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On the mechanism behind the enhanced solubility of glibenclamide in aqueous ionic liquid solution

Journal of Molecular Liquids 2025年 422卷

作者： Murnikova, Žyginta Klimavicius, Vytautas Mocci, Francesca Laaksonen, Aatto Aidas, Kęstutis Institute of Chemical Physics Faculty of Physics Vilnius University Vilnius10257 Lithuania Department of Chemical and Geological Sciences University of Cagliari Monserrato09042 Italy Department of Materials and Environmental Chemistry Arrhenius Laboratory Stockholm University Stockholm10691 Sweden Energy Engineering Division of Energy Science Luleå University of Technology Luleå97187 Sweden Center of Advanced Research in Bionanoconjugates and Biopolymers "Petru Poni" Institute of Macromolecular Chemistry Iasi700469 Romania State Key Laboratory of Materials-Oriented and Chemical Engineering Nanjing Tech University Nanjing211816 China

The aim of the present study was to dissect the nature of intermolecular interactions leading to the improved solubility of glibenclamide in an aqueous solution of the choline tryptophanate, [Cho][Trp], ionic liquid. To this end, experimental [Figure presented] NMR measurements and computational modeling employing classical molecular dynamics (MD) simulations and combined quantum mechanics/molecular mechanics (QM/MM) models were carried out. Samples of glibenclamide dissolved in water and in an aqueous mixture of [Cho][Trp] were scrutinized both experimentally and computationally. MD simulations revealed that the constituent ions of the ionic liquid condensed around the drug molecule pushing water molecules away. Nevertheless, virtually no specific hydrogen bonding interactions between glibenclamide and the ions were formed. The hydrotropic activity of the [Cho][Trp] ionic liquid thus occurs through the formation of dynamic aggregates between the solute and the ions, which screen the hydrophobic glibenclamide from polar water molecules. Experimental [Figure presented] NMR measurements have shown that the largest changes in chemical shifts were registered for protons in the benzene rings of glibenclamide, implying that these are the main sites of interaction with the ions of the ionic liquid – a conclusion well-corroborated by the results of MD simulations. The good qualitative agreement between the computational QM/MM-based and experimental NMR spectra of glibenclamide in an aqueous solution and in aqueous mixture of [Cho][Trp] provides support to the structural results. © 2025 Elsevier B.V.

关键词： Solubility

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GPU Implementation of a Gas-Phase Chemistry Solver in the CMAQ chemical Transport Model

ACS ES&T air

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ACS ES&T air 2025年第2期2卷 226-235页

作者： Duncan Quevedo Khanh Do George Delic José Rodríguez-Borbón Bryan M Wong Cesunica E Ivey Department of Civil and Environmental Engineering University of California Berkeley California 94720 United States. Department of Chemical and Environmental Engineering University of California Riverside California 92557 United States. Center for Environmental Research and Technology Riverside California 92507 United States. Hiperism Consulting LLC Chapel Hill North Carolina 27514 United States. Department of Chemistry Department of Physics & Astronomy and Material Science & Engineering Program University of California Riverside California 92557 United States.

The Community Multiscale Air Quality (CMAQ) model simulates atmospheric phenomena, including advection, diffusion, gas-phase chemistry, aerosol physics and chemistry, and cloud processes. Gas-phase chemistry is often a major computational bottleneck due to its representation as large systems of coupled nonlinear stiff differential equations. We leverage the parallel computational performance of graphics processing unit (GPU) hardware to accelerate the numerical integration of these systems in CMAQ's CHEM module. Our implementation, dubbed CMAQ-CUDA, in reference to its use in the Compute Unified Device Architecture (CUDA) general purpose GPU (GPGPU) computing solution, migrates CMAQ's Rosenbrock solver from Fortran to CUDA Fortran. CMAQ-CUDA accelerates the Rosenbrock solver such that simulations using the chemical mechanisms RACM2, CB6R5, and SAPRC07 require only 51%, 50%, or 35% as much time, respectively, as CMAQv5.4 to complete a chemistry time step. Our results demonstrate that CMAQ is amenable to GPU acceleration and highlight a novel Rosenbrock solver implementation for reducing the computational burden imposed by the CHEM module.

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engineering hydrogen-bonded organic frameworks: Pioneering membrane materials for advanced separation

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Separation and Purification Technology 2025年 370卷

作者： Elboughdiri, Noureddine Kriaa, Karim Maatki, Chemseddine Fatimah, Siti Chaouiki, Abdelkarim Chafiq, Maryam Ko, Young Gun Chemical Engineering Department College of Engineering University of Ha'il P.O. Box 2440 Ha'il81441 Saudi Arabia Riyadh11432 Saudi Arabia Riyadh11432 Saudi Arabia Integrated Materials Chemistry Laboratory School of Materials Science and Engineering Yeungnam University Gyeongsan38541 Cuba Chemistry Program Universitas Pendidikan Indonesia Bandung40154 Indonesia

Hydrogen-bonded organic frameworks (HOFs) are a class of crystalline porous materials that are primarily synthesized through the self-assembly of organic or metal–organic building blocks via intermolecular hydrogen bonding interactions. These materials have garnered significant attention for their potential in low-carbon, energy-efficient separation processes, particularly in the areas of adsorption and membrane separation. The inherent capability of HOFs for solution processing further enhances their versatility, allowing for the fabrication of adsorbents and membranes with tailored microstructures that can be fine-tuned to meet specific separation requirements. Recent advancements in HOF-based membranes have focused on innovative strategies for material preparation, including the selection of suitable building blocks, the optimization of synthesis conditions, and the development of new classification techniques. In this context, a comprehensive analysis of recent advancements in the design and synthesis of HOF-based membranes, emphasizing novel material engineering strategies has been discussed. Furthermore, the potential of HOF-based membranes, governed by their physicochemical properties and hierarchical self-assembly, is systematically examined in this review. Finally, the challenges and future prospects of HOF-based membranes are systematically analyzed, with a focus on structural stability, performance optimization, and advanced functionalization strategies to enhance their high-precision applicability in high-precision separation. © 2025 Elsevier B.V.

关键词： Self assembly

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In situ regeneration of phenol-saturated activated carbon fiber via an electro-permanganate process

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Journal of Water Process engineering 2025年 72卷

作者： Liu, Zhen Liu, Lang Fu, Yiwei He, Huan Zhao, Chuanliang Duan, Xiaodi Ren, Bangxing Zhang, Zhe Yuan, Shaochun Chen, Yao Engineering Laboratory of Environmental Hydraulic Engineering of Chongqing Municipal Development and Reform Commission Chongqing Jiaotong University Chongqing 400074 China Faculty of Environmental Science and Engineering Kunming University of Science and Technology Kunming 650500 China School of Civil Engineering Chang' an University Shaanxi Xi'an 710061 China Key Laboratory of Organic Compound Pollution Control Engineering (MOE) School of Environmental and Chemical Engineering Shanghai University Shanghai 200444 China Environmental Engineering and Science Program Department of Chemical and Environmental Engineering (ChEE) University of Cincinnati Cincinnati 45221-0071 OH United States

The use of activated carbon (AC) for the adsorption of organic pollutants has proven to be an effective technology for treating industrial wastewater. However, existing electrochemical advanced oxidation technologies (E-AOT) employed for the regeneration of activated carbon exhibit certain limitations, including the reabsorption of intermediate substances and the degradation of the carbon structure. In this study, we employed electro-permanganate (E-PM) technology to regenerate phenol-saturated activated carbon fiber (ACF). Unlike the existing E-AOT regeneration system, such as those utilizing electro-peroxydisulfate and electro-persulfate, the Mn(III) and Mn(V) produced in the E-PM system induce the least structural damage on the ACF. In addition, during the E-PM process, the generation of hydroxyl radicals (•OH) at the anode poses a low risk of damage to the cathode structure due to mass transfer limitations. During the E-PM process, Mn(III), Mn(V), Mn(VI), and •OH interact with MnO₂, leading to secondary adsorption of intermediate products, which constitute approximately 4.32 % of the total adsorption. When compared to our previous research (regeneration efficiency of 75.69 %, phenol removal rate of 93.31 %), the efficiency of multiple regenerations using the E-PM system has markedly improved (regeneration efficiency of 91.22 %, phenol removal rate of 94.89 %). These findings indicate that the E-PM system offers a promising regeneration strategy for activated carbon, characterized by a 93.11 % reduction in energy consumption compared to electrochemical regeneration systems, a high regeneration efficiency, preservation of pore structure, and a minimized risk of secondary pollution. © 2025 Elsevier Ltd

关键词： Activated carbon Electro-permanganate Electrochemistry Regeneration

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Polarization-Tunable Colorimetric Metasurfaces for All-Optical and Non-Destructive Structural Characterization of Polymeric Nanofibers

arXiv

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arXiv 2025年

作者： Kirya, Paula Hochberg, Justin D. Kim, Han Sol Haddadin, Zaid Bordy, Samantha Byun, Jiuk Pokorski, Jonathan K. Poulikakos, Lisa V. Department of Mechanical and Aerospace Engineering UC San Diego La Jolla CA United States Aiiso Yufeng Li Family Department of Chemical and Nano Engineering UC San Diego La Jolla CA United States Department of Electrical and Computer Engineering UC San Diego La Jolla CA United States Program in Materials Science and Engineering UC San Diego La Jolla CA United States

Metasurfaces have pioneered significant improvements in sensing technology by tailoring strong optical responses to weak signals. When designed with anisotropic subwavelength geometries, metasurfaces can tune responses to varying polarization states of light. Leveraging this to quantify structural alignment in fibrous materials unveils an alternative to destructive characterization methods. This work introduces metasurface-enhanced polarized light microscopy (Meta-PoL), which employs polarization-tunable, guided-mode-resonant colorimetric metasurfaces to characterize molecular and bulk alignment of poly(Ε-caprolactone) (PCL) nanofibers in a far-field configuration. PCL nanofibers drawn at 0%, 400%, and 900% ratios were interfaced with the studied metasurfaces. Metasurface resonances coinciding with the intrinsic drawn nanofiber resonances – confirmed by Stokes Polarimetry – produced the strongest colorimetric enhancement, resultant from alignment-specific nanofiber reflectivity. The enhancement degree corresponded with molecular and bulk alignments for each draw ratio, as measured through differential scanning calorimetry and scanning electron microscopy, respectively. Thus, Meta-PoL presents an all-optical, non-destructive, and quantitative measurement of nanofiber alignment. Copyright © 2025, The Authors. All rights reserved.

关键词： Differential scanning calorimetry

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A Comprehensive Review on plant and animal fiber reinforced composites: Experimental and theoretical approaches to interfacial strength optimization and potential applications

Hybrid Advances

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Hybrid Advances 2025年 10卷

作者： Olanrewaju, Olajesu Oladele, Isiaka Oluwole Adelani, Samson Oluwagbenga Department of Materials Science and Engineering Iowa State University Ames IA United States Department of Metallurgical and Materials Engineering Federal University of Technology PMB Akure 704 Nigeria Centre for Nanomechanics and Tribocorrosion School of Metallurgy Chemical and Mining Engineering University of Johannesburg Johannesburg South Africa Materials Science and Engineering Program University of Colorado Boulder 80303 CO United States

Natural fiber-reinforced composites (NFRCs) have become vital in various engineering applications due to their exceptional properties and ease of manufacturing. Properties such as lightweight, sustainability, design flexibility, microstructure, durability, and advanced fabrication techniques have expanded their use across industries. Also, NFRCs are preferred because the extensive reliance on synthetic fibers presents significant challenges in recycling and waste management. Despite their excellent properties, NFRCs have three main challenges: fiber degradation, water degradation, and weak interfacial strength (incompatibility of fibers with the matrix). Consequently, research efforts have been directed at combating these challenges using different surface treatment techniques. However, research has been skewed towards experimental approaches for improving the interfacial strength in plant fiber polymer matrix composites (PMCs). Hence, there exists a dearth of information on the computational approaches for optimizing the interfacial properties of NFRCs. Hence, this review provides experimental and computational approaches (machine learning) for comprehensive optimizing strategies for different natural fibers (plant, animal, and microorganism) and matrices (polymers, metals, and ceramics). This review also highlights the importance of theoretical approaches and numerical modeling in analyzing and optimizing NFRCs. Finally, the review highlights recent advancements in NFRCs, their mechanical properties, potential applications, and future directions. © 2025 The Authors

关键词： Animal fiber Interfacial shear strength Machine-learning Natural fiber-reinforced composites Plant fiber

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Recent advances in natural fiber reinforced metal/ceramic/polymer composites: An overview of the structure-property relationship for engineering applications

Hybrid Advances

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Hybrid Advances 2025年 8卷

Advances in the material science world drive the birth of a new generation of sustainable materials. Natural fiber (NFs) biocomposites are emerging as valuable alternatives to conventional materials for engineering applications such as construction, automobiles, and aerospace due to their exceptional mechanical properties, lightweight, low carbon footprint, energy efficiency, and cost-effectiveness. These outstanding properties have made them more desirable for engineering applications. However, the focus has been on lignocellulosic fibers, neglecting other sources, such as keratinous, fibrinous, and microorganism fibers. Only a few reviews have considered the structure-property relationship of all classes of natural fibers, such as lignocellulosic (plant), keratinous and fibrinous (animal), and microorganism (mycelium) fibers. Although NFs have outstanding potential from an economic, technical, environmental, and green credentials perspective, they have limitations, such as fiber-matrix incompatibility and moisture damage. These limitations make using NFs as reinforcement for different material systems challenging. Surface alterations are usually necessary to improve the adherence between fiber and matrix. With the upgrade, NFs have the potential as sustainable replacement for conventional materials for engineering applications. Future research should aim at reconciling the mechanical properties of NFs to improve composite quality and fiber-matrix adherence and performance. © 2025 The Authors

关键词： Biocomposites Fibrinous Keratinous Lignocellulosic Microorganism Natural fiber

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Smart Cellulose‑Based Janus Fabrics with Switchable Liquid Transportation for Personal Moisture and Thermal Management

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Nano-Micro Letters 2025年第1期17卷 333-347页

作者： Jianfeng Xi Yanling Lou Liucheng Meng Chao Deng Youlu Chu Zhaoyang Xu Huining Xiao Weibing Wu Jiangsu Co‑Innovation Center of Efficient Processing and Utilization of Forest Resources International Innovation Center for Forest Chemicals and MaterialsJiangsu Provincial Key Lab of Sustainable Pulp and Paper Technology and Biomass MaterialsNanjing Forestry UniversityNanjing 210037People’s Republic of China College of Materials Science and Engineering Nanjing Forestry UniversityNanjing 210037People’s Republic of China Department of Chemical Engineering University of New BrunswickFrederictonNB E3B 5A3Canada Macromolecular Chemistry and Bavarian Polymer Institute University of BayreuthBayreuth 95440Germany

The Janus fabrics designed for personal moisture/thermal regulation have garnered significant attention for their potential to enhance human ***,the development of smart and dynamic fabrics capable of managing personal moisture/thermal comfort in response to changing external environments remains a ***,a smart cellulose-based Janus fabric was designed to dynamically manage personal moisture/*** cotton fabric was grafted with N-isopropylacrylamide to construct a temperature-stimulated transport ***,hydrophobic ethyl cellulose and hydrophilic cellulose nanofiber were sprayed on the bottom and top sides of the fabric to obtain wettability *** fabric exhibits anti-gravity directional liquid transportation from hydrophobic side to hydrophilic side,and can dynamically and continuously control the transportation time in a wide range of 3–66 s as the temperature increases from 10 to 40℃.This smart fabric can quickly dissipate heat at high temperatures,while at low temperatures,it can slow down the heat dissipation rate and prevent the human from becoming too *** addition,the fabric has UV shielding and photodynamic antibacterial properties through depositing graphitic carbon nitride nanosheets on the hydrophilic *** smart fabric offers an innovative approach to maximizing personal comfort in environments with significant temperature variations.

关键词： Directional water transport Cotton fabric Anti-gravity directional liquid transportation Janus wettability

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Quinone-annulated imidazolium salts as dual electrolyte-sorbents for electrochemical capture of carbon dioxide

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Journal of Materials Chemistry A 2025年

作者： Petersen, Haley A. Koltunski, Hunter J. Pham, Phuc H. Brink, Quinn M. Ley, Ashley Lee, Jonathan Wright, Oliver M. Wyatt, Keenan Noble, Richard D. Alherz, Abdulaziz W. Luca, Oana R. Department of Chemistry University of Colorado Boulder Boulder 80309 CO United States Renewable and Sustainable Energy Institute and Materials Science and Engineering Program University of Colorado Boulder Boulder 80309 CO United States Department of Chemical Engineering College of Engineering and Petroleum Kuwait University Safat 13060 Kuwait

Electro-swing carbon capture is an emerging technology that aims to mitigate increasing concentrations of CO2 in the atmosphere through the reversible capture and release of CO2 using applied potentials, rather than h... 详细信息

Electro-swing carbon capture is an emerging technology that aims to mitigate increasing concentrations of CO₂ in the atmosphere through the reversible capture and release of CO₂ using applied potentials, rather than heat, as the driving force. Herein, we report the synthesis and characterization of quinone-annulated imidazolium salts that can act as both sorbent and electrolyte in CO₂ capture applications. Through cyclic voltammetry, conductivity measurements, and corroboration by density functional theory (DFT), we report that alkyl substitution of the C2 position of the imidazolium moiety of these salts, along with judicious choice of counterion, is critical for stability of the sorbent. Across several synthetic iterations, we identify a C2-butylated quinone-annulated imidazolium bistriflimide salt that possesses promising CO₂ binding strengths for capture of CO₂ from dilute sources, relatively small potential difference (ΔE) between the voltage needed for capture and release, a relatively high solubility (2.87 M) in anhydrous acetonitrile, and sufficient solution conductivity to operate as its own electrolyte. This work sets the stage for the design of ionic molecular materials that can act as both reactive sorbents and electrolytes that could ultimately allow for organic redox battery-like operation of electro-swing systems. © 2025 The Royal Society of Chemistry.

关键词： Cyclic voltammetry

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Optimizing dispersion of torrefied spent coffee grounds for enhanced biochar-EVA composite properties through sodium percarbonate-assisted treatment

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Journal of Industrial and engineering Chemistry 2025年

作者： Lee, Kuan-Ting Gabriela, Situmorang Chen, Wei-Hsin Rajendran, Saravanan Selvarajoo, Anurita Department of Chemical and Materials Engineering Tunghai University Taichung407 Taiwan International Master Degree Program on Energy Engineering National Cheng Kung University Tainan701 Taiwan Department of Aeronautics and Astronautics National Cheng Kung University Tainan701 Taiwan Research Center for Smart Sustainable Circular Economy Tunghai University Taichung407 Taiwan Department of Mechanical Engineering National Chin-Yi University of Technology Taichung411 Taiwan Instituto de Alta Investigación Universidad de Tarapacá Arica1000000 Chile Department of Civil Engineering Faculty of Science and Engineering University of Nottingham Malaysia

This study aims to optimize biochar by combining 10 % sodium percarbonate with 90 % spent coffee grounds and torrefying at 300 °C for 30 min. Biochar enhances black color dispersion in a composite when blending the optimal biochar and ethylene vinyl acetate. The maximum carbon content of the optimal biochar is 59.97 %, exhibiting similar dispersion, packing density, pore size, and contact angle to carbon black. The optimal biochar's specific surface area and total pore volume are 7.12 m2·g−1 and 0.0018 cm3·g−1, respectively, 2.9 times and 1.2 times that of untreated torrefied spent coffee grounds with SP treated. The mechanical properties of the composite, which is blended with 15 wt% of the optimal biochar to ethylene vinyl acetate through trade-off analysis, indicate a tensile strength and Young's modulus of 1.03 MPa and 9.69 MPa, respectively. As the amount of blended optimal biochar increases, the tensile strength decreases while Young's modulus increases. Compared with a composite blended with the same 15 wt% of carbon black, the tensile strength and Young's modulus are 0.77 MPa and 9.55 MPa, respectively. In conclusion, the optimal biochar is a potential alternative material that could replace carbon black. This finding aligns with the developmental direction of achieving negative carbon emissions, promoting a circular economy and valorizing waste. © 2025 The Korean Society of Industrial and engineering Chemistry

关键词： Tensile strength

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