The Royal Society of Chemistry最新文献

{"title":"A deep learning model for inferring the reverse intersystem crossing rate of TADF organic light-emitting diodes, overcoming the uncertainty of recombination dynamics.","authors":"Junseop Lim, Seungwon Han, Jae-Min Kim, Jun Yeob Lee","doi":"10.1039/d5mh01156f","DOIUrl":"https://doi.org/10.1039/d5mh01156f","url":null,"abstract":"<p><p>Polaron recombination and reverse intersystem crossing (RISC) are crucial processes related to the performance of thermally activated delayed fluorescence (TADF) organic light-emitting diodes (OLEDs). In this study, we developed a tandem deep neural network (DNN) model to predict the RISC rate from the transient electroluminescence behavior of TADF OLEDs <i>via</i> step-by-step analysis of both recombination and exciton dynamics. Based on the recombination rate results of the first tandem model, we designed an algorithm in which the second model was automatically selected from among the pretrained candidate models to infer the RISC rate. With comprehensive optimization, a tandem DNN model with a determination coefficient value of 0.985 was realized, overcoming the uncertainty of polaron recombination dynamics. The practical application of the developed model was demonstrated by fabricating a state-of-the-art TADF OLED.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145129635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the anti-microbial potential of benzylated imidazolium salts: synthesis, docking studies, and biological evaluation","authors":"Pandurangan Ganapathi, Kilivelu Ganesan, Nallusamy Vijaykanth, Srisailas Muthialu, Shiek S. S. J. Ahmed, Mohammed Mujahid Alam and Mohamed Hussien","doi":"10.1039/D5RA04144A","DOIUrl":"https://doi.org/10.1039/D5RA04144A","url":null,"abstract":"<p >Dibenzyl methyl-substituted imidazolium salts were synthesized from readily available starting materials using conventional methods. Initially, benzyl bromide derivatives were employed to alkylate 2-methyl-5-nitroimidazole under reflux conditions, yielding mono-, di-, and tri-meric imidazolium salts in high yields. Subsequent anion–exchange reactions produced compounds with yields of 83–89%, while solid-phase, silica-supported processes further enhanced yields to 89–96%. The antibacterial activity of these compounds against six human pathogens (<em>Escherichia coli</em>, <em>Klebsiella pneumoniae</em>, <em>Pseudomonas aeruginosa</em>, <em>Proteus vulgaris</em>, <em>Staphylococcus aureus</em>, and <em>Enterococcus faecalis</em>) was evaluated using well diffusion and broth microdilution techniques. Notably, nitro-substituted imidazolium salts demonstrated significant antibacterial activity, with bromide variants exhibiting the strongest inhibition. Minimum inhibitory concentration values revealed potent bactericidal effects. In terms of ADMET properties, all synthesized compounds exhibited favorable profiles, including good gastrointestinal absorption, skin permeation, and minimal inhibitory effects on key cytochrome P450 enzymes. Molecular docking analysis revealed significant binding affinities, particularly for compounds <strong>4</strong> and <strong>6</strong>, with bacterial proteins, highlighting key interactions such as hydrogen bonding and π-alkyl stacking. Molecular dynamic simulations of top compounds against bacterial target proteins exhibited stable interactions and conformations throughout 100 ns trajectories. These synthesized compounds showed promising antibacterial properties, warranting further investigation for potential therapeutic applications.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 42","pages":" 35115-35136"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra04144a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145141826","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"2D materials for nutraceutical delivery and smart packaging: multifunctional, sustainable, and responsive applications","authors":"Dinithi Senanayake and Imalka Munaweera","doi":"10.1039/D5RA05072C","DOIUrl":"https://doi.org/10.1039/D5RA05072C","url":null,"abstract":"<p >Materials in the form of two-dimensional (2D) structures have recently become a revolutionary platform in nutraceutical delivery and smart food packaging, solving the problem of poor solubility, stability, and bioavailability of bioactive compounds. Traditional delivery systems are not always effective in preventing the degradation of sensitive nutraceuticals like polyphenols, flavonoids, vitamins, and probiotics in response to light, heat, pH changes, or enzyme activity, which reduces their therapeutic potential. Similarly, conventional packaging materials offer little protection and no active food freshness monitoring, which leads to shorter shelf life and poor quality. The novelty of this review is the focus on the multifunctional potential of 2D materials in improving nutraceutical delivery and allowing smart, antimicrobial packaging with targeted, responsive, and sustainable applications. In contrast to the existing reviews that mainly focus on biomedical or pharmaceutical applications, this review summarizes nutraceutical-specific advances, critically evaluates various 2D materials, including graphene and graphene derivatives, MXenes, layered double hydroxides (LDHs), transition metal dichalcogenides (TMDs), and 2D metal–organic frameworks (MOFs), and points out regulatory, toxicological, and sustainability issues that are essential to real-world translation. Recent reports indicate that 2D materials can be used to efficiently encapsulate bioactives and enhance solubility, chemical stability, and controlled or stimuli-responsive release. In addition, these materials offer antimicrobial, antioxidant and sensing properties to packaging, allowing real-time monitoring and extended shelf life. Collectively, these features turn traditional delivery and packaging into smart, multifunctional platforms. Although these developments have been made, there are still challenges such as the possibility of biosafety issues, lack of standard procedures, regulatory frameworks, and challenges of scalable production. The future outlook focuses on the development of safe, biodegradable, and commercially viable 2D materials, along with standardized evaluation platforms, to provide sustainable, effective, and market-ready nutraceutical delivery and smart packaging solutions.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 42","pages":" 35233-35252"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra05072c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145141838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of salt concentration on the structure and vibrational sum frequency generation spectra of liquid/vapor interfaces of aqueous solutions of metal nitrates.","authors":"Abhilash Chandra, Amalendu Chandra","doi":"10.1039/d5cp02047f","DOIUrl":"10.1039/d5cp02047f","url":null,"abstract":"<p><p>We have investigated the effects of varying salt concentrations on the structure of the liquid/vapor interfaces of aqueous solutions of NaNO₃, Mg(NO₃)₂, and Ca(NO₃)₂ salts using molecular dynamics simulations and vibrational sum frequency generation (VSFG) spectral calculations. The current study reveals a weak interfacial propensity of the nitrate ions and formation of an ionic double-layer at the interfaces. The tetrahedral hydrogen bond network is disrupted more by ions in the bulk phase compared to the interface, with the extent of disruption increasing with concentration. The VSFG spectra show three peaks: a positive peak in the range of 3000-3550 cm^-1 arising from O-H groups hydrogen bonded to water, a negative peak in the range of 3550-3650 cm^-1 due to O-H groups hydrogen bonded to the oxygen atoms of the nitrate ions, and a positive peak at around 3750 cm^-1 corresponding to free O-H groups. The positive peak intensity (3000-3550 cm^-1) follows the order Mg(NO₃)₂ > Ca(NO₃)₂ > NaNO₃ and the intensity for the systems with divalent cations increases with salt concentration. The electric field generated by the ionic double layers in the Mg(NO₃)₂ systems is higher because of higher charge density of Mg²⁺ ions, and with concentration, the strength of the electric field increases further. The intensity of the negative peak (3550-3650 cm^-1) increases with the increasing concentration of the salts as the number of O-H groups hydrogen bonded to the oxygen atoms of the nitrate ions increases. The intensity of the positive peak at ∼3750 cm^-1 does not show any significant change with changes in the salt concentration.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" ","pages":"19748-19761"},"PeriodicalIF":2.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144936670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ion-partitioning effect promotes the electroosmotic mixing of non-Newtonian fluids in soft-patterned microchannels.","authors":"Sumit Kumar Mehta, Prateechee Padma Behera, Abhishek Dutta, Bhashkar Jyoti Sharma, Anubhab Gaurav Borah, Pragyan Bora, Subhrajit Borah, Somchai Wongwises, Pranab Kumar Mondal","doi":"10.1039/d5cp02072g","DOIUrl":"10.1039/d5cp02072g","url":null,"abstract":"<p><p>We numerically investigate the mixing characteristics of non-Newtonian fluids under the ion-partitioning effect in a micromixer having a built-in patterned soft polyelectrolyte layer (PEL) on its inner wall surfaces. We show that the mixing phenomenon is greatly modulated by the migration of counter-ions triggered by the Born energy difference caused by the electrical permittivity differences between the PEL and bulk electrolyte. We demonstrate counter-ion concentration field, flow velocity variation, species concentration distribution, mixing efficiency and neutral species dispersion by varying the electrical permittivity ratio and rheological parameters. In contrast to the scenario of no ion-partitioning, results show that a decrease in counter-ions in the PEL permits a greater prediction of the induced potential field therein by the ion-partitioning effect. This phenomenon results in a higher electrical body force in the PEL at a lower permittivity ratio when the ion-partitioning effect is considered. Notably, for a lower permittivity ratio (= 0.2), the ion-partitioning effect results in an electrical body force that is significantly higher than that in the no ion-partition case. Consequently, when the ion-partitioning effect is present, we find that flow velocity and recirculation strength are an order of magnitude higher than those in the no ion-partitioning case. Furthermore, we revealed that because of the ion-partitioning effect, higher vortex strength at lower permittivity ratios leads to better species homogeneity and mixing efficiency. Thus, mixing efficiency surpasses 90% for lower permittivity ratio values. Neutral species dispersion is faster owing to the ion-partitioning effect, especially for higher Carreau numbers. Utilizing the ion-partitioning effect, the results of this study can be utilized to design and develop efficient micromixers intended for the mixing of non-Newtonian fluids for diagnostic applications.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" ","pages":"19662-19676"},"PeriodicalIF":2.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144936694","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemical aptasensing strategies for emerging organic pollutants in environmental analysis.","authors":"Anyou Xie, Weihong Wu, Meiqing Jin","doi":"10.1039/d5ay01084e","DOIUrl":"https://doi.org/10.1039/d5ay01084e","url":null,"abstract":"<p><p>Emerging organic pollutants (EOPs), encompassing a vast array of substances like pharmaceuticals, pesticides, endocrine disruptors, and industrial chemicals, pose a significant threat to environmental integrity and human health. Traditional analytical methods for their detection, while accurate, are often laboratory-bound, costly, and time-consuming, hindering effective environmental monitoring. Electrochemical aptasensors (hereafter, 'aptasensors') have surfaced as a highly promising alternative, merging the high sensitivity, potential for portability, and cost-effectiveness of electrochemical transduction with the specific molecular recognition capabilities and stability of aptamers - short, synthetic nucleic acid sequences. This review comprehensively examines the fundamental principles underpinning these sensors, including aptamer selection methodologies like SELEX, particularly addressing the challenges associated with small molecule targets characteristic of many EOPs. It delves into various electrochemical transduction mechanisms such as voltammetry, impedance spectroscopy, and electrochemiluminescence, alongside critical aptamer immobilization techniques onto electrode surfaces. The significant role of diverse nanomaterials (<i>e.g.</i>, gold nanoparticles, carbon-based materials, metal oxides, and MOFs) in enhancing sensor performance through increased surface area, improved conductivity, and signal amplification is thoroughly discussed. Furthermore, this review surveys recent advancements and applications of these aptasensors for detecting key classes of EOPs in environmental matrices like water and soil, critically evaluating reported analytical performance metrics like limits of detection and selectivity.</p>","PeriodicalId":64,"journal":{"name":"Analytical Methods","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145129586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural purification of technical lignins <i>via</i> fractional dissolution using non-azeotropic solvent mixtures.","authors":"Reza Ebrahimi Majdar, Federica Ferruti, Marco Orlandi, Claudia Crestini, Heiko Lange","doi":"10.1039/d5fd00075k","DOIUrl":"https://doi.org/10.1039/d5fd00075k","url":null,"abstract":"<p><p>Two technical lignins, a softwood kraft lignin (SKL) and a wheat straw organosolv lignin (WSOSL) were fractionated using a Soxhlet extractor that was connected to a piston pump for solvent movement such that Soxhlet extraction using non-azeotropic solvent mixtures was feasible. Fractionation of the lignins using such solvent mixtures that could be tuned in terms of hydrogen-bond acceptor and donor characteristics and polarities yielded novel fractions not accessible in standard Soxhlet-based fractionations. Two SKL fractions could be obtained applying aqueous acetone that displayed homogeneous structural characteristics while differing significantly in molecular weights. WSOSL could be gradually purified, allowing for the generation of a rather pure lignin carbohydrate complex (LCC) fraction and a purified high molecular weight lignin fraction.</p>","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145129604","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning the size and stiffness of inflatable particles.","authors":"Nidhi Pashine, Dong Wang, Robert Baines, Medha Goyal, Mark D Shattuck, Corey S O'Hern, Rebecca Kramer-Bottiglio","doi":"10.1039/d5sm00808e","DOIUrl":"https://doi.org/10.1039/d5sm00808e","url":null,"abstract":"<p><p>We describe size-varying cylindrical particles made from silicone elastomers that can serve as building blocks for granular materials with tunable structural and mechanical properties. The particle size variation, which is achieved by inflation, gives rise to changes in stiffness under compression. We design and fabricate inflatable particles that can become stiffer <i>or</i> softer during inflation, depending on key parameters of the particle geometry, such as the ratio of the fillet radius to the wall thickness, <i>r</i>/<i>t</i>. We also conduct numerical simulations of the inflatable particles and show that they only soften during inflation when localization of large strains occurs in the regime <i>r</i>/<i>t</i> → 0. This work introduces novel particle systems with tunable size and stiffness that can be implemented in particle packings for soft robotic applications.</p>","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145129648","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Boosted photocatalytic water splitting over a direct Z-scheme CdTe/C₂N van der Waals heterojunction: a first-principles insight into photocatalytic activity.","authors":"Yi Li, Cheng Gong, Tong Chen, Dong-Lan Zhang, Ling-Ling Wang, Kejun Dong, Liang Xu","doi":"10.1039/d5cp02602d","DOIUrl":"10.1039/d5cp02602d","url":null,"abstract":"<p><p>The quest for sustainable and clean energy sources has led to significant research into photocatalytic water splitting, a process that converts solar energy into hydrogen fuel. This study demonstrates constructing a high-performance CdTe/C₂N van der Waals heterojunction for solar-driven water splitting hydrogen evolution. The proposed CdTe/C₂N heterojunction, investigated using first-principles calculations, integrates favorable structural stability and features a direct bandgap of 1.51 eV. The separation of photogenerated carriers is effectively facilitated by the built-in electric field oriented from CdTe to C₂N. The Gibbs free energy change (Δ<i>G</i>) for the hydrogen evolution reaction (HER) is found to be -0.11 eV, which is significantly closer to zero than that of the individual monolayers, thereby enabling near-ideal reaction kinetics. For the oxygen evolution reaction (OER), sufficient potential is provided by photogenerated holes in C₂N under illumination to overcome the energy barrier, ensuring spontaneous water splitting. Additionally, the enhanced visible light absorption, elevated electron mobility, and suppressed high energy carrier recombination <i>via</i> the Z-scheme mechanism make the heterojunction achieve a solar-to-hydrogen (STH) conversion efficiency of 10.04%, surpassing the industrial threshold of 10%. Therefore, this work presents a promising approach to achieving clean energy technologies through advanced photocatalysts.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" ","pages":"20199-20208"},"PeriodicalIF":2.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145022449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"One-step electrochemical aptasensor for lactate detection in athlete training using AuPt NPs and PEI-rGO composite with Na+-dependent DNAzyme","authors":"Xu Han, Haozhen Li and Ling Niu","doi":"10.1039/D5RA04257G","DOIUrl":"https://doi.org/10.1039/D5RA04257G","url":null,"abstract":"<p >This study introduces a novel electrochemical aptasensor designed for the sensitive detection of lactate in athlete sweat. The sensor is based on a PEI-rGO-modified SPCE coupled with AuPt NPs, and utilizes Na<small>⁺</small>-assisted DNAzyme for signal amplification. The PEI-rGO modification enhances the aptasensor's conductivity, while the AuPt NPs efficiently load MB and LDNA, generating stable electrochemical signals. Furthermore, the Na<small>⁺</small>-dependent DNAzyme leverages the Na<small>⁺</small> naturally present in sweat to activate the cleavage process, amplifying the detection signal. The sensor exhibits a strong linear relationship between current response and lactate concentration in the range of 5 × 10<small>⁻³</small> to 10 mM, with a limit of detection (LOD) of 2.974 μM. It demonstrates excellent specificity, stability, and repeatability. The optimized aptasensor offers significant potential for real-time, non-invasive lactate monitoring, particularly in athletic performance and health assessment. This work provides a promising approach for the development of reliable, portable biosensors for tracking lactate metabolism, with implications for sports science and health management.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 42","pages":" 35068-35076"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra04257g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145141793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}