Unveiling DNAPLs solubilization mechanisms: How hydrophobic chain length governs characteristics in novel sugar-based Gemini surfactants.

Surfactant-enhanced aquifer remediation (SEAR) is an effective strategy for removing dense non-aqueous phase liquids (DNAPLs) from contaminated groundwater. While Gemini surfactants possess unique dimeric structures and excellent physicochemical properties, the role of hydrophobic chain length in governing their solubilization performance has not been systematically clarified. Here, five sugar-based anionic-nonionic Gemini surfactants (SANG 06, 08, 09, 10, and 13) with different hydrophobic chain lengths were synthesized and evaluated.

Efficient conversion of polyethylene to light olefins by self-confined cracking and reforming.

The production of light olefins from polyethylene (PE) has significant industrial potential. Zeolites have been widely used in petroleum refining for their ability to cleave C-C/C-H bonds and facilitate light olefins selectivity, thanks to their adjustable acidity and pore structure. However, the interaction between zeolites and conventional hydrocarbons or polymer reactants is quite different, a distinction frequently overlooked but has great influence on their reaction.

Dimension-Tunable Supramolecular Organic Frameworks with Chiral Pore Channels for Selective Guest Encapsulation and Enhanced Circularly Polarized Luminescence.

Here, we report a dimension-tunable supramolecular organic framework (SOF) with chiral pore channels, which shows selective guest encapsulation and enhanced circularly polarized luminescence (CPL). SOFs from a chiral para-substituted bis-naphthalene bis-urea (PNU) are fabricated by both vapor diffusion crystallization and an antisolvent self-assembly approach, leading to the formation of one-dimensional (1D) micrometer-sized single crystal and two-dimensional (2D) plate-like and three-dimensional (3D) octahedral self-assembled microstructures, respectively. The similar permanent porosity of these dimension-tunable chiral SOFs is collectively proved by N adsorption-desorption experiments, single-crystal structure, high-resolution transmission electron microscopy (HR-TEM), and density functional theory (DFT) calculations.

Behavior Regulation of *CO over Self-Evolution Tandem Catalysts Under Tuned Interfacial Electric Field Boosts CO Electroreduction.

Tandem or self-evolution Cu-based catalysts effectively regulate *CO to promote the conversion of CO electroreduction to multicarbon (C) products. DFT calculations reveal that the adsorption capacity of *CO varies under different interfacial electric field intensities for the Cu, Ag/Cu, Pd/Cu, and Au/Cu models. Accordingly, we design three kinds of self-evolution tandem catalysts and investigate the adsorption and migration behaviors of *CO under interfacial electric fields.

Preparation of Hierarchical Ti-Sil-BEA Zeolite by Silanization Modification for the Application in Dicyclopentadiene Epoxidation Reaction.

The pore-expanding modification of zeolites is an important means to improve their catalytic performance. This study demonstrates the postsynthesis of Ti-Sil-BEA zeolites via silanization-modified parent BEA zeolite and its application in catalyzing epoxidation reactions of dicyclopentadiene (DCPD). The zeolites were characterized by BET, X-ray diffraction, scanning electron microscopy, transmission electron microscopy, UV-vis spectroscopy, and X-ray electron spectroscopy.

Engineering Cavity and Aperture Binding Sites Within a Metal-Organic Cage for Up- and Down-Regulation of Catalysis.

Engineering molecular recognition events into catalytic systems to precisely control the up- or down-regulation of catalysis in a biomimetic fashion is a challenging goal in supramolecular chemistry. In this work, we report on the construction of a new metal-organic cage, Zn L tetrahedron 1, using a protonated azacalix[3](2,6)pyridine-based ligand as the capping faces. The cage features a large cavity and wide gaps between its faces, enabling the simultaneous binding of anionic guests centrally and peripherally.

Kinetic Study on the Reaction and Deactivation Behavior of Hydrodearomatization Catalysts During Initial Use.

Amidst increasing environmental regulations, reducing the aromatic content in diesel oil has become a challenge in the refining industry. This study investigated the kinetics of hydrodearomatization and catalyst deactivation on a CoMo/AlO catalyst using a fixed-bed reactor in the lab. Experiments were conducted with blended feedstocks of straight-run diesel and catalytic cracking diesel.

Trifluoromethoxy- and Fluorobenzhydryl-Tuned Nickel Catalysts for Polyethylene Elastomers.

A series of -trifluoromethoxy-substituted and fluorobenzhydryl-functionalized 1,2-bis(imine)acenaphthene ligands: 1-[2,6-{(4-F-CH)CH}-4-FCOCHN]-2-(ArN)CCH (Ar = 2,6-MeCH, 2,6-EtCH, 2,6-iPrCH, 2,4,6-MeCH, 2,6-Et-4-MeCH), were synthesized and used to generate their corresponding nickel(II) bromide complexes (-). Elemental analysis, F NMR, and FT-IR spectroscopy were employed to characterize these five nickel complexes. Single-crystal X-ray diffraction of and confirmed distorted tetrahedral geometries.

Stochastic resolution of identity to CC2 for large systems: Oscillator strength and ground state gradient calculations.

An implementation of stochastic resolution of identity (sRI) approximation to CC2 oscillator strengths and ground state analytical gradients is presented. The essential four-index electron repulsion integral is contracted with a set of stochastic orbitals on the basis of the RI technique and the orbital energy difference in the denominators is decoupled by the Laplace transform. These lead to a significant scaling reduction from O(N5) to O(N3) for oscillator strengths with the number of basis functions, N.

A visualization-enhanced electrochemical sensing system with mobile data transmission for rapid 3-monochloropropane-1,2-diol detection.

Food contaminated with 3-monochloropropane-1,2-diol (3-MCPD) represents a significant global public health concern. In this study, a portable molecularly imprinted electrochemical sensor (MIECS) integrated with a Bluetooth-enabled smartphone application was developed for real-time 3-MCPD detection and data visualization. The sensor utilizes chitosan-based molecularly imprinted polymers (MIPs) for selective recognition, coupled with carbon dots (CDs) to enhance electrochemical response.

Enhancing Activation of DO for Highly Efficient Deuteration Using an Fe-P Pair-Site Catalyst.

Deuterated amine derivatives have emerged as valuable compounds in medicinal chemistry and materials science due to their enhanced metabolic stability and unique physicochemical properties, emphasizing the need for cost-effective and efficient deuteration catalysts; yet this topic has rarely been explored. In this work, we present an atomically dispersed Fe-P pair-site catalyst with high catalytic efficiency and regioselectivity in the deuteration of arenes and heteroarenes using DO as the deuterated source. Remarkably, these metal-nonmetal Fe-P catalytic pairs with low Fe loading (0.

A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts.

Nickel (Ni) catalysts have numerous applications in the chemical industry, but they are susceptible to sulfurization, with their sulfurized structures and underlying formation mechanisms remaining unclear. Herein, density functional theory (DFT) combined with the particle swarm optimization (PSO) algorithm is employed to investigate the low-energy structures and formation mechanisms of sulfide phases on Ni(111) surfaces, especially under high-sulfur-coverage conditions where traditional DFT calculations fail to reach convergence. Using (3×3 ) Ni(111) slab models, we identify a sulfurization limit, finding that each pair of deposited sulfur atoms can sulfurize one layer of three Ni atoms at most (Ni:S = 3:2), with additional sulfur atoms penetrating deeper layers until saturation.

Highly Efficient Assembly-Line Production of Long-Chain Hydrocarbons via Fischer-Tropsch Synthesis over Ru/TiO Catalysts.

The assembly-line strategy serves as an effective way for optimizing tandem steps in the fields of enzyme catalysis and homogeneous catalysis. Herein, we rationally construct efficient Ru/TiO catalysts for an important industrial heterogeneous reaction of Fischer-Tropsch synthesis (FTS), involving CO dissociation, hydrogenation, and C-C coupling complex processes. These catalysts feature an "assembly-line" structure composed of oxygen vacancies (O), interfacial Ru (Ru at Ru-O-Ti), and exposed Ru (Ru) sites.

Understanding the Effect of IM-5 Zeolite Treated with Hexafluorosilicic Acid for the Methanol Alkylation of Pseudocumene.

A study systematically investigating the structural modifications and catalytic performance of IM-5 zeolite treated with hexafluorosilicic acid in pseudocumene alkylation with methanol was carried out. Characterization techniques revealed significant alterations in crystal structure, morphology, textural properties, coordination environment, and acidity induced by the modifications. Catalytic evaluations demonstrated altered pseudocumene conversion, durene selectivity, and products distribution for optimized samples, with IM-5-0.

Morphology-dependent Ni/TiO catalysts for CO hydrogenation.

This work investigates the effect of the chemical states of similarly sized Ni nanoparticles on CO hydrogenation. Characterization results indicate that a higher concentration of weakly basic sites favors CO activation and oxidized Ni species benefit selective CO hydrogenation to CO. Ni/TiO{001} is an efficient catalyst for CO production.

A novel method of solid state ninhydrin reaction and its application in the quantification of oil-soluble amine polymers.

The ninhydrin reaction is a specific chromogenic reaction often used to detect amines. It has high chemical research and application value and is widely used in many fields. Gasoline detergents are typical oil-soluble amine polymers that can clean and protect automotive fuel systems, improving engine performance and reducing environmental pollution.

Research on the reaction mechanism and molecular stacking of acid catalyzed naphthalene to prepare mesophase pitches.

Mesophase pitches (MPs) act as crucial precursors for the production of high-performance carbon materials. The initial step in MP generation involves the formation of planar condensed polycyclic aromatic hydrocarbon (PAH) macromolecules. This study unveils the catalytic reaction mechanism leading to the production of planar condensed PAH macromolecules through DFT theoretical calculations.

Electrolyte Solvation Structure Regulation for Low-Temperature Sodium-Ion Battery.

The development of high-performance sodium-ion batteries (SIBs) that can operate effectively in low-temperature environments is essential for large-scale energy storage systems. Due to the sluggish kinetics of Na desolvation at the electrode-electrolyte interface, the capacity of SIBs decays rapidly at low temperatures, which is one of the main challenges SIBs are facing at present. On the basis of diethylene glycol dimethyl ether (DEGDME) electrolyte, 1,3-dioxane (DOL) with a low melting point and low solvation energy is used as a cosolvent, and trimethylsilyl isocyanate (Si-NCO) with a low LUMO level is used as an additive to optimize the solvation structure.

Multi-active-site antibacterial modification of dopamine-hyaluronic acid hydrogel with N-halamine for skin tissue engineering.

Antibacterial hydrogels have attracted much attention in skin tissue engineering due to their superior ability to prevent infection. In this study, we developed an antibacterial hydrogel using a multi-active site N-halamine-modified dopamine-hyaluronic acid hydrogel. The in vitro antibacterial efficacy of the hydrogel exhibited 99.

Variant Properties of Tungsten Species over CeO Induced by Different Lattice Planes for the Selective Catalytic Reduction of Nitric Oxide.

Although ceria-based catalysts have been proven to be a promising alternative to conventional vanadyl catalysts for the selective catalytic reduction of NO with NH (NH-SCR), whether the interaction between tungsten (W) and CeO could be well established for enhancing SCR performance is still unclear. Herein, W/CeO catalysts with different CeO morphologies for SCR are fully investigated. Systematic characterization results confirmed that the crystalline WO phase was formed on W-loaded CeO nanocubes, nanospindles, and nanospheres.

A Hybrid Artificial Neural Network Approach for Modeling the Behavior of Polyethylene Terephthalate (PET) Under Conditions Applicable to Stretch Blow Molding.

Stretch blow molding (SBM) is widely utilized in industrial applications, yet the deformation characteristics of materials during this process are intricate and challenging to precisely articulate. To accurately forecast the stress-strain response of polyethylene terephthalate (PET) in SBM, a hybrid Artificial Neural Network (ANN)-based constitutive model has been developed. The model has been created by combining a physical-based function for capturing the small-strain behavior in parallel with an ANN-based model for capturing the temperature-dependent large-strain nonlinear viscoelastic behavior.

Computational Design Strategy for Aggregation-Induced Emission Luminogens: Modulating the S/S Minimum Energy Conical Intersection of Anthracene Derivatives through Substituent Effects.

Aggregation-induced emission (AIE) has become a key focus in luminescent material development, with substituent modulation being a critical strategy for expanding AIE systems. The S/S minimum energy conical intersection (MECI) significantly influences molecular photophysical properties, making it essential for understanding the AIE phenomenon. Here, we employ anthracene derivatives, known for their chemical versatility and applications in organic light-emitting diodes (OLEDs), to systematically investigate the effects of substituents on the S/S-MECI.

Upcycling of Expanded Polystyrene Waste into Multifunctional Antibacterial Platforms for Microbial Control.

Plastic wastes have emerged as a great challenge for ecological and environmental governance with the global spread of white pollution. There is an urgent need for the development of an advanced technique for combating plastic contamination. Herein, we developed an -halamine-modified hyper-cross-linked polystyrene (i.

Defect-Driven hydrogen Evolution: Enhanced hydrogen spillover on Pt-MoS interface via sulfur vacancies.

The hydrogen spillover is considered a powerful strategy for improving the kinetics of hydrogen evolution reaction (HER) due to the decoupling of hydrogen adsorption and desorption. However, the hydrogen spillover rate strongly depends on the metal-support interfaces, and the Fermi levels (E) difference between metal and support hinders the occurrence of hydrogen spillover. Here, we prepared platinum (Pt) doped on molybdenum disulfide (MoS) with sulfur vacancies (Sv) catalyst (Pt/Sv-MoS) and investigated the internal relationship between metal-support interfaces and hydrogen spillover mechanism.

Quantitative analysis of plastic blends based on virtual mid-infrared spectroscopy combined with chemometric methods.

Developing efficient and accurate quantitative analysis methods for plastic blends holds significant value for resource recycling and environmental monitoring. Mid-infrared (MIR) spectroscopy, combined with chemometric techniques, has demonstrated excellent performance in plastic blend quantification. However, obtaining mid-infrared spectral data for a large number of plastic blends to calibrate the model remains challenging.