jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mojtaba Bagherzadeh | Mohsen Chegeni | Arshad Bayrami | Mojtaba Amini
Source: Scientific Reports (article, 2024-07-31)
Field: Chemistry — Inorganic Chemistry

Superior and efficient performance of cost-effective MIP-202 catalyst over UiO-66-(CO2H)2 in epoxide ring opening reactions This study explored the catalytic performance of two robust zirconium-based metal-organic frameworks (MOFs), MIP-202(Zr) and UiO-66-(CO<sub>2</sub>H)<sub>2</sub> in the ring-opening of epoxides using alcohols and amines as nucleophilic reagents. The MOFs were characterized by techniques such as FT-IR, PXRD, FE-SEM, and EDX. Through systematic optimization of key parameters (catalyst amount, time, temperature, solvent), MIP-202(Zr) achieved 99% styrene oxide conversion in 25 min with methanol at room temperature using 5 mg catalyst. In contrast, UiO-66-(CO<sub>2</sub>H)<sub>2</sub> required drastically harsher conditions of 120 min, 60 °C, and four times the catalyst loading to reach 98% conversion. A similar trend was observed for ring-opening with aniline -MIP-202(Zr) gave 93% conversion in one hour at room temperature, while UiO-66-(CO<sub>2</sub>H)<sub>2</sub> needed two hours at 60 °C for 95% conversion. The superior performance of MIP-202(Zr) likely stems from cooperative Brønsted/Lewis acid sites and higher proton conductivity enabling more efficient epoxide activation. Remarkably, MIP-202(Zr) maintained consistent activity over five recycles in the ring-opening of styrene oxide by methanol and over three recycles in the ring-opening of styrene oxide by aniline. Testing various epoxide substrates and nucleophiles revealed trends in reactivity governed by electronic and steric effects. The results provide useful insights into tuning Zr-MOF-based catalysts and highlight the promise of the cost-effective and sustainable MIP-202(Zr) for diverse epoxide ring-opening reactions on an industrial scale. Epoxide ; Ring (chemistry) ; Catalysis ; Chemistry ; Combinatorial chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon dioxide utilization in catalysis ; Chemical Synthesis and Reactions
Authors: Tsvetomir Ivanov | Thao P. Doan‐Nguyen | Mohammed A. Belahouane | Zhen Dai | Shoupeng Cao | Katharina Landfester | Lucas Caire da Silva
Source: Macromolecular Rapid Communications (review, 2024-11-26)
Field: Materials Science — Materials Chemistry

Coacervate Droplets as Biomimetic Models for Designing Cell‐Like Microreactors Coacervates are versatile compartments formed by liquid-liquid phase separation. Their dynamic behavior and molecularly crowded microenvironment make them ideal materials for creating cell-like systems such as synthetic cells and microreactors. Recently, combinations of synthetic and natural molecules have been exploited via simple or complex coacervation to create compartments that can be used to build hierarchical chemical systems with life-like properties. This review highlights recent advances in the design of coacervate compartments and their application as biomimetic compartments for the design of cell-like chemical reactors and cell mimicking systems. It first explores the variety of materials used for coacervation and the influence of their chemical structure on their controlled dynamic behavior. Then, the applications of coacervates as cell-like systems are reviewed, focusing on how they can be used as cell-like microreactors through their ability to sequester molecules and provide a distinct and regulatory microenvironment for chemical reactions in aqueous media. Coacervate ; Microreactor ; Nanotechnology ; Artificial cell ; Chemistry ; Materials science ; Chromatography ; Organic chemistry ; Biochemistry ; Membrane Pickering emulsions and particle stabilization ; Algal biology and biofuel production ; Surface Modification and Superhydrophobicity
Authors: Eider Matxinandiarena | Mario Iván Peñas | Brennan J. Curole | Monika Król | Lucas Polo Fonseca | Janne Ruokolainen | Scott M. Grayson | Leire Sangroniz | Alejandro J. Müller
Source: Macromolecules (article, 2024-05-15)
Field: Chemistry — Organic Chemistry

Crystallization-Induced Self-Assembly of Poly(ethylene glycol) Side Chains in Dithiol–yne-Based Comb Polymers: Side Chain Spacing and Molecular Weight Effects The chain architecture and topology of macromolecules impact their physical properties and final performance, including their crystallization process. In this work, comb polymers constituted by poly(ethylene glycol), PEG, side chains, and a dithiol-yne-based ring polymer backbone have been studied, focusing on the micro- and nanostructures of the system, thermal behavior, and crystallization kinetics. The designed comb system allows us to investigate the role of a ring backbone, the impact of varying the distance between two neighboring side chains, and the effect of the molecular weight of the side chain. The results reflect that the governing factor in the crystalline properties is the molar mass of the side chains and that the tethering of PEG chains to the ring backbone brings important constraints to the crystallization process, reducing the crystallinity degree and slowing down the crystallization kinetics in comparison to analogue PEG homopolymers. We demonstrate that the effect of spatial hindrance in the comb-like PEG polymers drives the morphology toward highly ordered, self-assembled, semicrystalline superstructures with either extended interdigitated chain crystals or novel (for comb polymers) interdigitated folded chain lamellar crystals. These structures depend on PEG molecular weight, the distance between neighboring tethered PEG chains, and the crystallization conditions (nonisothermal versus isothermal). This work sheds light on the role of chain architecture and topology in the structure of comb-like semicrystalline polymers. Side chain ; Polymer chemistry ; Ethylene glycol ; Crystallization ; Dithiol ; Polymer ; Chemistry ; Materials science ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Fuel Cells and Related Materials ; Polymer composites and self-healing
Authors: Xinru Yan | Ning Liu | Wencai Liu | Jiajun Zeng | Cong Liu | Shufen Chen | Yuhua Yang | Xuchun Gui | Dingshan Yu | Guowei Yang | Zhiping Zeng
Source: Chemical Communications (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Recent advances on COF-based single-atom and dual-atom sites for oxygen catalysis Covalent organic frameworks (COFs) have emerged as promising platforms for the construction of single-atom and dual-atom catalysts (SACs and DACs), owing to their well-defined structures, tunable pore sizes, and abundant active sites. In recent years, the development of COF-based SACs and DACs as highly efficient catalysts has witnessed a remarkable surge. The synergistic interplay between the metal active sites and the COF has established the design and fabrication of COF-based SACs and DACs as a prominent research area in electrocatalysis. These catalytic materials exhibit promising prospects for applications in energy storage and conversion devices. This review summarizes recent advances in the design, synthesis, and applications of COF-based SACs and DACs for oxygen catalysis. The catalytic mechanisms of the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) are comprehensively explored, providing a comparative analysis to elucidate the correlation between the structure and performance, as well as their functional attributes in battery devices. This review highlights a promising approach for future research, emphasizing the necessity of rational design, breakthroughs, and <i>in-situ</i> characterization to further advance the development of high-performance COF-based SACs and DACs for sustainable energy applications. Catalysis ; Atom (system on chip) ; Oxygen atom ; Dual (grammatical number) ; Chemistry ; Oxygen ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Computer science ; Organic chemistry ; Molecule ; Parallel computing Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Catalytic Processes in Materials Science
Authors: Chiara Olla | Carlo Maria Carbonaro
Source: Journal of Physics Condensed Matter (article, 2024-03-15)
Field: Materials Science — Materials Chemistry

The void side of silica: surveying optical properties and applications of mesoporous silica Mesoporous silica stands out as a remarkable, low-density transparent material characterized by well-defined nanometric pore sizes. It is available in various morphologies, including monoliths, nanoparticles, and films. This material plays a pivotal role in numerous technological applications, both independently and as a component in hybrid composites, acting as a host for a diverse range of inorganic and organic materials. Among the synthetic routes, we accounted for the sol-gel method because of its large success in producing both nanoparticles and bulk mesoporous silica. This review focuses on exploring the optical properties of mesoporous silica and mesoporous silica-based composites, delving into how the huge void space within mesoporous silica can be harnessed across various fields: thermal and electrical insulations, photonics, environmental devices, or nanocargos for drugs and bioimaging. This comprehensive examination underscores the multifaceted potential of mesoporous silica, positioning it as a key player in the development of innovative solutions across various scientific domains. Mesoporous material ; Mesoporous silica ; Materials science ; Mesoporous organosilica ; Nanotechnology ; Void (composites) ; Nanoparticle ; Composite material ; Chemistry ; Organic chemistry Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Quantum Dots Synthesis And Properties
Authors: Ateyatallah Aljuhani | Mosa Alsehli | Mohamed A. Seleem | Shaya Y. Al‐Raqa | Hany E. A. Ahmed | Nadjet Rezki | Mohamed Reda Aouad
Source: Journal of Enzyme Inhibition and Medicinal Chemistry (article, 2024-06-07)
Field: Chemistry — Organic Chemistry

Exploring of N-phthalimide-linked 1,2,3-triazole analogues with promising anti-SARS-CoV-2 activity: synthesis, biological screening, and molecular modelling studies In this study, a library of phthalimide Schiff base linked to 1,4-disubstituted-1,2,3-triazoles was designed, synthesised, and characterised by different spectral analyses. All analogues have been introduced for <i>in vitro</i> assay of their antiviral activity against COVID-19 virus using Vero cell as incubator with different concentrations. The data revealed most of these derivatives showed potent cellular anti-COVID-19 activity and prevent viral growth by more than 90% at two different concentrations with no or weak cytotoxic effect on Vero cells. Furthermore, <i>in vitro</i> assay was done against this enzyme for all analogues and the results showed two of them have IC50 data by 90 µM inhibitory activity. An extensive molecular docking simulation was run to analyse their antiviral mechanism that found the proper non-covalent interaction within the Mpro protease enzyme. Finally, we profiled two reversible inhibitors, COOH and F substituted analogues that might be promising drug candidates for further development have been discovered. Phthalimide ; Triazole ; Combinatorial chemistry ; Schiff base ; Chemistry ; Stereochemistry ; Coronavirus disease 2019 (COVID-19) ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Broad spectrum ; Biology ; Biochemistry ; Organic chemistry ; Medicine Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds ; Computational Drug Discovery Methods
Authors: Mongkol Techakasikornpanich | Kulachart Jangpatarapongsa | Duangporn Polpanich | Abdelhamid Elaı̈ssari
Source: Polymers for Advanced Technologies (article, 2024-02-01)
Field: Chemistry — Organic Chemistry

Impact of polymeric films and hydrogels: Physical characteristics on bacterial growth Abstract Hydrogels find diverse applications in manipulating bacteria, and serving purposes like elevation, maintenance, and elimination. Several factors of hydrogel have been studied in the benefits of antibacterial activity. Factors such as hydrogel stiffness and roughness gain significance in surface coating, influencing bacterial behavior. However, the intricate interplay of hydrogel stiffness, roughness, polymer types, and bacterial species necessitates further exploration. The choice of polymer is dictated by the specific objectives, particularly in antibacterial scenarios where polymers with positive charge, hydrophilicity, and acidity prove effective. These properties induce robust electrostatic and hydrophobic/hydrophilic interactions, along with pH‐induced cell membrane damage, collectively contributing to hindered bacterial adhesion and growth. Additionally, extracellular polymeric substances (EPS) emerge as pivotal influencers in bacterial adhesion and proliferation. EPS production alters bacterial surfaces, fostering connections between bacteria and facilitating biofilm formation. The hydrophobic nature of EPS further complicates bacterial interactions with surface materials, emphasizing the nuanced interplay of hydrophilic and hydrophobic forces in bacterial adhesion. Herein, this work article has reviewed the related study of each physical property related to antibacterial property on the surface of the hydrogel. Moreover, this work also illustrates applications of the antibacterial properties of hydrogel for medical and surface treatment, including wound healing, food packaging, and surface coating. Additionally, the bacteria growing on hydrogel for engineered living materials, have been updated in various applications. Self-healing hydrogels ; Adhesion ; Materials science ; Biofilm ; Extracellular polymeric substance ; Polymer ; Nanotechnology ; Coating ; Bacterial growth ; Surface roughness ; Chitosan ; Surface charge ; Bacterial cell structure ; Bacteria ; Chemical engineering ; Composite material ; Chemistry ; Polymer chemistry Antimicrobial agents and applications ; Bacterial biofilms and quorum sensing ; Polymer Surface Interaction Studies
Authors: Gyula Dargó | Dávid Kis | Amália Ráduly | Vajk Farkas | József Kupai
Source: ChemSusChem (article, 2024-08-30)
Field: Materials Science — Polymers and Plastics

Furandicarboxylic Acid (FDCA): Electrosynthesis and Its Facile Recovery From Polyethylene Furanoate (PEF) via Depolymerization Replacing fossil fuels with renewable, bio-based alternatives is inevitable for the modern chemical industry, in line with the 12 principles of green chemistry. 2,5-Furandicarboxylic acid (FDCA) is a promising platform molecule that can be derived from 5-hydroxymethyl furfural (HMF) via sustainable electrochemical oxidation. Herein, we demonstrate TEMPO-mediated electrooxidation of HMF to FDCA in ElectraSyn 2.0 using inexpensive commercially available electrodes: graphite anode and stainless-steel cathode, thereby avoiding the often cumbersome electrode preparation. Key parameters such as concentration of HMF, KOH, and catalyst loading were optimized by experimental design. Under the optimized conditions, using only a low amount of TEMPO (5 mol %), high yield and Faradaic efficiency of 96 % were achieved within 2.5 h. Moreover, since FDCA is a monomer of the bio-based poly(ethylene furanoate), PEF, we aimed to investigate its recovery by depolymerization, which could be of paramount importance in the circular economy of the FDCA. For this, a new polar aprotic solvent, methyl sesamol (MeSesamol), was used, allowing the facile depolymerization of PEF at room temperature with high monomer yields (up to 85 %), while the cosolvent MeSesamol was recycled with high efficiency (95-100 %) over five reaction cycles. Depolymerization ; Electrosynthesis ; Faraday efficiency ; Monomer ; Methanesulfonic acid ; Chemistry ; Electrochemistry ; Yield (engineering) ; Solvent ; Organic chemistry ; Cathode ; Anode ; Chemical engineering ; Materials science ; Electrode ; Polymer Conducting polymers and applications ; Polyoxometalates: Synthesis and Applications ; Supercapacitor Materials and Fabrication
Authors: Aditya Narayan Singh | Abhishek Meena | Kyung‐Wan Nam
Source: Gels (article, 2024-02-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Gels in Motion: Recent Advancements in Energy Applications Gels are attracting materials for energy storage technologies. The strategic development of hydrogels with enhanced physicochemical properties, such as superior mechanical strength, flexibility, and charge transport capabilities, introduces novel prospects for advancing next-generation batteries, fuel cells, and supercapacitors. Through a refined comprehension of gelation chemistry, researchers have achieved notable progress in fabricating hydrogels endowed with stimuli-responsive, self-healing, and highly stretchable characteristics. This mini-review delineates the integration of hydrogels into batteries, fuel cells, and supercapacitors, showcasing compelling instances that underscore the versatility of hydrogels, including tailorable architectures, conductive nanostructures, 3D frameworks, and multifunctionalities. The ongoing application of creative and combinatorial approaches in functional hydrogel design is poised to yield materials with immense potential within the domain of energy storage. Self-healing hydrogels ; Supercapacitor ; Flexibility (engineering) ; Nanotechnology ; Energy storage ; Materials science ; Fuel cells ; Computer science ; Engineering ; Chemistry ; Electrochemistry ; Chemical engineering ; Physics Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Liang Ding | Nadhita Chanchaona | Kristina Konstas | Matthew R. Hill | Xianfeng Fan | Colin D. Wood | Cher Hon Lau
Source: ChemSusChem (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

Synthesizing Hypercrosslinked Polymers with Deep Eutectic Solvents to Enhance CO <sub>2</sub> /N <sub>2</sub> Selectivity Hypercrosslinked polymers (HCPs) are widely used in ion exchange, water purification, and gas separation. However, HCP synthesis typically requires hazardous halogenated solvents e. g., dichloroethane, dichloromethane and chloroform which are toxic to human health and environment. Herein we hypothesize that the use of halogenated solvents in HCP synthesis can be overcome with deep eutectic solvents (DES) comprising metal halides-FeCl<sub>3</sub>, ZnCl<sub>2</sub> that can act as both the solvent hydrogen bond donor and catalyst for polymer crosslinking via Friedel Crafts alkylation. We validated our hypothesis by synthesizing HCPs in DESs via internal and external crosslinking strategies. [ChCl][ZnCl<sub>2</sub>]<sub>2</sub> and [ChCl][FeCl<sub>3</sub>]<sub>2</sub> was more suitable for internal and external hypercrosslinking, respectively. The specific surface areas of HCPs synthesized in DES were 20-60 % lower than those from halogenated solvents, but their CO<sub>2</sub>/N<sub>2</sub> selectivities were up to 453 % higher (CO<sub>2</sub>/N<sub>2</sub> selectivity of poly-α,α'-dichloro-p-xylene synthesized in [ChCl][ZnCl<sub>2</sub>]<sub>2</sub> via internal crosslinking reached a value of 105). This was attributed to the narrower pore size distributions of HCPs synthesized in DESs. Dichloromethane ; Eutectic system ; Halide ; Selectivity ; Polymer ; Chloroform ; Chemistry ; Ion exchange ; Inorganic chemistry ; Organic chemistry ; Solvent ; Catalysis ; Ion Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Jun Hyok Yoon | Taehyoung Kim | Myungeun Seo | Sang Youl Kim
Source: Polymers (article, 2024-03-18)
Field: Chemistry — Organic Chemistry

Synthesis and Thermo-Responsive Behavior of Poly(N-isopropylacrylamide)-b-Poly(N-vinylisobutyramide) Diblock Copolymer Thermo-responsive diblock copolymer, poly(<i>N</i>-isopropylacrylamide)-<i>block</i>-poly(<i>N</i>-vinylisobutyramide) was synthesized via switchable reversible addition-fragmentation chain transfer (RAFT) polymerization and its thermal transition behavior was studied. Poly(<i>N</i>-vinylisobutyramide) (PNVIBA), a structural isomer of poly(<i>N</i>-isopropylacrylamide) (PNIPAM) shows a thermo-response character but with a higher lower critical solution temperature (LCST) than PNIPAM. The chain extension of the PNVIBA block from the PNIPAM block proceeded in a controlled manner with a switchable chain transfer reagent, methyl 2-[methyl(4-pyridinyl)carbamothioylthio]propionate. In an aqueous solution, the diblock copolymer shows a thermo-responsive behavior but with a single LCST close to the LCST of PNVIBA, indicating that the interaction between the PNIPAM segment and the PNVIBA segment leads to cooperative aggregation during the self-assembly induced phase separation of the diblock copolymer in solution. Above the LCST of the PNIPAM block, the polymer chains begin to collapse, forming small aggregates, but further aggregation stumbled due to the PNVIBA segment of the diblock copolymer. However, as the temperature approached the LCST of the PNVIBA block, larger aggregates composed of clusters of small aggregates formed, resulting in an opaque solution. Lower critical solution temperature ; Copolymer ; Polymer chemistry ; Poly(N-isopropylacrylamide) ; Materials science ; Chain transfer ; Upper critical solution temperature ; Polymer ; Polymerization ; Raft ; Chemical engineering ; Radical polymerization Advanced Polymer Synthesis and Characterization ; Hydrogels: synthesis, properties, applications ; Polymer Nanocomposites and Properties
Authors: Yumeng Liu | Liangliang Zhang | Zhen Tan | Wenyue Sun | Ling Zhang | Zhen‐An Qiao
Source: Angewandte Chemie International Edition (article, 2024-11-26)
Field: Materials Science — Materials Chemistry

Molecular‐level Modulation of N, S‐Co‐Doped Mesoporous Carbon Nanospheres for Selective Aqueous Catalytic Oxidation of Ethylbenzene Selective oxidation of aromatic alkanes into high value-added products through benzylic C-H bond activation is one of the main reactions in chemical industry. On account of the constantly increasing demand for mass production, efficient, eco-friendly and sustainable catalysts are urgently needed. Herein, we describe a facile and versatile emulsion-assisted interface self-assembly strategy towards molecular-level fabrication of co-doped mesoporous carbon nanospheres with controllable active N and S species. The method enables a high degree of control over nanoparticle sizes, mesoporous nanostructures, contents of heteroatoms and the chemical composition. The optimized catalyst exhibits high catalytic performance of 97 % ethylbenzene conversion and 98 % selectivity to acetophenone. Density functional theory simulations reveal that N, S-co-doping leads to the redistribution of charge and spin densities, introducing more active carbon atoms and realizing aerobic oxidation of ethylbenzene efficiently. This work presents a general strategy for molecular-level design of carbon-based catalysts, and also provides new insight into the influence of heteroatom-doping on catalytic properties. Ethylbenzene ; Catalysis ; Heteroatom ; Graphene ; Materials science ; Mesoporous material ; Carbon fibers ; Acetophenone ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Mesoporous Materials and Catalysis
Authors: Muhammad Atif | Ali Balasini
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Mixed polymer brushes for controlled protein adsorption: state of the art and future prospective Emphasizing mixed polymer brush synthesis techniques, morphologies, and their impact on protein interactions. These brushes are crucial in drug delivery, wound repair scaffolds, and biomedical fields by altering protein interactions. Adsorption ; Polymer ; Chemical engineering ; State of art ; State (computer science) ; Protein adsorption ; Materials science ; Polymer science ; Chemistry ; Composite material ; Computer science ; Engineering ; Organic chemistry ; Data science Polymer Surface Interaction Studies