jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kan Hatakeyama‐Sato | Naoki Yamane | Yasuhiko Igarashi | Yuta Nabae | Teruaki Hayakawa
Source: ChemRxiv (preprint, 2023-06-05)
Field: Materials Science — Materials Chemistry

Prompt engineering of GPT-4 for chemical research: what can/cannot be done? This paper evaluates the capabilities and limitations of the Generative Pre-trained Transformer 4 (GPT-4) in chemical research. Although GPT-4 exhibits remarkable proficiencies, it is evident that the quality of input data significantly affects its performance. We explore GPT-4's potential in chemical tasks, such as foundational chemistry knowledge, cheminformatics, data analysis, problem prediction, and proposal abilities. While the language model partially outperformed traditional methods, such as black-box optimization, it fell short against specialized algorithms, highlighting the need for their combined use. The paper shares the prompts given to GPT-4 and its responses, providing a resource for prompt engineering within the community, and concludes with a discussion on the future of chemical research using large language models. Cheminformatics ; Computer science ; Transformer ; Generative grammar ; Data science ; Machine learning ; Artificial intelligence ; Bioinformatics ; Engineering ; Biology Machine Learning in Materials Science
Authors: Michael J. Loes | Saman Bagheri | Nataliia S. Vorobeva | Jehad Abourahma | Alexander Sinitskii
Source: ACS Applied Nano Materials (article, 2023-05-30)
Field: Materials Science — Materials Chemistry

Synergistic Effect of TiS<sub>3</sub> and Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> MXene for Temperature-Tunable p-/n-Type Gas Sensing We propose a strategy for highly tunable gas sensors, in which a MXene is combined with a sacrificial material that could be controllably oxidized upon mild annealing to form oxide nanoparticles that alter the sensing response. A controlled annealing of such composite generally retains the integrity of MXene sheets while gradually converting the sacrificial material to a metal oxide that could form semiconductor heterojunctions with MXene, fine-tuning its sensor properties. This strategy is demonstrated using gas sensors based on Ti3C2Tx MXene mixed with TiS3, a semiconducting transition metal trichalcogenide. Compared to pristine MXene, the Ti3C2Tx-TiS3 composite exhibited a significantly improved sensor response to ethanol, which served as a model analyte, both at room temperature and upon annealing. Furthermore, as a less thermally stable material than the MXene, TiS3 oxidizes faster than Ti3C2Tx at elevated temperatures, producing TiO2 nanoparticles that strongly affect the sensing response. A pristine Ti3C2Tx exhibits a p-type sensor response to ethanol at room temperature. Upon annealing, Ti3C2Tx gradually degrades to TiO2, changing the sensor response to n-type above ∼300 °C. The addition of TiS3 allows for the general preservation of MXene as the sensor material, as the temperature of the p–n transition decreases to about 200 °C, at which Ti3C2Tx is generally stable. This approach can likely be applied to a great variety of combinations of various MXenes and sacrificial compounds with sensor properties that could be tuned via annealing for specific analytes or applications. MXenes ; Annealing (glass) ; Materials science ; Heterojunction ; Transition metal ; Oxide ; Nanoparticle ; Metal ; Operating temperature ; Nanotechnology ; Semiconductor ; Analyte ; Chemical engineering ; Composite number ; Optoelectronics ; Composite material ; Metallurgy ; Chemistry ; Physical chemistry ; Catalysis ; Organic chemistry MXene and MAX Phase Materials ; Gas Sensing Nanomaterials and Sensors ; 2D Materials and Applications
Authors: Wei Miao | Xing Guo | Xi Yan | Yingjian Shang | Changjiang Yu | En Dai | Ting Jiang | Erhong Hao | Lijuan Jiao
Source: Chemistry - A European Journal (article, 2023-01-17)
Field: Materials Science — Materials Chemistry

Red‐to‐Near‐Infrared Emitting PyrrolylBODIPY Dyes: Synthesis, Photophysical Properties and Bioimaging Application Near-infrared (NIR) fluorophores with characteristics such as deep tissue penetration, minimal damage to the biological samples, and low background interference, are highly sought-after materials for in vivo and deep-tissue fluorescence imaging. Herein, series of 3-pyrrolylBODIPY derivatives and 3,5-dipyrrolylBODIPY derivatives have been prepared by a facile regioselective nucleophilic aromatic substitution reaction (S<sub>N</sub> Ar) on 3,5-halogenated BODIPY derivatives (3,5-dibromo or 2,3,5,6-tetrachloroBODIPYs) with pyrroles. The installation of a pyrrolic unit onto the 3-position of the BODIPY chromophore leads to a dramatic red shift of both the absorption (up to 160 nm) and the emission (up to 260 nm) in these resultant 3-pyrrolylBODIPYs with respect to that of the BODIPY chromophore. Their further 5-positional functionalization provides a facile way to fine tune their photophysical properties, and these resulting dipyrrolylBODIPYs and functionalized pyrrolylBODIPYs show strong absorption in the deep red-to-NIR regions (595-684 nm) and intense NIR fluorescence emission (650-715 nm) in dichloromethane. To demonstrate the applicability of these functionalized pyrrolylBODIPYs as NIR fluorescent probes for cell imaging, pyrrolylBODIPY 6 a containing mitochondrion-targeting butyltriphenylphosphonium cationic species was also prepared. It selectively localized in mitochondria of HeLa cells, with low cytotoxicity and intense deep red fluorescence emission. Fluorescence ; BODIPY ; Chromophore ; Photochemistry ; HeLa ; Chemistry ; Absorption (acoustics) ; Near-infrared spectroscopy ; Stokes shift ; Cationic polymerization ; Materials science ; Organic chemistry ; Optics ; In vitro Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection
Authors: Luis M. Moreno-Ramírez | Jia Yan Law | Josefa M. Borrego | Alexander Barcza | Jean−Marc Grenèche | V. Franco
Source: Journal of Alloys and Compounds (article, 2023-03-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First-order phase transition in high-performance La(Fe,Mn,Si)13H despite negligible hysteresis Optimizing the performance of magnetocaloric materials is facilitated by understanding the thermomagnetic transitions they undergo, including the order of these transitions and their strength. Those exhibiting strong first-order phase transitions (FOPT) are accompanied by large heating and cooling responses but with relatively small cyclic responses, while materials with second-order (SOPT) character exhibit moderate heating and cooling responses. However, the lack of hysteresis could partially compensate for the lower magnitudes with a more cyclic response. One way to effectively maximize the cyclic response, combining the advantages of FOPT and SOPT, is to fine tune the transition towards the borderline of FOPT-SOPT, which can minimize hysteresis. For the well-known La(Fe,Si)13 family, it is challenging to identify and/or evaluate the critical point where FOPT crossovers to SOPT based on conventional techniques. To address these ambiguities, in this work, we apply the field dependence exponent n criteria to a series of lowly hysteretic and high-performance La(Fe,Mn,Si)13H magnetocaloric materials with compositions close to the critical one. Even if the sample with the lowest hysteresis resembles characteristics of SOPT, it is evidently identified as undergoing FOPT from the n criteria: (1) existence of n > 2 overshoot and (2) n at the transition temperature, ntransition, is 0.37. This proximity to the critical composition (ntransition=0.4) further explains the low hysteresis observed. This FOPT character of the series is confirmed by temperature-dependent 57Fe Mössbauer spectrometry studies, fitting the hyperfine field to the Bean-Rodbell model instead of the usual Brillouin function. As it is a zero-field method, the confirmation by Mössbauer spectrometry gives further strength to the n-criterion. Hysteresis ; Magnetic refrigeration ; Materials science ; Phase transition ; Thermodynamics ; Condensed matter physics ; Order (exchange) ; Critical point (mathematics) ; Phase (matter) ; Chemistry ; Magnetic field ; Physics ; Mathematics ; Magnetization ; Mathematical analysis Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations ; Magnetic Properties of Alloys
Authors: Mintesinot Dessalegn Dabaro | Richard Appiah‐Ntiamoah | Meseret Ethiopia Guye | Hern Kim
Source: Journal of environmental chemical engineering (article, 2023-11-18)
Field: Chemistry — Organic Chemistry

PAN-templated synthesis of layered Co3O4 nanosheets for rapid reduction of 4-NP to 4-AP: Improved formation of unique Co3+-rich (440) facet on the crystal lattice of Co3O4 Catalysis ; X-ray photoelectron spectroscopy ; Chemistry ; Cobalt ; Crystal structure ; Polyacrylonitrile ; Crystallography ; Facet (psychology) ; Selective catalytic reduction ; Nuclear chemistry ; Chemical engineering ; Inorganic chemistry ; Organic chemistry Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Copper-based nanomaterials and applications
Authors: Jabed Hossen Emon | Muhammad Abdur Rashid | Md. Ariful Islam | Md. Nabiul Hasan | Mohammed Kayes Patoary
Source: Reactions (article, 2023-12-01)
Field: Materials Science — Polymers and Plastics

Review on the Synthesis, Recyclability, Degradability, Self-Healability and Potential Applications of Reversible Imine Bond Containing Biobased Epoxy Thermosets Epoxy thermosets need to be designed for simple recycling and biomass resource utilization in order to be fully sustainable building materials. The development of covalent adaptive networks (CANs) using adaptive covalent chemistry (ACC) may be helpful in this regard. Several reversible covalent bonds are incorporated into the epoxy polymer to overcome the challenge of reprocessability or recyclability, degradability and self-healability. The imine bond, also referred to as the Schiff base, is one of the reversible covalent bonds that can participate in both associative and dissociative reactions. This opens up possibilities for mechanical and chemical recycling as well as self-healing. This review summarises the progress related to the synthesis and mechanical and thermal properties of epoxy thermosets based on reversible imine bonds derived from different sustainable resources over the past few decades. The feedstocks, physical and thermal properties, recycling conditions, degradability and self-healability of the biomass epoxy thermosets are addressed along with the main obstacles, prospective improvements and potential applications. Epoxy ; Thermosetting polymer ; Imine ; Covalent bond ; Dynamic covalent chemistry ; Materials science ; Polymer ; Organic chemistry ; Chemistry ; Composite material ; Molecule ; Catalysis Polymer composites and self-healing ; Carbon dioxide utilization in catalysis ; Covalent Organic Framework Applications
Authors: Pradeep Ilayaperumal | Praveena Chelladurai | Karthik Vairan | Pooja Anilkumar | Balajothi Balagurusamy
Source: Macromolecular Materials and Engineering (review, 2023-01-31)
Field: Materials Science — Polymers and Plastics

Polyphosphazenes—A Promising Candidate for Drug Delivery, Bioimaging, and Tissue Engineering: A Review Abstract Synthetic polymer materials have been surged to the forefront of research in the fields of tissue engineering, drug delivery, and biomonitoring in recent years. Biodegradable synthetic polymers are increasingly needed as transient substrates for tissue regeneration and medicine delivery. In contrast to commonly used polymers including polyesters, polylactones, polyanhydrides, poly(propylene fumarates), polyorthoesters, and polyurethanes, biodegradable polyphosphazenes (PPZs) hold great potential for the purposes indicated above. PPZ's versatility in the synthetic process has enabled the production of a variety of polymers with various physico‐chemical, and biological properties have been produced, making them appropriate for biomedical applications. Biocompatible PPZs are often used as scaffolds in the regeneration of skeleton, bones, and other tissues. PPZs have also received special attention as potential drug vehicles of high‐value biopharmaceuticals such as anticancer drugs. Additionally, by incorporating fluorophores into the PPZ backbone to produce photoluminescent biodegradable PPZs, the utility of polyphosphazenes is further expanded as they are used in tracking the regeneration of the target tissue as well as the fate of PPZ based scaffolds or drug delivery vehicles. This review provides a summary of the evolution of PPZ applications in the fields of tissue engineering, drug delivery, and bioimaging in recent 5 years. Drug delivery ; Tissue engineering ; Nanotechnology ; Materials science ; Biocompatible material ; Regeneration (biology) ; Biodegradable polymer ; Polyester ; Polymer ; Biomedical engineering ; Medicine ; Biology Flame retardant materials and properties ; biodegradable polymer synthesis and properties ; Synthesis and properties of polymers
Authors: Tao Wang | Li Zhu | Wanying Zhu | Hideki Kanda
Source: Heliyon (article, 2023-07-27)
Field: Materials Science — Materials Chemistry

Direct synthesis of hydrogen fluoride-free multilayered Ti3C2/TiO2 composite and its applications in photocatalysis Ti<sub>3</sub>C<sub>2</sub>/TiO<sub>2</sub> hybrids are environment-friendly and exhibit excellent photocatalytic and hydrogen-generating power characteristics. Herein, a novel single-step method is proposed for fabricating multilayer structures in which TiO<sub>2</sub>, generated from (NH<sub>4</sub>)<sub>2</sub>TiF<sub>6</sub>, wraps the Ti<sub>3</sub>C<sub>2</sub> MXene by etching Ti<sub>3</sub>AlC<sub>2</sub> with (NH<sub>4</sub>)<sub>2</sub>TiF<sub>6</sub>. The optimal reaction conditions for the etching of Ti<sub>3</sub>AlC<sub>2</sub> with (NH<sub>4</sub>)<sub>2</sub>TiF<sub>6</sub> were systematically studied. The phase composition, morphology, and photophysical properties of the Ti<sub>3</sub>C<sub>2</sub>/TiO<sub>2</sub> hybrids were investigated using X-ray diffraction, field-emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, Raman spectroscopy, and UV-vis spectrophotometry. The thermal stability of the hybrids was investigated using thermogravimetric and differential thermal analyses. Along with the formation of Ti<sub>3</sub>C<sub>2</sub> MXene, Ti<sub>3</sub>AlC<sub>2</sub> reacted with (NH<sub>4</sub>)<sub>2</sub>TiF<sub>6</sub> at 60 °C for 24 h to form hybrids surrounded by NH<sub>4</sub>TiOF<sub>3</sub> crystals. Subsequent reactions of these hybrids with H<sub>3</sub>BO<sub>3</sub> resulted in the conversion of NH<sub>4</sub>TiOF<sub>3</sub> crystals into TiO<sub>2</sub> and eventually into Ti<sub>3</sub>C<sub>2</sub>/TiO<sub>2</sub> hybrids. Furthermore, the photocatalytic activity of the Ti<sub>3</sub>C<sub>2</sub>/TiO<sub>2</sub> hybrids was measured by monitoring the photodegradation of methylene blue under ultraviolet light, which showed that the photocatalytic activity of the Ti<sub>3</sub>C<sub>2</sub>/TiO<sub>2</sub> hybrids was higher than that of the commercial anatase TiO<sub>2</sub> nanoparticles. Photocatalysis ; Materials science ; Anatase ; X-ray photoelectron spectroscopy ; Raman spectroscopy ; Photodegradation ; Thermogravimetric analysis ; Spectroscopy ; Scanning electron microscope ; Thermal stability ; Transmission electron microscopy ; Chemical engineering ; Analytical Chemistry (journal) ; Nuclear chemistry ; Nanotechnology ; Catalysis ; Chemistry ; Optics ; Composite material ; Organic chemistry MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; 2D Materials and Applications
Authors: Frédéric Dumur
Source: European Polymer Journal (article, 2023-05-06)
Field: Chemistry — Organic Chemistry

Recent advances on naphthoquinone-based photoinitiators of polymerization Polymerization ; Photoinitiator ; Photopolymer ; Visible spectrum ; Materials science ; Photochemistry ; Polymer ; Chemistry ; Nanotechnology ; Monomer ; Optoelectronics ; Composite material Photopolymerization techniques and applications ; Photochromic and Fluorescence Chemistry ; Dental materials and restorations
Authors: Mathieu L. Lepage | Georgios Alachouzos | Johannes G. H. Hermens | Niels Elders | Keimpe J. van den Berg | Ben L. Feringa
Source: Journal of the American Chemical Society (article, 2023-07-27)
Field: Chemistry — Organic Chemistry

Electron-Poor Butenolides: The Missing Link between Acrylates and Maleic Anhydride in Radical Polymerization Butenolides are a class of 5-membered lactones that hold great potential as bio-based monomers to replace oil-derived acrylates, of which they are cyclic analogues. Despite this structural resemblance, the reactivity of the unsaturated ester moiety of electron-poor butenolides leans toward that of maleic anhydride, another essential monomer that does not homopolymerize but copolymerizes in a highly alternating fashion with polarized electron-rich comonomers. By studying the reactivity of 5-methoxy and 5-acyloxy butenolides through a combination of kinetics and density functional theory (DFT) experiments, we explain why electron-poor butenolides constitute a missing link between acrylates and maleic anhydride in radical polymerization. Maleic anhydride ; Chemistry ; Moiety ; Reactivity (psychology) ; Monomer ; Polymerization ; Polymer chemistry ; Radical polymerization ; Kinetics ; Photochemistry ; Organic chemistry ; Copolymer ; Polymer Organic Chemistry Cycloaddition Reactions ; Chemistry and Chemical Engineering ; Photochromic and Fluorescence Chemistry
Authors: Friederike K. Metze | Harm‐Anton Klok
Source: ACS Polymers Au (review, 2023-02-08)
Field: Materials Science — Surfaces, Coatings and Films

Supramolecular Polymer Brushes Polymer brushes are thin polymer films that consist of densely grafted, chain-end tethered polymers. These thin polymer films can be produced either by anchoring presynthesized chain-end functional polymers to the surface of interest ("grafting to"), or by using appropriately modified surfaces to facilitate growth of polymer chains from the substrate ("grafting from"). The vast majority of polymer brushes that have been prepared and studied so far involved chain-end tethered polymer assemblies that are anchored to the surface via covalent bonds. In contrast, the use of noncovalent interactions to prepare chain-end tethered polymer thin films is much less explored. Anchoring or growing polymer chains using noncovalent interactions results in supramolecular polymer brushes. Supramolecular polymer brushes may possess unique chain dynamics as opposed to their covalently tethered counterparts, which could provide avenues to, for example, renewable or (self-)healable surface coatings. This Perspective article provides an overview of the various approaches that have been used so far to prepare supramolecular polymer brushes. After presenting an overview of the various approaches that have been used to prepare supramolecular brushes via the "grafting to" strategy, examples will be presented of strategies that have been successfully applied to produce supramolecular polymer brushes via "grafting from" methods. Polymer ; Supramolecular polymers ; Materials science ; Supramolecular chemistry ; Grafting ; Polymer chemistry ; Covalent bond ; Nanotechnology ; Surface modification ; Polymer science ; Chemical engineering ; Molecule ; Chemistry ; Organic chemistry ; Composite material Polymer Surface Interaction Studies ; Advanced Polymer Synthesis and Characterization ; Force Microscopy Techniques and Applications
Authors: Martin Cvek | Arman Moini Jazani | Julian Sobieski | Thaiskang Jamatia | Krzysztof Matyjaszewski
Source: Macromolecules (article, 2023-06-26)
Field: Chemistry — Organic Chemistry

Comparison of Mechano- and PhotoATRP with ZnO Nanocrystals Zinc oxide (ZnO) was previously reported as an excellent cocatalyst for mechanically controlled atom transfer radical polymerization (mechanoATRP), but its photocatalytic properties in photoinduced ATRP (photoATRP) have been much less explored. Herein, well-defined ZnO nanocrystals were prepared via microwave-assisted synthesis and applied as a heterogeneous cocatalyst in mechano- and photoATRP. Both techniques yielded polymers with outstanding control over the molecular weight, but ZnO-cocatalyzed photoATRP was much faster than analogous mechanoATRP (conversion of 91% in 1 h vs 54% in 5 h). The kinetics of photoATRP was tuned by loadings of ZnO nanocrystals. PhotoATRP with ZnO did not require any excess of ligand versus Cu, in contrast to mechanoATRP, requiring an excess of ligand, acting as a reducing agent. ZnO-cocatalyzed photoATRP proceeded controllably without prior deoxygenation, since ZnO was involved in a cascade of reactions, leading to the rapid elimination of oxygen. The versatility and robustness of the technique were demonstrated for various (meth)acrylate monomers with good temporal control and preservation of end-group functionality, illustrated by the formation of tailored block copolymers. Deoxygenation ; Acrylate ; Nanocrystal ; Monomer ; Zinc ; Photochemistry ; Polymerization ; Materials science ; Copolymer ; Photocatalysis ; Ligand (biochemistry) ; Polymer ; Chemical engineering ; Polymer chemistry ; Chemistry ; Nanotechnology ; Catalysis ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Luminescence and Fluorescent Materials
Authors: Nitesh K. Chourasia | Ankita Rawat | Ritesh Kumar Chourasia | Hemant Singh | Ramesh Kumar Kulriya | Vinod Singh | P. K. Kulriya
Source: Materials Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Unveiling the potential of Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> MXene for gas sensing: recent developments and future perspectives Graphical abstract of the review article, which offers a fresh perspective on the utilization of Ti 3 C 2 T x MXene in gas sensing applications, including experimental as well as theoretical aspects. Perspective (graphical) ; Materials science ; Engineering physics ; Nanotechnology ; Physics ; Computer science MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications
Authors: Ziqing Hu | Hanwei Zhang | Hui Liu | Jinsa Li | Xiaofan Ji | Ben Zhong Tang
Source: SmartMat (article, 2023-02-08)
Field: Materials Science — Materials Chemistry

AIE gel exhibiting continuous gradient fluorescence based on a polar‐responsive AIE‐gen Abstract Traditional multicolor fluorescent hydrogels are generated through the assembly of discrete fluorescent hydrogels, which is not a complete integration much distinct from living organisms. On the basis of aggregation‐induced emission (AIE), a special solvent polar‐responsive AIE molecule possessing a twisted intramolecular charge transfer (TICT) effect was noticed. By incorporating it into the gel network, an AIE gel that displays continuous gradient fluorescence was fabricated. First, hydrogel A containing the solvent polar‐responsive AIE‐gen was prepared to show orange fluorescence. After soaking in the organic solvents, the fluorescence color transition of hydrogel A ranging from orange to green occurred when being immersed in high‐polarity organic solvents ascribed to the embedded AIE‐gen owning TICT effect. Then, hydrogel A was successively lifted up from organic solvents. Due to the different immersion time of each section for the hydrogel, the polarity difference occurred. Then, the produced gel B showed continuous gradient fluorescence ranging from orange to green under the irradiation of UV light. Fluorescence ; Photochemistry ; Intramolecular force ; Self-healing hydrogels ; Chemistry ; Solvent ; Orange (colour) ; Polar ; Polarity (international relations) ; Solvent polarity ; Aggregation-induced emission ; Chemical engineering ; Polymer chemistry ; Organic chemistry ; Optics Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research ; Nanoplatforms for cancer theranostics