jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Filipa M. Oliveira | Nima Amousa | Amutha Subramani | Jan Luxa | Chenrayan Senthil | Zdeněk Sofer | Jesús González‐Julián
Source: Inorganic Chemistry (article, 2024-07-30)
Field: Materials Science — Materials Chemistry

Maximizing Potential Applications of MAX Phases: Sustainable Synthesis of Multielement Ti<sub>3</sub>AlC<sub>2</sub> This study employs the molten-salt-shielded method to dope the Ti<sub>3</sub>AlC<sub>2</sub> MAX phase with Nb and Mo, aiming to expand the intrinsic potential of the material. X-ray diffraction confirms the preservation of the hexagonal lattice structure of Ti<sub>3</sub>AlC<sub>2</sub>, while Raman and X-ray photoelectron spectroscopic analyses reveal the successful incorporation of dopants with subtle yet significant alterations in the vibrational modes and chemical environment. Scanning electron microscopy with energy-dispersive X-ray spectroscopy characterizations illustrate the characteristic layered morphology and uniform dopant distribution. Density functional theory simulations provide insights into the modified electronic structure, displaying changes in carrier transport mechanisms and potential increases in metallic conductivity, particularly when doping occurs at both the M and A sites. The computational findings are corroborated by the experimental results, suggesting that the enhanced material may possess improved properties for electronic applications. This comprehensive approach not only expands the MAX phase family but also tailors its functionality, which could allow for the production of hybrid materials with novel functionalities not present in the pristine form. Chemistry MXene and MAX Phase Materials ; 2D Materials and Applications ; Aluminum Alloys Composites Properties
Authors: Jaepil Jeong | Inwoo Yoon | Kyung‐Ho Kim | Seunho Jung
Source: Polymers (article, 2024-06-24)
Field: Materials Science — Biomaterials

Structural and Physiochemical Properties of Polyvinyl Alcohol–Succinoglycan Biodegradable Films Polyvinyl alcohol (PVA)-bacterial succinoglycan (SG) biodegradable films were developed through a solvent-casting method. Effects of the PVA/SG ratio on the thickness, transmittance, water holding capacity, and structural and mechanical properties were investigated by various analytical methods. All the prepared films were transparent and uniform, and XRD and FTIR analyses confirmed that PVA was successfully incorporated into SG. The films also showed excellent UV-blocking ability: up to close to 80% with increasing SG concentration. The formation of effective intermolecular interactions between these polymers was evidenced by their high tensile strength and moisture transport capacity. By measuring the biodegradation rate, it was confirmed that films with high SG content showed the fastest biodegradation rate over 5 days. These results confirm that PVA/SG films are eco-friendly, with both excellent biodegradability and effective UV-blocking ability, suggesting the possibility of industrial applications as a packaging material in various fields in the future. Polyvinyl alcohol ; Biodegradation ; Materials science ; Ultimate tensile strength ; Polymer ; Casting ; Chemical engineering ; Transmittance ; Solvent ; Fourier transform infrared spectroscopy ; Plasticizer ; Composite material ; Intermolecular force ; Polymer chemistry ; Chemistry ; Organic chemistry ; Molecule Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications
Authors: Anyi Jin | Germán Pérez | Antxon Martı́nez de Ilarduya | Luís J. del Valle | Jordi Puiggalı́
Source: International Journal of Molecular Sciences (article, 2024-12-28)
Field: Materials Science — Biomaterials

Characterization and Biomedical Applications of Electrospun PHBV Scaffolds Derived from Organic Residues This study explores the characterization and application of poly(3-hydroxybutyrate-<i>co</i>-3-hydroxyvalerate) (PHBV) synthesized from organic residues, specifically milk and molasses. Six PHBV samples with varying 3-hydroxyvalerate (3HV) content (7%, 15%, and 32%) were analyzed to assess how 3HV composition influences their properties. Comprehensive characterization techniques, including NMR, FTIR, XRD, DSC, TGA, and tensile-stress test, were used to evaluate the molecular structure, thermal properties, crystalline structure, and mechanical behavior. Selected PHBV samples were fabricated into nanofibrous scaffolds via electrospinning, with uniform fibers successfully produced after parameter optimization. The electrospun scaffolds were further analyzed using DSC, GPC, and SEM. Biological evaluations, including cytotoxicity, in vitro drug release, and antibacterial activity tests, were also conducted. The results indicate that the electrospun PHBV scaffolds are biocompatible and exhibit promising properties for biomedical applications such as tissue engineering and drug delivery. This study demonstrates the potential of using organic residues to produce high-value biopolymers with tailored properties for specific applications. Electrospinning ; Characterization (materials science) ; Drug delivery ; Materials science ; Ultimate tensile strength ; Chemical engineering ; Fourier transform infrared spectroscopy ; Biopolymer ; Thermogravimetric analysis ; Tissue engineering ; Polymer ; Composite material ; Biomedical engineering ; Nanotechnology biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Additive Manufacturing and 3D Printing Technologies
Authors: Ariela Burg | Krishna K. Yadav | Dan Meyerstein | Haya Kornweitz | Dror Shamir | Yael Albo
Source: Gels (review, 2024-07-02)
Field: Materials Science — Materials Chemistry

Effect of Sol–Gel Silica Matrices on the Chemical Properties of Adsorbed/Entrapped Compounds The sol-gel process enables the preparation of silica-based matrices with tailored composition and properties that can be used in a variety of applications, including catalysis, controlled release, sensors, separation, etc. Commonly, it is assumed that silica matrices prepared via the sol-gel synthesis route are "inert" and, therefore, do not affect the properties of the substrate or the catalyst. This short review points out that porous silica affects the properties of adsorbed/entrapped species and, in some cases, takes an active part in the reactions. The charged matrix affects the diffusion of ions, thus affecting catalytic and adsorption processes. Furthermore, recent results point out that ≡Si-O. radicals are long-lived and participate in redox processes. Thus, clearly, porous silica is not an inert matrix as commonly considered. Inert ; Catalysis ; Adsorption ; Porosity ; Chemical engineering ; Silica gel ; Sol-gel ; Redox ; Matrix (chemical analysis) ; Materials science ; Heterogeneous catalysis ; Diffusion ; Chemistry ; Organic chemistry ; Nanotechnology ; Composite material Polyoxometalates: Synthesis and Applications ; Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science
Authors: Isabelle Martinier | Florian Fage | Alshaba Kakar | Alessia Castagnino | Emeline Saindoy | Joni Frederick | Ilaria Onorati | Valérie Besnard | Abdul I. Barakat | Nicolas Dard | Emmanuel Martinod | Carole Planès | Léa Trichet | Francisco M. Fernandes
Source: Biomaterials Science (article, 2024-01-01)
Field: Materials Science — Biomaterials

Tunable biomimetic materials elaborated by ice templating and self-assembly of collagen for tubular tissue engineering Synthetic tubular grafts currently used in clinical context fail frequently, and the expectations that biomimetic materials could tackle these limitations are high. Biomimetic materials ; Context (archaeology) ; Tissue engineering ; Nanotechnology ; Biomedical engineering ; Materials science ; Engineering ; Geology Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Collagen: Extraction and Characterization
Authors: So Young Kim | Ji Hong Kim | Kyeong Nam Kim | Hayoung Oh | Sung Myung | Do Hwan Kim
Source: Scientific Reports (article, 2024-02-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly conductive, conformable ionic laser-induced graphene electrodes for flexible iontronic devices Iontronic devices, recognized for user-friendly soft electronics, establish an electrical double layer (EDL) at the interface between ion gels and electrodes, significantly influencing device performance. Despite extensive research on ion gels and diverse electrode materials, achieving a stable interfacial formation remains a persistent challenge. In this work, we report a solution to address this challenge by employing CO<sub>2</sub> irradiation as a bottom-up methodology to directly fabricate highly conductive, conformable laser-induced graphene (LIG) electrodes on a polyimide (PI)-based ion gel. The PI ion gel exhibits exceptional EDL formation at the electrode interface, primarily attributable to efficient ion migration. Particularly, ionic laser-induced graphene (i-LIG) electrodes, derived from the PI ion gel as a precursor, yield high-quality graphene with enhanced crystallinity and an expanded porous structure in the upward direction. This outcome is achieved through a pronounced thermal transfer effect and intercalation phenomenon between graphene layers, facilitated by the presence of ionic liquids (ILs) within the PI ion gel. Ultimately, in comparison to alternative soft electrode-based vertical capacitors, the utilization of i-LIGs and PI ion gels in the vertical capacitor demonstrates reduced interfacial resistance and increased EDL capacitance, emphasizing the extensive potential of iontronic devices. These results not only highlight these features but also introduce a new perspective for advancing next-generation iontronic devices. Graphene ; Materials science ; Electrode ; Conformable matrix ; Nanotechnology ; Capacitance ; Ionic bonding ; Ion ; Optoelectronics ; Chemical engineering ; Composite material ; Chemistry ; Organic chemistry Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Dielectric materials and actuators
Authors: Tarek M. Abdel‐Fattah | Erik Biehler
Source: Advanced carbon journal. (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Carbon Based Supports for Metal Nanoparticles for Hydrogen Generation Reactions Review Hydrogen represents a highly promising alternative to fossil fuels due to its exceptional attributes. As the most abundant element in the universe, it holds the potential to revolutionize the energy landscape. When combusted, it generates energy, and the byproduct of this process is simply water, making it an environmentally friendly choice. The adoption of hydrogen as a fuel source has faced constraints primarily related to hydrogen storage technology. Nevertheless, innovative solutions are emerging, such as hydrogen feedstock materials like sodium borohydride (NaBH4), which could offer effective storage capabilities. NaBH4 is particularly noteworthy for containing 10.8% hydrogen by weight and for its ability to release hydrogen gas when reacting with water. Although this release occurs at a relatively slow rate, the introduction of a catalyst could enhance the efficiency of hydrogen production. This comprehensive review endeavors to evaluate the catalytic efficacy of metal nanoparticles when paired with environmentally sustainable catalyst support materials derived from fused carbon microspheres and graphene-like materials. These support materials, sourced from renewable origins, will be intricately combined with a spectrum of metal nanoparticles, encompassing gold, silver, platinum, palladium, and copper nanoparticles. The overarching objective is to investigate how these synergistic combinations can catalyze the expedited release of hydrogen from sodium borohydride, thereby contributing to the streamlined and efficient production of this clean and abundant energy source. Hydrogen ; Nanoparticle ; Carbon fibers ; Hydrogen production ; Metal ; Materials science ; Nanotechnology ; Carbon Nanoparticles ; Chemical engineering ; Chemistry ; Metallurgy ; Engineering ; Organic chemistry ; Composite number ; Composite material Catalytic Processes in Materials Science ; Hydrogen Storage and Materials ; Catalysis and Hydrodesulfurization Studies
Authors: Giusi Favoino | Nicolas Krink | Tobias Schwanemann | Nick Wierckx | Pablo I. Nikel
Source: Microbial Biotechnology (article, 2024-11-01)
Field: Materials Science — Biomaterials

Enhanced biosynthesis of poly(3‐hydroxybutyrate) in engineered strains of <i>Pseudomonas putida</i> <i>via</i> increased malonyl‐ <scp>CoA</scp> availability Malonyl-coenzyme A (CoA) is a key precursor for the biosynthesis of multiple value-added compounds by microbial cell factories, including polyketides, carboxylic acids, biofuels, and polyhydroxyalkanoates. Owing to its role as a metabolic hub, malonyl-CoA availability is limited by competition in several essential metabolic pathways. To address this limitation, we modified a genome-reduced Pseudomonas putida strain to increase acetyl-CoA carboxylation while limiting malonyl-CoA utilization. Genes involved in sugar catabolism and its regulation, the tricarboxylic acid (TCA) cycle, and fatty acid biosynthesis were knocked-out in specific combinations towards increasing the malonyl-CoA pool. An enzyme-coupled biosensor, based on the rppA gene, was employed to monitor malonyl-CoA levels in vivo. RppA is a type III polyketide synthase that converts malonyl-CoA into flaviolin, a red-colored polyketide. We isolated strains displaying enhanced malonyl-CoA availability via a colorimetric screening method based on the RppA-dependent red pigmentation; direct flaviolin quantification identified four engineered strains had a significant increase in malonyl-CoA levels. We further modified these strains by adding a non-canonical pathway that uses malonyl-CoA as precursor for poly(3-hydroxybutyrate) biosynthesis. These manipulations led to increased polymer accumulation in the fully engineered strains, validating our general strategy to boost the output of malonyl-CoA-dependent pathways in P. putida. Pseudomonas putida ; Biosynthesis ; Polyhydroxyalkanoates ; Chemistry ; Bacteria ; Metabolic engineering ; Pseudomonas ; Microbiology ; Biochemistry ; Biotechnology ; Food science ; Biology ; Gene ; Genetics biodegradable polymer synthesis and properties ; Microbial Metabolic Engineering and Bioproduction ; Enzyme Catalysis and Immobilization
Authors: Ariana Bampouli | Quinten Goris | Mohammed Noorul Hussain | Olivier Louisnard | Georgios D. Stefanidis | Tom Van Gerven
Source: Chemical Engineering and Processing - Process Intensification (article, 2024-02-21)
Field: Materials Science — Materials Chemistry

Importance of design and operating parameters in a sonication system for viscous solutions: effects of input power, horn tip diameter and reactor capacity Materials science ; Ranging ; French horn ; Viscosity ; Ultrasonic sensor ; Power density ; Conical surface ; Bubble ; Intensity (physics) ; Power (physics) ; Analytical Chemistry (journal) ; Acoustics ; Mechanics ; Composite material ; Optics ; Chemistry ; Physics ; Thermodynamics ; Computer science ; Chromatography Ultrasound and Cavitation Phenomena ; Ultrasound and Hyperthermia Applications ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Amol T. Mahajan | Shivani | Ashok Kumar Datusalia | Carmine Coluccini | Paolo Coghi | Sandeep Chaudhary
Source: Molecules (review, 2024-07-29)
Field: Chemistry — Organic Chemistry

Pyrazolo[1,5-a]pyrimidine as a Prominent Framework for Tropomyosin Receptor Kinase (Trk) Inhibitors—Synthetic Strategies and SAR Insights Tropomyosin receptor kinases (Trks) are transmembrane receptor tyrosine kinases named TrkA, TrkB, and TrkC and encoded by the NTRK1, NTRK2, and NTRK3 genes, respectively. These kinases have attracted significant attention and represent a promising therapeutic target for solid tumor treatment due to their vital role in cellular signaling pathways. First-generation TRK inhibitors, i.e., Larotrectinib sulfate and Entrectinib, received clinical approval in 2018 and 2019, respectively. However, the use of these inhibitors was significantly limited because of the development of resistance due to mutations. Fortunately, the second-generation Trk inhibitor Repotrectinib (TPX-0005) was approved by the FDA in November 2023, while Selitrectinib (Loxo-195) has provided an effective solution to this issue. Another macrocycle-based analog, along with many other TRK inhibitors, is currently in clinical trials. Two of the three marketed drugs for NTRK fusion cancers feature a pyrazolo[1,5-<i>a</i>] pyrimidine nucleus, prompting medicinal chemists to develop numerous novel pyrazolopyrimidine-based molecules to enhance clinical applications. This article focuses on a comprehensive review of chronological synthetic developments and the structure-activity relationships (SAR) of pyrazolo[1,5-<i>a</i>]pyrimidine derivatives as Trk inhibitors. This article will also provide comprehensive knowledge and future directions to the researchers working in the field of medicinal chemistry by facilitating the structural modification of pyrazolo [1,5-<i>a</i>]pyrimidine derivatives to synthesize more effective novel chemotherapeutics as TRK inhibitors. Trk receptor ; Tropomyosin ; Pyrimidine ; Kinase ; Chemistry ; Receptor ; Tropomyosin receptor kinase B ; Computational biology ; Biochemistry ; Neuroscience ; Cell biology ; Biology ; Neurotrophin ; Actin Synthesis of Tetrazole Derivatives ; Quinazolinone synthesis and applications ; Synthesis and Reactivity of Heterocycles
Authors: Qian Li | Qing‐Yu Liu | Yan‐Xia Zhao | Sheng‐Gui He
Source: JACS Au (article, 2024-04-18)
Field: Chemistry — Organic Chemistry

Conversion of Methane at Room Temperature Mediated by the Ta–Ta σ-Bond Metal-metal bonds constitute an important type of reactive centers for chemical transformation; however, the availability of active metal-metal bonds being capable of converting methane under mild conditions, the holy grail in catalysis, remains a serious challenge. Herein, benefiting from the systematic investigation of 36 metal clusters of tantalum by using mass spectrometric experiments complemented with quantum chemical calculations, the dehydrogenation of methane at room temperature was successfully achieved by 18 cluster species featuring σ-bonding electrons localized in single naked Ta-Ta centers. In sharp contrast, the other 18 remaining clusters, either without naked Ta-Ta σ-bond or with σ-bonding electrons delocalized over multiple Ta-Ta centers only exhibit molecular CH<sub>4</sub>-adsorption reactivity or inertness. Mechanistic studies revealed that changing cluster geometric configurations and tuning the number of simple inorganic ligands (e.g., oxygen) could flexibly manipulate the presence or absence of such a reactive Ta-Ta σ-bond. The discovery of Ta-Ta σ-type bond being able to exhibit outstanding activity toward methane conversion not only overturns the traditional recognition that only the metal-metal π- or δ-bonds of early transition metals could participate in bond activation but also opens up a new access to design of promising metal catalysts with dual-atom as reactive sites for chemical transformations. Tantalum ; Delocalized electron ; Chemistry ; Transition metal ; Chemical bond ; Metal ; Atom (system on chip) ; Catalysis ; Cluster (spacecraft) ; Dehydrogenation ; Photochemistry ; Chemical physics ; Inorganic chemistry ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis ; Asymmetric Hydrogenation and Catalysis
Authors: Maïwenn Jacolot | Florence Popowycz
Source: European Journal of Organic Chemistry (article, 2024-02-09)
Field: Chemistry — Inorganic Chemistry

Access to Saturated Aza‐Heterocycles using the Borrowing Hydrogen Methodology Abstract Borrowing hydrogen (BH) has reached a wide attention from the chemistry community as a new opportunity to construct efficiently C−N bond (as well as C−C or C−S bond). This straightforward strategy is usually supported by relevant organometallic catalysts, involved in the dehydrogenation‐reduction processes. This concept highlights specifically the application of the borrowing hydrogen to the preparation of saturated aza‐heterocycles (piperidines, pyrrolidines and piperazines) extensively present in high‐added value molecules of pharmaceutical industry over the last 40 years using homogenous catalysis in particular. A focus will be given to the appropriate metals (Ru, Ir and more recently earth‐abundant metals) used for this transformation. An extension to chiral induction in order to prepare enantiopure N ‐heterocycles will be also reported. Enantiopure drug ; Dehydrogenation ; Chemistry ; Catalysis ; Organometallic chemistry ; Combinatorial chemistry ; Molecule ; Hydrogen ; Organic chemistry ; Hydrogen bond ; Enantioselective synthesis Asymmetric Hydrogenation and Catalysis ; Carbon dioxide utilization in catalysis ; Chemical Synthesis and Analysis
Authors: Justine Wagner | Maxime A. Siegler | Aimée L. Tomlinson | John R. Reynolds
Source: Advanced Optical Materials (article, 2024-08-03)
Field: Materials Science — Polymers and Plastics

Controlling Charged State Colors in Triphenylamine‐Based Anodically Coloring Electrochromes In this work, we have designed a series of anodically coloring electrochromic (ACE) molecules comprised of thioalkyl-substituted 3,4-ethylenedioxythiophenes coupled to triphenylamine units (EDOT-TPA) that vary in the position and degree of electron richness of substituents, which influences the molecules geometric, electrochemical, optoelectronic, and excited-state properties. We evaluated their redox properties and discovered that modulation of both the first and second oxidation potential, formation of the cation radical and dication, can be varied from 0.03 to 0.18 V and 0.32 to 0.46 V versus Fc/Fc<sup>+</sup> respectively. For the first time in ACE-based molecular systems, we demonstrated the ability to vary the electrochemical potential separation between successive charge states, which is directly involved in the generation of color. We use the chemical oxidant, Fe(OTf)<sub>3</sub>, to visualize the saturation and contrast of the vibrantly colored cation radical solutions at 1 equivalent, followed by a second equivalents that opens a new and differing set in the color palette for the dication state. Optical transitions were probed during electrochemical oxidation using an optically transparent thin layer electrode (OTTLE) demonstrating selective control in generating successive charge states. We couple our findings with Density Functional Theory (TD-DFT) simulations to show how modulating electron richness and steric interactions control the optical transitions. Specifically, excited state analysis is performed to elucidate how substituent identity affects the neutral, cation radical, and dication transitions in the visible and near infrared, and thereby the resulting color. Triphenylamine ; Materials science ; Optoelectronics ; State (computer science) ; Photochemistry ; Computer science Conducting polymers and applications ; Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors
Authors: Oscar Pinto | Jimena Castro‐Gutiérrez | Po S. Poon | M.T. Izquierdo | Alain Celzard | Vanessa Fierro | Juan Matos
Source: Journal of Power Sources (article, 2024-03-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancing electrochemical capacitor performance of N-doped tannin-derived carbons by hydrothermal treatment in ammonia Electrochemistry ; Carbonization ; Ammonia ; Hydrothermal carbonization ; Materials science ; Electrolyte ; Hydrothermal circulation ; Supercapacitor ; Carbon fibers ; Chemical engineering ; Hydrothermal synthesis ; Capacitance ; Aqueous solution ; Activated carbon ; Electrode ; Inorganic chemistry ; Chemistry ; Composite material ; Composite number ; Organic chemistry ; Adsorption ; Scanning electron microscope Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Advancements in Battery Materials