jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fa Zheng | Shengli Pang
Source: Catalysts (article, 2023-09-09)
Field: Materials Science — Materials Chemistry

Progress in Developing LnBaCo2O5+δ as an Oxygen Reduction Catalyst for Solid Oxide Fuel Cells Solid oxide fuel cells (SOFCs) represent a breed of eco-friendly, weather-independent, decentralized power generation technologies, distinguished for their broad fuel versatility and superior electricity generation efficiency. At present, SOFCs are impeded by a lack of highly efficient oxygen reduction catalysts, a factor that significantly constrains their performance. The double perovskites LnBaCo2O5+δ (Ln = Lanthanide), renowned for their accelerated oxygen exchange and conductivity features, are widely acclaimed as a promising category of cathode catalysts for SOFCs. This manuscript offers a novel perspective on the physicochemical attributes of LnBaCo2O5+δ accumulated over the past two decades and delineates the latest advancements in fine-tuning the composition and nanostructure for SOFC applications. It highlights surface chemistry under operational conditions and microstructure as emerging research focal points towards achieving high-performance LnBaCo2O5+δ catalysts. This review offers a comprehensive insight into the latest advancements in utilizing LnBaCo2O5+δ in the field of SOFCs, presenting a clear roadmap for future developmental trajectories. Furthermore, it provides valuable insights for the application of double perovskite materials in domains such as water electrolysis, CO2 electrolysis, chemical sensors, and metal–air batteries. Oxide ; Fuel cells ; Nanotechnology ; Perovskite (structure) ; Materials science ; Electrolysis ; Cathode ; Process engineering ; Environmental science ; Chemical engineering ; Computer science ; Chemistry ; Metallurgy ; Engineering ; Electrode ; Electrical engineering Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Electrocatalysts for Energy Conversion
Authors: Zhiling Zheng | Zichao Rong | Nakul Rampal | Christian Borgs | Jennifer Chayes | Omar M. Yaghi
Source: Angewandte Chemie (article, 2023-10-05)
Field: Materials Science — Materials Chemistry

A GPT‐4 Reticular Chemist for Guiding MOF Discovery** Abstract We present a new framework integrating the AI model GPT‐4 into the iterative process of reticular chemistry experimentation, leveraging a cooperative workflow of interaction between AI and a human researcher. This GPT‐4 Reticular Chemist is an integrated system composed of three phases. Each of these utilizes GPT‐4 in various capacities, wherein GPT‐4 provides detailed instructions for chemical experimentation and the human provides feedback on the experimental outcomes, including both success and failures, for the in‐context learning of AI in the next iteration. This iterative human‐AI interaction enabled GPT‐4 to learn from the outcomes, much like an experienced chemist, by a prompt‐learning strategy. Importantly, the system is based on natural language for both development and operation, eliminating the need for coding skills, and thus, make it accessible to all chemists. Our collaboration with GPT‐4 Reticular Chemist guided the discovery of an isoreticular series of MOFs, with each synthesis fine‐tuned through iterative feedback and expert suggestions. This workflow presents a potential for broader applications in scientific research by harnessing the capability of large language models like GPT‐4 to enhance the feasibility and efficiency of research activities. Workflow ; Chemist ; Reticular connective tissue ; Computer science ; Context (archaeology) ; Iterative and incremental development ; Process (computing) ; Artificial intelligence ; Chemistry ; Software engineering ; Programming language ; Database ; Biology Machine Learning in Materials Science ; Topic Modeling ; Data Quality and Management
Authors: Kuo-Hsiu Huang | Huai-Hsuan Liu | Kuang-Yi Cheng | Chia‐Lin Tsai | Yen‐Ju Cheng
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Polymers and Plastics

Sequence-controlled alternating block polychalcogenophenes: synthesis, structural characterization, molecular properties, and transistors for bromine detection Sequence-controlled polychalcogenophenes have attracted much interest in terms of synthesis, structure and function in polymer science. For the first time, we developed a new class of alternating block conjugated copolymers denoted as poly(<i>alt</i>-AB)<sub><i>x</i></sub>-<i>b</i>-(<i>alt</i>-AC)<sub><i>y</i></sub> where both blocks are constituted by an alternating copolymer. 3-Hexylthiophene (S), 3-hexylselenophene (Se) and 3-hexyltellurophene (Te) are used as A, B and C units to assemble three sequence-controlled polychalcogenophenes P(SSe)<i>b</i>(STe), P(SSe)<i>b</i>(SeTe) and P(STe)<i>b</i>(SeTe) which are prepared by adding two different Grignard monomers in sequence to carry out Ni(dppp)Cl<sub>2</sub>-catalyzed Kumada polymerization. The molecular weight, dispersity, and length of each block (<i>x</i> = <i>y</i>) and main-chain sequence can be synthetically controlled <i>via</i> the catalyst transfer polycondensation mechanism. The polymer structures, <i>i.e.</i> alternating block main chain with high side-chain regioregularity, are unambiguously confirmed by <sup>1</sup>H-NMR and <sup>13</sup>C-NMR. The optical and electrochemical properties of the polymers can be systematically fine-tuned by the composition and ratio of the chalcogenophenes. From GIWAXS measurements, all the polymers exhibited predominantly edge-on orientations, indicating that the packing behaviors of the alternating block polychalcogenophenes with high regioregularity are inherited from the highly crystalline P3HT. P(SSe)<i>b</i>(STe) exhibited a hole OFET mobility of 1.4 × 10<sup>-2</sup> cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup>, which represents one of the highest values among the tellurophene-containing polychalcogenophenes. The tellurophene units in the polymers can undergo Br<sub>2</sub> addition to form the oxidized TeBr<sub>2</sub> species which results in dramatically red-shifted absorption due to the alternating arrangement to induce strong charge transfer character. The OFET devices using the tellurophene-containing polychalcogenophenes can be applied for Br<sub>2</sub> detection, showing high sensitivity, selectivity and reversibility. Bromine ; Sequence (biology) ; Characterization (materials science) ; Block (permutation group theory) ; Combinatorial chemistry ; Chemistry ; Materials science ; Nanotechnology ; Mathematics ; Organic chemistry ; Combinatorics ; Biochemistry Conducting polymers and applications ; Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics
Authors: Allison M. Hawks | Drake Altman | Ryan Faddis | Ethan M. Wagner | Kenneth‐John J. Bell | Ariane Charland‐Martin | Graham S. Collier
Source: The Journal of Physical Chemistry B (article, 2023-08-10)
Field: Materials Science — Polymers and Plastics

Relating Design and Optoelectronic Properties of 1,4-Dihydropyrrolo[3,2-<i>b</i>]pyrroles Bearing Biphenyl Substituents Understanding the influence of peripheral functionality on optoelectronic properties of conjugated materials is an important task for the continued development of chromophores for myriad applications. Here, π-extended 1,4-dihydropyrrolo[3,2-<i>b</i>]pyrrole (DHPP) chromophores with varying electron-donating or electron-withdrawing capabilities were synthesized via Suzuki cross-coupling reactions, and the influence of functionality on optoelectronic properties was elucidated. First, chromophores display distinct differences in the UV-vis absorbance spectra measured via UV-vis absorbance spectroscopy in addition to changes in the onset of oxidation measured with cyclic voltammetry and differential pulse voltammetry. Solution oxidation studies found that variations in the electron-donating and -withdrawing capabilities result in different absorbance profiles of the radical cations that correspond to quantifiably different colors. In addition to fundamental insights into the molecular design of DHPP chromophores and their optoelectronic properties, two chromophores display high-contrast electrochromism, which makes them potentially compelling in electronic devices. Overall, this study represents the ability to fine-tune the optoelectronic properties of DHPP chromophores in their neutral and oxidized states and expands the understanding of structure-property relationships that will guide the continued development of DHPP-based materials. Chromophore ; Absorbance ; Photochemistry ; Biphenyl ; Pyrrole ; Materials science ; Conjugated system ; Electrochromism ; Differential pulse voltammetry ; Optoelectronics ; Cyclic voltammetry ; Chemistry ; Electrode ; Organic chemistry ; Polymer ; Physical chemistry ; Electrochemistry Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Electrochemical Analysis and Applications
Authors: Federico Caimi | Giuliano Zanchetta
Source: ACS Omega (review, 2023-05-10)
Field: Materials Science — Biomaterials

Twisted Structures in Natural and Bioinspired Molecules: Self-Assembly and Propagation of Chirality Across Multiple Length Scales Several biomolecules can form dynamic aggregates in water, whose nanometric structures often reflect the chirality of the monomers in unexpected ways. Their twisted organization can be further propagated to the mesoscale, in chiral liquid crystalline phases, and even to the macroscale, where chiral, layered architectures contribute to the chromatic and mechanical properties of various plant, insect, and animal tissues. At all scales, the resulting organization is determined by a subtle balance among chiral and nonchiral interactions, whose understanding and fine-tuning is fundamental also for applications. We present recent advances in the chiral self-assembly and mesoscale ordering of biological and bioinspired molecules in water, focusing on systems based on nucleic acids or related aromatic molecules, oligopeptides, and their hybrid stuctures. We highlight the common features and key mechanisms governing this wide range of phenomena, together with novel characterization approaches. Chirality (physics) ; Biomolecule ; Molecule ; Chemical physics ; Nanotechnology ; Materials science ; Monomer ; Chemistry ; Physics ; Polymer ; Chiral symmetry ; Organic chemistry Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; DNA and Nucleic Acid Chemistry
Authors: Keilian MacCulloch | Austin Browning | Patrick TomHon | Sören Lehmkuhl | Eduard Y. Chekmenev | Thomas Theis
Source: Analytical Chemistry (article, 2023-05-10)
Field: Chemistry — Spectroscopy

Parahydrogen in Reversible Exchange Induces Long-Lived <sup>15</sup>N Hyperpolarization of Anticancer Drugs Anastrozole and Letrozole Hyperpolarization modalities overcome the sensitivity limitations of NMR and unlock new applications. Signal amplification by reversible exchange (SABRE) is a particularly cheap, quick, and robust hyperpolarization modality. Here, we employ SABRE for simultaneous chemical exchange of parahydrogen and nitrile-containing anticancer drugs (letrozole or anastrozole) to enhance <sup>15</sup>N polarization. Distinct substrates require unique optimal parameter sets, including temperature, magnetic field, or a shaped magnetic field profile. The fine tuning of these parameters for individual substrates is demonstrated here to maximize <sup>15</sup>N polarization. After optimization, including the usage of pulsed μT fields, the <sup>15</sup>N nuclei on common anticancer drugs, letrozole and anastrozole, can be polarized within 1-2 min. The hyperpolarization can exceed 10%, corresponding to <sup>15</sup>N signal enhancement of over 280,000-fold at a clinically relevant magnetic field of 1 T. This sensitivity gain enables polarization studies at naturally abundant <sup>15</sup>N enrichment level (0.4%). Moreover, the nitrile <sup>15</sup>N sites enable long-lasting polarization storage with [<sup>15</sup>N]<i>T</i><sub>1</sub> over 9 min, enabling signal detection from a single hyperpolarization cycle for over 30 min. Spin isomers of hydrogen ; Hyperpolarization (physics) ; Chemistry ; Polarization (electrochemistry) ; Anastrozole ; Induced polarization ; Nuclear magnetic resonance ; Nuclear magnetic resonance spectroscopy ; Stereochemistry ; Aromatase ; Hydrogen ; Physics ; Physical chemistry ; Internal medicine Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Solid-state spectroscopy and crystallography
Authors: T. Selva Kumar | Mitchelle Nissintha Daisy BS | Lavudiya Ramesh Babu | Ambigalla Ebenezer Paul | Murugan Sevanan | Rajiv Periakaruppan
Source: Journal of Cluster Science (article, 2023-12-08)
Field: Materials Science — Materials Chemistry

Nanozymes as Catalytic Marvels for Biomedical and Environmental Concerns: A Chemical Engineering Approach Nanotechnology ; Biochemical engineering ; Computer science ; Chemistry ; Materials science ; Engineering Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoparticles: synthesis and applications
Authors: Seweryn Pycka | Kamil Roman
Source: Materials (article, 2023-08-22)
Field: Materials Science — Biomaterials

Comparison of Wood-Based Biocomposites with Polylactic Acid (PLA) Density Profiles by Desaturation and X-ray Spectrum Methods Wood-plastic composites (WPCs) represent composite materials that employ shredded wood combined with a thermoplastic substance, such as polylactic acid (PLA), to establish structural cohesion within the product profile. This amalgamation of materials results in a robust structure designed to fulfill specialized roles under the influence of pressure and temperature. Given the nature of the constituent materials, the resultant product can be classified as a biocomposite. The creation of such biocomposites entails a rigorous process necessitating the fine-tuning of specific parameters and suitable technologies. The foundational materials employed in this process must be both natural and biodegradable. However, it is noteworthy that natural components like fibers exhibit anisotropic behavior, wherein their mechanical attributes are contingent on the direction of the applied force. Consequently, predicting their performance during biocomposite production proves challenging. The principal objective of this study was to conduct a comparative analysis of wood-based composites incorporating PLA thermoplastic binding agents. The intention was to discern variations in density profiles arising from distinct measurement methodologies. Two measurement methods were used for the measurement: X-ray and spectrum desaturation. Additionally, the study sought to investigate the impact of introducing PLA additives at 25% and 50% concentrations on the fabrication of WPC from wood chips. The properties of these composites were assessed by considering the inherent traits of the composite materials. Polylactic acid ; Materials science ; Composite material ; Polymer chemistry ; Polymer biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites ; Additive Manufacturing and 3D Printing Technologies
Authors: Daniel T. Yimam | Majid Ahmadi | Bart J. Kooi
Source: Materials Today Nano (article, 2023-06-15)
Field: Materials Science — Materials Chemistry

Van der Waals epitaxy of pulsed laser deposited antimony thin films on lattice-matched and amorphous substrates Monatomic antimony thin films have recently attracted attention for applications in phase change memory, nanophotonics, and 2D materials. Although some promising results have been reported, the true potential of Sb thin films is still hindered by the scalability issue and the lack of reliable bottom-up production. Here we demonstrate the growth of Sb thin films on a lattice-matching and amorphous substrates using pulsed laser deposition (PLD). C-axis out-of-plane textured Sb thin films were successfully deposited on Sb2Te3 and SiO2/Si3N4 substrates. In the case of growth on Sb2Te3, we show that an intermediate phase is formed at the Sb2Te3-Sb interface playing a crucial role in forming a solid coupling and thus maintaining epitaxy leading to the production of high-quality Sb thin films. A 3 - 4 nm amorphous Sb seed layer was used to induce texture and suitable surface termination for the growth of Sb thin films on amorphous substrates. The deposition parameters were fine-tuned, and the growth was monitored in situ by a Reflective High Energy Electron Diffraction (RHEED). Scanning/Transmission Electron Microscopy (S/TEM) unveiled the local structure of produced films showing the formation of ꞵ-phase Sb thin films. Our results demonstrate the feasibility to produce very smooth high-quality antimony thin films with uniform coverage, from few layers to large thicknesses, using pulsed laser deposition. We believe the results of our work on scalable and controllable Sb growth have the potential to open up research on phase-change materials and optoelectronics research. Thin film ; Materials science ; Amorphous solid ; Pulsed laser deposition ; Optoelectronics ; Epitaxy ; Electron diffraction ; Antimony ; Nanotechnology ; Optics ; Diffraction ; Layer (electronics) ; Crystallography ; Chemistry ; Metallurgy Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; 2D Materials and Applications
Authors: Huan Liang | Xueting Wang | Wan‐Yi Ge | Rui Zhang | Jie Liu | Liang‐Liang Chen | Xiaoli Xi | Weihong Guo | Da‐Chuan Yin
Source: ACS Applied Materials & Interfaces (article, 2023-10-19)
Field: Materials Science — Biomaterials

<i>Andrias Davidianus</i> Mucus-Based Bioadhesive with Enhanced Adhesion and Wound Healing Properties The skin secretion of <i>Andrias davidianus</i> (SSAD) is a novel biological adhesive raw material under development. This material exhibits robust adhesion while maintaining the flexibility of the wound. It also has the potential for large-scale production, making it promising for practical application explore. Hence, in-depth research on methods to fine-tune SSAD properties is of great importance to promote its practical applications. Herein, we aim to enhance the adhesive and healing properties of SSAD by incorporating functional components. To achieve this goal, we selected 3,4-dihydroxy-l-phenylalanine and vaccarin as the functional components and mixed them with SSAD, resulting in a new bioadhesive, namely, a formulation termed "enhanced SSAD" (ESSAD). We found that the ESSAD exhibited superior adhesive properties, and its adhesive strength was improved compared with the SSAD. Moreover, ESSAD demonstrated a remarkable ability to promote wound healing. This study presents an SSAD-based bioadhesive formulation with enhanced properties, affirming the feasibility of developing SSAD-based adhesive materials with excellent performance and providing new evidence for the application of SSAD. This study also aims to show that SSAD can be mixed with other substances, and addition of effective components to SSAD can be studied to further adjust or improve its performance. Bioadhesive ; Chemistry ; Adhesion ; Adhesive ; Polymer ; Organic chemistry Silk-based biomaterials and applications ; Wound Healing and Treatments ; Antimicrobial agents and applications
Authors: Gihyun Lee | Haejin Kwon | Sujeong Lee | Moonhyun Oh
Source: Small Methods (article, 2023-02-19)
Field: Chemistry — Inorganic Chemistry

Structural Compromise Between Conflicted Spatial‐Arrangements of Two Linkers in Metal–Organic Frameworks The structural control of metal-organic frameworks (MOFs) is essential for the development of superlative MOFs because the structural features of MOFs and their components play a critical role in determining their properties, and ultimately, their applications. The best components to endow the desired properties for MOFs are available via the appropriate choice from many existing chemicals or synthesizing new ones. However, to date, considerably less information exists regarding fine-tuning the MOF structures. Herein, a strategy for tuning MOF structures by merging two MOF structures into a single MOF, is demonstrated. Depending on the incorporated amounts and relative contributions of the two coexisting organic linkers, benzene-1,4-dicarboxylate (BDC<sup>2-</sup> ) and naphthalene-1,4-dicarboxylate (NDC<sup>2-</sup> ), which have conflicting spatial-arrangement preferences within an MOF structure, MOFs are rationally designed to have a Kagomé or rhombic lattice. In particular, MOFs with rhombic lattices are constructed to have specific lattice angles by compromising the optimal structural arrangements between the two mixed linkers. The relative contributions of the two linkers during MOF construction determine the final MOF structures, and the competitive influence between BDC<sup>2-</sup> and NDC<sup>2-</sup> is effectively regulated to produce specific MOF structures with controlled lattices. Compromise ; Metal-organic framework ; Materials science ; Business ; Nanotechnology ; Chemistry ; Political science ; Organic chemistry ; Law Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Machine Learning in Materials Science
Authors: Шуай Ли | Yanwei Li | Yiqiu Tan | Jilu Li | Di Wang | Dongdong Yuan | Jianli Zhang
Source: Sustainability (article, 2023-11-12)
Field: Materials Science — Surfaces, Coatings and Films

A Sustainable Superhydrophobic and Photothermal Coatings for Anti-Icing Application on Concrete with a Simple Method for CNTs/SiO2 Modification Ice formation on concrete surfaces significantly challenges productivity, economic growth, and safety in diverse industrial sectors. Superhydrophobic coatings represent an effective solution to delay ice formation, although their functionality deteriorates under repeated freeze–thaw cycles. To address this issue, carbon nanotubes (CNTs) are frequently employed due to their exceptional photothermal conversion and mechanical properties, which contribute to extending the sustainability of the superhydrophobic coatings. However, the chemical inertness of CNTs often necessitates complex reactions to modify their functionalization. In this study, we have invented a simple method involving the sequential growth of silica on the surface of CNTs and the hydrophobic modification of the silica surface to enhance CNT functionality. These CNTs/SiO2 functionalized nanoparticles were then incorporated into an epoxy resin using a simple spray technique, resulting in a superhydrophobic and photothermal coating on concrete. To fine-tune the coating’s properties, we explored the effects of varying the doping levels of the nanoparticles on the surface morphology, roughness, and wettability of the CNT/SiO2-EP coatings. The optimal level of hydrophobicity was achieved by doping the coatings with 300 mg of functionalized nanoparticles, yielding an impressive contact angle of 159.6°. The integration of functionalized nanoparticles into the epoxy matrix not only enhances hydrophobicity but also improves mechanical robustness and abrasion resistance by creating multiscale surface roughness. Additionally, the coating exhibits outstanding chemical stability even under extreme conditions. One of the most significant advantages of these coatings is their ability to extend the ice nucleation time significantly. This effect is primarily attributed to the superior superhydrophobicity of the nanoparticles and the remarkable photothermal conversion capability of the CNTs. Upon exposure to Xenon lamp radiation, the ice droplets rapidly melt, underscoring the impressive performance of these coatings in preventing ice formation. Materials science ; Surface modification ; Carbon nanotube ; Wetting ; Coating ; Photothermal therapy ; Epoxy ; Composite material ; Surface roughness ; Nanoparticle ; Nanotechnology ; Contact angle ; Abrasion (mechanical) ; Photothermal effect ; Superhydrophobic coating ; Chemical engineering Surface Modification and Superhydrophobicity ; Icing and De-icing Technologies ; Smart Materials for Construction