jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiao‐Jing Xie | Qi‐Yun Cao | Zhihao Zhang | Min‐Yi Zhou | Heng Zeng | Weigang Lu | Dan Li
Source: Chem & Bio Engineering (article, 2024-02-15)
Field: Chemistry — Inorganic Chemistry

Gate-Opening Effect in a Flexible Metal–Organic Framework for Sieving Acetylene Adsorptive separation employing porous materials is one of the most promising alternative technologies for C<sub>2</sub>H<sub>2</sub> purification due to its energy-efficient and environmentally friendly advantages. Herein, we present the design and synthesis of a dicopper-paddle-wheel-based metal-organic framework (termed JNU-5-Me) with a carboxylate-azolate organic linker. The use of such a linker results in the axial positions of the dicopper paddle wheels being occupied by azolates, and therefore, a much-improved chemical stability of the framework structure. JNU-5-Me shows negligible adsorption of C<sub>2</sub>H<sub>4</sub>, C<sub>2</sub>H<sub>6</sub>, and CO<sub>2</sub> at 1.0 bar and 298 K, while a gate-opening effect for C<sub>2</sub>H<sub>2</sub> and a large C<sub>2</sub>H<sub>2</sub> adsorption (4.7 mmol g<sup>-1</sup>) at 1.0 bar and 298 K. Dynamic breakthrough studies on JNU-5-Me demonstrate its excellent C<sub>2</sub>H<sub>2</sub> separation performance from C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub> (50/50, v/v) and C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub>/C<sub>2</sub>H<sub>4</sub>/C<sub>2</sub>H<sub>6</sub> (70/10/10/10, v/v/v/v) mixtures. Additionally, <i>in-situ</i> infrared spectroscopy and Grand canonical Monte Carlo (GCMC) simulation reveal that the carboxylate oxygens and methyl groups on the framework are involved in the strong binding of C<sub>2</sub>H<sub>2</sub>, which may be attributed to the gate-opening effect of JNU-5-Me. Acetylene ; Metal ; Metal-organic framework ; Materials science ; Environmental science ; Nanotechnology ; Chemistry ; Organic chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Advancements in Battery Materials
Authors: Sumalata Sonavane | Sameer Hassan | Urmimala Chatterjee | Lucile Solér | Lena Holm | Annelie Mollbrink | Gabriele Greco | Noah Fereydouni | Olga Vinnere Pettersson | Ignas Bunikis | Allison Churcher | Henrik Lantz | Jan Johansson | Johan Reimegård | Anna Rising
Source: Science Advances (article, 2024-08-14)
Field: Materials Science — Biomaterials

Origin, structure, and composition of the spider major ampullate silk fiber revealed by genomics, proteomics, and single-cell and spatial transcriptomics Spiders produce nature's toughest fiber using renewable components at ambient temperatures and with water as solvent, making it highly interesting to replicate for the materials industry. Despite this, much remains to be understood about the bioprocessing and composition of spider silk fibers. Here, we identify 18 proteins that make up the spiders' strongest silk type, the major ampullate fiber. Single-cell RNA sequencing and spatial transcriptomics revealed that the secretory epithelium of the gland harbors six cell types. These cell types are confined to three distinct glandular zones that produce specific combinations of silk proteins. Image analysis of histological sections showed that the secretions from the three zones do not mix, and proteomics analysis revealed that these secretions form layers in the final fiber. Using a multi-omics approach, we provide substantial advancements in the understanding of the structure and function of the major ampullate silk gland as well as of the architecture and composition of the fiber it produces. SILK ; Proteomics ; Spider silk ; Spider ; Biology ; Fiber ; Transcriptome ; Computational biology ; Composition (language) ; Cell biology ; Chemistry ; Gene ; Computer science ; Ecology ; Biochemistry ; Gene expression Silk-based biomaterials and applications ; Antimicrobial Peptides and Activities ; Invertebrate Immune Response Mechanisms
Authors: Mehak | Gurleen Singh | Riddima Singh | Gurjaspreet Singh | Jigmat Stanzin | Harminder Singh | Gurpreet Kaur | Jandeep Singh
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Clicking in harmony: exploring the bio-orthogonal overlap in click chemistry In the quest to scrutinize and modify biological systems, the global research community has continued to explore bio-orthogonal click reactions, a set of reactions exclusively targeting non-native molecules within biological systems. These methodologies have brought about a paradigm shift, demonstrating the feasibility of artificial chemical reactions occurring on cellular surfaces, in the cell cytosol, or within the body - an accomplishment challenging to achieve with the majority of conventional chemical reactions. This review delves into the principles of bio-orthogonal click chemistry, contrasting metal-catalyzed and metal-free reactions of bio-orthogonal nature. It comprehensively explores mechanistic details and applications, highlighting the versatility and potential of this methodology in diverse scientific contexts, from cell labelling to biosensing and polymer synthesis. Researchers globally continue to advance this powerful tool for precise and selective manipulation of biomolecules in complex biological systems. Click chemistry ; Biomolecule ; Computer science ; Nanotechnology ; Chemistry ; Combinatorial chemistry ; Biochemical engineering ; Materials science ; Engineering Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Monoclonal and Polyclonal Antibodies Research
Authors: Hadeer M. Bedair | Mahmoud Hamed | Fotouh R. Mansour
Source: Applied Microbiology and Biotechnology (review, 2024-11-14)
Field: Materials Science — Materials Chemistry

New emerging materials with potential antibacterial activities The increasing prevalence of multidrug-resistant pathogens is a critical public health issue, necessitating the development of alternative antibacterial agents. Examples of these pathogens are methicillin-resistant Staphylococcus aureus (MRSA) and the emergence of "pan-resistant" Gram-negative strains, such as Pseudomonas aeruginosa and Acinetobacter baumannii, which occurred more recently. This review examines various emerging materials with significant antibacterial activities. Among these are nanomaterials such as quantum dots, carbon quantum dots, metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and layered double hydroxides, all of which demonstrate excellent antibacterial properties. Interestingly, including antibacterial agents within the structure of these materials can help avoid bacterial resistance and improve the long-term efficacy of the materials. Additionally, the antibacterial potential of liquid solvents, including ionic liquids and both deep eutectic solvents and natural deep eutectic solvents, is explored. The review discusses the synthesis methods, advantages, and antibacterial efficacy of these new materials. By providing a comprehensive overview of these innovative materials, this review aims to contribute to the ongoing search for effective solutions to combat antibiotic resistance. Key studies demonstrating antibacterial effects against pathogens like Escherichia coli, Staphylococcus aureus, and multidrug-resistant strains are summarized. MOFs have exhibited antibacterial properties through controlled ion release and surface interactions. COFs have enhanced the efficacy of encapsulated antibiotics and displayed intrinsic antibacterial activity. Other nanomaterials, such as quantum dots, have generated reactive oxygen species, leading to microbial inactivation. This review aims to provide insights into these new classes of antibacterial materials and highlight them for addressing the global crisis of antibiotic resistance. KEY POINTS: • Nanomaterials show strong antibacterial effects against drug-resistant bacteria • Emerging solvents like ionic liquids offer novel solutions for bacterial resistance • MOFs and COFs enhance antibiotic efficacy, showing promise in combating resistance. Antibacterial activity ; Acinetobacter baumannii ; Nanotechnology ; Chemistry ; Pseudomonas aeruginosa ; Materials science ; Biology ; Bacteria Carbon and Quantum Dots Applications ; Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques
Authors: Carmen Atienza | Luis Sánchez
Source: Chemistry - A European Journal (article, 2024-03-25)
Field: Materials Science — Biomaterials

Increasing Dimensionality in Self‐Assembly: Toward Two‐Dimensional Supramolecular Polymers Different approaches to achieve 2D supramolecular polymers, as an alternative to the covalent bottom-up approaches reported for the preparation of 2D materials, are reviewed. The significance of the operation of weak non-covalent forces to induce a lateral growth of a number of self-assembling units is collected. The examples of both thermodynamically and kinetically controlled formation of 2D supramolecular polymers showed in this review demonstrate the utility of this strategy to achieve new 2D materials with biased morphologies (nanosheets, scrolls, porous surfaces) and showing elegant applications like chiral recognition, enantioselective uptake or asymmetric organic transformations. Furthermore, elaborated techniques like seeded or living supramolecular polymerizations have been demonstrated to give rise to complex 2D nanostructures. Supramolecular chemistry ; Supramolecular polymers ; Polymer ; Enantioselective synthesis ; Covalent bond ; Nanotechnology ; Materials science ; Curse of dimensionality ; Self-assembly ; Nanostructure ; Chemistry ; Molecule ; Computer science ; Catalysis ; Organic chemistry Supramolecular Self-Assembly in Materials ; Covalent Organic Framework Applications ; Polydiacetylene-based materials and applications
Authors: Yejin Kwon | Je‐Yeon Jung | Won Bo Lee | Joon Hak Oh
Source: Advanced Science (article, 2024-02-04)
Field: Chemistry — Organic Chemistry

Axially Chiral Organic Semiconductors for Visible‐Blind UV‐Selective Circularly Polarized Light Detection Technologies that detect circularly polarized light (CPL), particularly in the UV region, have significant potential for various applications, including bioimaging and optical communication. However, a major challenge in directly sensing CPL arises from the conflicting requirements of planar structures for efficient charge transport and distorted structures for effective interaction with CPL. Here, a novel design of an axially chiral n-type organic semiconductor is presented to surmount the challenge, in which a binaphthyl group results in a high dissymmetry factor at the molecular level, while maintaining excellent electron-transporting characteristics through the naphthalene diimide group. Experimental and computational methods reveal different stacking behaviors in homochiral and heterochiral assemblies, yielding different structures: Nanowires and nanoparticles, respectively. Especially, the homochiral assemblies exhibit effective π-π stacking between naphthalene diimides despite axial chirality. Thus, phototransistors fabricated using enantiomers exhibit a high maximum electron mobility of 0.22 cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup> and a detectivity of 3.9 × 10<sup>12</sup> Jones, alongside the CPL distinguishing ability with a dissymmetry factor of responsivity of 0.05. Furthermore, the material possesses a wide bandgap, contributing to its excellent visible-blind UV-selective detection. These findings highlight the new strategy for compact CPL detectors, coupled with the demonstration of less-explored n-type and UV region phototransistors. Stacking ; Materials science ; Chirality (physics) ; Optoelectronics ; Axial symmetry ; Semiconductor ; Chemistry ; Physics ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Perovskite Materials and Applications ; Luminescence and Fluorescent Materials
Authors: Ziyong Li | Xiaoxie Ma | Jinzhao Song | Qilian Wang | Yongliang Feng | Hannah Ji-Jia Liu | Pei Zhang | Hai Guo | Jun Yin
Source: Chemical Science (article, 2024-12-17)
Field: Materials Science — Materials Chemistry

570 nm/770 nm light-excited deep-red fluorescence switch based on dithienylethene derived from BF <sub>2</sub> -curcuminoid Developing dithienylethene (DTE)-based fluorescence switches triggered by biocompatible visible light has always been a long-term goal in view of their potential in numerous biological scenarios. However, their practical availability is severely limited by the short visible light (generally less than 500 nm) required for photocyclization, their inability to achieve red or near-infrared emission, and their short fluorescence lifetimes. Herein, we present a novel DTE derivative featuring a dimethylamine-functionalized BF<sub>2</sub>-curcuminoid moiety (NBDC) by using an "acceptor synergistic conjugation system" strategy. The dimethylamine group not only enables a red shift in the absorption and emission wavelengths of the open isomer but also endows NBDC with unique acid/base-gated photochromism. As expected, as-prepared NBDC presents 570 nm/770 nm light-driven photochromic properties, red-emissive fluorescence, and thermally activated delayed fluorescence (TADF) switching in toluene. To our knowledge, this represents the first instance of a yellow-green- and NIR light-controlled red fluorescence DTE switch with the longer fluorescence lifetime. Specifically, NBDC, which shows weak photochromic activity in CHCl<sub>3</sub>, demonstrates enhanced photochromic performance when gated by TFA/TEA. Ultimately, this non-toxic deep-red fluorescence switch has been successfully applied for photoswitchable imaging <i>in vivo</i> of living cells and zebrafish, further proving its versatility in life sciences. Curcuminoid ; Fluorescence ; Photochemistry ; Excited state ; Chemistry ; Curcumin ; Physics ; Optics ; Biochemistry Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research
Authors: Jiahao Xie | Yansong Zhou | Muhammad Faizan | Zewei Li | Tianshu Li | Yuhao Fu | Xinjiang Wang | Lijun Zhang
Source: Nature Computational Science (article, 2024-05-23)
Field: Materials Science — Materials Chemistry

Designing semiconductor materials and devices in the post-Moore era by tackling computational challenges with data-driven strategies Computer science ; Data science ; Management science ; Nanotechnology ; Systems engineering ; Engineering physics ; Engineering ; Materials science Machine Learning in Materials Science ; Ferroelectric and Negative Capacitance Devices ; Advancements in Semiconductor Devices and Circuit Design
Authors: Elizabeth Yuriev | Donald J. Wink | Thomas A. Holme
Source: Journal of Chemical Education (article, 2024-08-13)
Field: Chemistry — Physical and Theoretical Chemistry

The Dawn of Generative Artificial Intelligence in Chemistry Education The emergence of generative artificial intelligence has precipitated a wide range of predictions for its impact on science and the teaching and learning of science. Chemists and chemistry educators have been exploring the possibilities of this new technology, essentially as soon as it was broadly released for use. Because this technology is rapidly developing, the insights that can be gained from the work of early adopters and investigators can play a particularly important role in shaping the future of how chemistry education adapts to, and perhaps embraces, this new technology. This Special Issue provides a snapshot at this relatively early moment in the evolution of this technology for use in teaching and learning chemistry. The interplay between technology development and implementation in the classroom will always be important, but seldom more so than in the early stages of work. The set of articles presented in this Special Issue (https://pubs.acs.org/page/jceda8/vi/genai2024) shows a robust range of options for use, and potentially for misuse, and can help guide those interested in finding ways to enhance the emerging learning opportunities afforded by this new tool. Generative grammar ; Computer science ; Science education ; Chemistry ; Set (abstract data type) ; Engineering ethics ; Nanotechnology ; Artificial intelligence ; Mathematics education ; Engineering ; Psychology ; Materials science Various Chemistry Research Topics ; Innovative Teaching Methods ; Educational Strategies and Epistemologies
Authors: Chaoqun Li | Weijie Yang | Hao Liu | Xin‐Yuan Liu | Xiujing Xing | Zhengyang Gao | Shuai Dong | Hao Li
Source: Angewandte Chemie International Edition (article, 2024-04-26)
Field: Materials Science — Materials Chemistry

Picturing the Gap Between the Performance and US‐DOE's Hydrogen Storage Target: A Data‐Driven Model for MgH<sub>2</sub> Dehydrogenation Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Transition state search and kinetics calculations are essential to understanding and designing high-performance solid-state hydrogen storage materials by filling in the knowledge gap that current experimental techniques cannot measure. However, the ab initio analysis of these processes is computationally expensive and time-consuming. Searching for descriptors to accurately predict the energy barrier is urgently needed, to accelerate the prediction of hydrogen storage material properties and identify the opportunities and challenges in this field. Herein, we develop a data-driven model to describe and predict the dehydrogenation barriers of a typical solid-state hydrogen storage material, magnesium hydride (MgH<sub>2</sub>), based on the combination of the crystal Hamilton population orbital of Mg-H bond and the distance between atomic hydrogen. By deriving the distance energy ratio, this model elucidates the key chemistry of the reaction kinetics. All the parameters in this model can be directly calculated with significantly less computational cost than conventional transition state search, so that the dehydrogenation performance of hydrogen storage materials can be predicted efficiently. Finally, we found that this model leads to excellent agreement with typical experimental measurements reported to date and provides clear design guidelines on how to propel the performance of MgH<sub>2</sub> closer to the target set by the United States Department of Energy (US-DOE). Dehydrogenation ; Hydrogen storage ; Hydride ; Magnesium hydride ; Hydrogen ; Solid-state ; Materials science ; Hydrogen fuel ; Solid hydrogen ; Process engineering ; Computer science ; Nanotechnology ; Chemistry ; Physical chemistry ; Engineering ; Catalysis ; Organic chemistry Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Ammonia Synthesis and Nitrogen Reduction
Authors: Xiangrui Guo | Pinghou Sheng | Jingwan Hu | Ji Liu | Shilong Wang | Qian Ma | Zhong‐Zhen Yu | Yun Ding
Source: ACS Applied Materials & Interfaces (article, 2024-03-29)
Field: Materials Science — Polymers and Plastics

Multistimuli-Responsive Shape-Memory Composites with a Water-Assisted Self-Healing Function Based on Sodium Carboxymethyl Cellulose/Poly(vinyl alcohol)/MXene Recent advancements in artificial intelligence have propelled the development of shape-memory polymers (SMPs) with sophisticated, environment-sensitive capabilities. Despite the progress, most of the existing SMPs are limited to responding to a single stimulus and show poor functionality, which has severely hindered their future applications. Herein, we report a high-performance multistimuli-responsive shape-memory and self-healing composite film fabricated by embedding MXene nanosheets into a conventional shape-memory sodium carboxymethyl cellulose (CMC) and poly(vinyl alcohol) (PVA) matrix. The incorporation of photothermal MXene nanosheets not only enhances the composite films' mechanical strength but also provides efficient solar-thermal conversion and robust light-actuated shape-memory properties. The resultant composite films exhibit an exceptional shape-memory response to various stimuli including heat, light, and water. Meanwhile, the interfacial interactions can be modulated by adjusting the MXene content, thereby enabling precise manipulation of the shape-memory performance. Moreover, thanks to the intrinsic hydrophilicity of the components and the unique physically cross-linked network, the composite films also demonstrate an effective water-assisted self-healing capability with an impressive healing efficiency of 85.7%. This work offers insights into the development of multifunctional, multistimuli-responsive shape-memory composites, opening up new possibilities for future applications in smart technologies. Materials science ; Shape-memory alloy ; Vinyl alcohol ; Carboxymethyl cellulose ; Composite number ; Self-healing ; Shape-memory polymer ; Composite material ; Smart material ; Polyvinyl alcohol ; Sodium alginate ; Nanotechnology ; Polymer ; Sodium Polymer composites and self-healing ; Advanced Sensor and Energy Harvesting Materials ; Advanced Materials and Mechanics
Authors: Jin‐Hyeok Park | Jin-Ho Park | Feng Tang | Young‐Gi Song | Young Gyu Jeong
Source: ACS Applied Materials & Interfaces (article, 2024-07-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electromagnetic Interference Shielding and Joule Heating Properties of Flexible, Lightweight, and Hydrophobic MXene/Nickel-Coated Polyester Fabrics Manufactured by Dip-Dry Coating and Electroless Plating High-performance electromagnetic interference (EMI) shielding materials with high flexibility, low density, and hydrophobic surface are crucial for modern integrated electronics and telecommunication systems in advanced industries like aerospace, military, artificial intelligence, and wearable electronics. In this study, we present flexible and hydrophobic MXene/Ni-coated polyester (PET) fabrics featuring a double-layered structure, fabricated via a facile and scalable dip-dry coating process followed by electroless nickel plating. Increasing the dip-dry coating iterations up to 10 cycles boosts the MXene loading content (∼31 wt %) and electrical conductivity (∼86 S/cm) of MXene-coated PET fabrics, while maintaining constant porosity (∼95%). The addition of a Ni layer enhances hydrophobicity, achieving a high water contact angle of ∼114° compared to only MXene-coated PET fabrics (∼49°). Furthermore, the 30 μm thick MXene/Ni-coated PET fabric demonstrates superior electrical conductivity (∼113.8 S/cm) and EMI shielding effectiveness (∼35.7 dB at 8-12 GHz) compared to only MXene- or Ni-coated PET fabrics. The EMI shielding performance of the MXene/Ni-coated PET fabric remains more stable in an air environment than only MXene-coated fabrics due to the outer Ni layer with excellent hydrophobicity and oxidation stability. Additionally, the MXene/Ni-coated PET fabric exhibits impressive Joule heating performance, swiftly converting electrical energy into heat and reaching high steady-state temperatures (32-92 °C) at low applied voltages (0.5-1.5 V). Materials science ; Composite material ; Coating ; Electromagnetic shielding ; Polyester ; Plating (geology) ; Layer (electronics) ; Joule heating ; Flexible electronics ; Optoelectronics Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis