efficiency.

Chitosan-Based Nanocapsules as a Delivery System of Hydrophobic Carnosic Acid, A Model Neuroprotective Drug.

Introduction: Since the population of Europe is rapidly aging, the number of cases of neurodegenerative diseases sharply increases. One of the most significant limitations of current neurodegenerative disease treatment is the inefficient delivery of neuroprotective drugs to the affected part of the brain. One of the promising methods to improve the pharmacokinetic and pharmacodynamic properties of antioxidants is their encapsulation in nanocarriers.

Regulation of Metal-Support Interaction in Single-Atom Catalysis.

In recent years, single-atom catalysts (SACs) with separated active centers and high atom utilization have grown significantly as a significant area of catalytic research. In catalytic applications, SACs of various kinds have demonstrated exceptional performance, so the study of the catalytic mechanism of SACs provides a clearer direction for the preparation of catalysts with high performance. Strong linkages between the single atoms and the support are necessary to overcome the tendency of single atoms to aggregate into clusters, which is called metal-support interaction (MSI).

The dispersion method does not affect the in vitro genotoxicity of multi-walled carbon nanotubes despite inducing surface alterations.

Multi-walled carbon nanotubes (MWCNTs) are a desirable class of high aspect ratio nanomaterials (HARNs) owing to their extensive applications. Given their demand, the growing occupational and consumer exposure to these materials has warranted an extensive investigation into potential hazards they may pose towards human health. This study utilised both the in vitro mammalian cell gene mutation and the cytokinesis-blocked micronucleus (CBMN) assays to investigate genotoxicity in human lymphoblastoid (TK6) and 16HBE14o human lung epithelial cells, following exposure to NM-400 and NM-401 MWCNTs for 24 h.

Enhanced NH-SCR activity of Cu-SAPO-34 by regulating Si distribution an interzeolite conversion strategy.

An interzeolite conversion (IZC) method was developed for the rapid synthesis of Cu-SAPO-34 from SAPO-37, achieving isolated Si distribution and optimized Cu states. The resulting Cu-SAPO-34 exhibited exceptional NH-SCR performance, with over 90% NO conversion from 200-600 °C due to proper acidity and Cu status generated from the isolated Si.

Development and Analysis of Bilayer Foamed Oleogels Stabilized with Ecogel™: Exploring the Role of Tween 80 in Modifying Physicochemical Properties.

Oleogels are structured materials formed by immobilizing oil within a polymer network. This study aimed to synthesize bilayer foamed oleogels using Ecogel™ as an emulsifier-a natural gelling and emulsifying agent commonly used to stabilize emulsions. Ecogel™ is multifunctional, particularly in cosmetic formulations, where it aids in creating lightweight cream gels with a cooling effect.

Effects of Sizing Agents and Resin-Formulated Matrices with Varying Stiffness-Toughness Ratios on the Properties of Carbon Fiber Epoxy Resin Composites.

Interlaminar shear strength (ILSS) and compressive strength are two of the most critical properties of carbon fiber-reinforced polymer (CFRP). In this report, three types of epoxy resins-4,4'-diaminodiphenylmethane epoxy resin (AG-80), bisphenol A epoxy resin (E-1NT), and novolac epoxy (EPN)-were studied. E-1NT is characterized by low viscosity and low cost but exhibits poor mechanical properties, while AG-80 offers better wetting with carbon fiber.

The Formation of γ-Valerolactone from Renewable Levulinic Acid over Ni-Cu Fly Ash Zeolite Catalysts.

Zeolites with different structures (P1, sodalite, and X) were synthesized from coal fly ash by applying ultrasonically assisted hydrothermal and fusion-hydrothermal synthesis. Bimetallic catalysts, containing 5 wt.% Ni and 2.

Single-Atom Catalysts on CN: Minimizing Single Atom Pt Loading for Maximized Photocatalytic Hydrogen Production Efficiency.

The use of metal single atoms (SAs) as co-catalysts on semiconductors has emerged as a promising technology to enhance their photocatalytic hydrogen production performance. In this study, we describe the deposition of very low amounts of Pt SAs (<0.1 at %) on exfoliated graphitic carbon nitride (CN) by a direct Pt-deposition approach from highly dilute chloroplatinic acid precursors.

Stable and Promiscuous Galactose Oxidases Engineered by Directed Evolution, Atomistic Design, and Ancestral Sequence Reconstruction.

Galactose oxidase (GOase) is a versatile biocatalyst with a wide range of potential applications, ranging from synthetic chemistry to bioelectrochemical devices. Previous GOase engineering by directed evolution generated the M-RQW mutant, with unprecedented new-to-nature oxidation activity at the C6-OH group of glucose, and a mutational backbone that helped to unlock its promiscuity toward other molecules, including secondary alcohols. In the current study, we have used the M-RQW mutant as a starting point to engineer a set of GOases that are very thermostable and that are easily produced at high titers in yeast, enzymes with latent activities applicable to sustainable chemistry.

Theoretical Study on Second-Order Nonlinear Optical Responses of Pyrazine-carbazole Derivatives in Gas, Solution, and Crystal States.

The packing fashion of an organic molecule in the crystal plays a critical role in the global nonlinear optical (NLO) responses under ambient conditions. To better understand how the crystal packing affects the first hyperpolarizability (β) and achieve efficient NLO material, herein, the three positional isomers (regioisomers) through changing the substituted position of 3-carbazole-pyrazine-based isomers were performed. The phenyl groups with different positions (-, -, and -) of pyrazine, named , , and , are theoretically studied in gas, solvent, and solid states by using the polarizable continuum model and the combined quantum mechanics and molecular mechanics method, respectively.

High-Temperature-Mediated Assembly of Polyoxometalate-Induced Ordered Carbonaceous Superstructures.

Constructing hierarchical superstructures through one-step bottom-up synthesis poses significant challenges due to strong interactions between additives and micelles, which hinders the formation of heterogeneous configurations. Here, we propose a high-temperature-mediated method to weaken these interactions and manipulate the thermal instability of micellar templates. This approach successfully synthesizes hierarchical superstructures that combine a carbonaceous nanosheet substrate with polyoxometalate (POM)-induced, highly ordered discontinuous nanodots in a single preparation step.

Low-valence platinum single atoms in sulfur-containing covalent organic frameworks for photocatalytic hydrogen evolution.

This study focuses on optimizing catalytic activity in photocatalytic hydrogen evolution reaction by precisely designing and modulating the electronic structure of metal single atoms. The catalyst, denoted as PtSA@S-TFPT, integrates low-valence platinum single atoms into sulfur-containing covalent organic frameworks. The robust asymmetric four-coordination between sulfur and platinum within the framework enables a high platinum loading of 12.

Activation of tert-Butyl Hydroperoxide by Zr(IV) Stabilized by Polyoxotungstate Scaffolds.

Zr-monosubstituted polyoxometalates (Zr-POMs) of the Keggin (BuN)[{PWOZr(μ-OH)}] (Zr-K), Lindqvist (BuN)[{WOZr(μ-OH)}] (Zr-L), and Wells-Dawson (BuN)H[{PWOZr(μ-OH)}] (Zr-WD) structures are capable of heterolytic activation of the environmentally benign oxidant tert-butyl hydroperoxide (TBHP) and catalyze epoxidation of alkenes and oxidation of alcohols to carbonyl compounds. Catalytic activity of corresponding Ti-POMs is much lower. Among Zr-POMs, Zr-K revealed higher epoxide yields.

State of the Art and Challenges in Complete Benzene Oxidation: A Review.

Increased levels and detrimental effects of volatile organic compounds (VOCs) on air quality and human health have become an important issue in the environmental field. Benzene is classified as one of the most hazardous air pollutants among non-halogenated aromatic hydrocarbons with toxic, carcinogenic, and mutagenic effects. Various technologies have been applied to decrease harmful emissions from various sources such as petrochemistry, steel manufacturing, organic chemical, paint, adhesive, and pharmaceutical production, vehicle exhausts, etc.

High-Temperature Behavior of Pd/MgO Catalysts Prepared via Various Sol-Gel Approaches.

A series of Pd/MgO catalysts based on nanocrystalline MgO were prepared via different sol-gel approaches. In the first two cases, palladium was introduced during the gel preparation, followed by drying it in supercritical or ambient conditions. In the third case, aerogel-prepared MgO was impregnated with an ethanol solution of Pd(NO).