jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Liming Sun | Mengnan Liu | Zhipeng Wang | Chuqiao Wang | Fuqiang Luo
Source: Agriculture (article, 2023-09-30)
Field: Chemistry — Analytical Chemistry

Research on Load Spectrum Reconstruction Method of Exhaust System Mounting Bracket of a Hybrid Tractor Based on MOPSO-Wavelet Decomposition Technique To overcome the limitations of the hybrid tractor bumping tests, which include extended cycle times, high costs, and impracticality for single-part reliability verification, this study focuses on the exhaust system mounting bracket of a hybrid tractor. A novel approach that combines multi-objective particle swarm optimization (MOPSO) and wavelet decomposition algorithms was employed to enhance the reconstruction of shock vibration signals. This approach aims to enable the efficient acquisition of input signals for subsequent shaker table testing. The methodology involves a systematic evaluation of the spectral correlation between the original signal and the reconstructed signal at the stent’s response position, along with signal compression time. These parameters collectively constitute the objective function. The multi-objective particle swarm optimization algorithm is then deployed to explore a range of crucial parameters, including wavelet basic functions, the number of wavelet decomposition layers, and the selection of wavelet components. This exhaustive exploration identifies an optimized signal reconstruction method that accurately represents shock vibration loads. Upon rigorous screening based on our defined objectives, the optimal solution vector was determined, which includes the utilization of the dB10 wavelet basic function, employing a 12-layer wavelet decomposition, and selecting wavelet components a12 and d3~d11. This specific configuration enables the retention of 95% of the damage coefficients while significantly compressing the test time to just 46% of the original signal duration. The implications of our findings are substantial as the reconstructed signal obtained through our optimized approach can be readily applied to shaker excitation. This innovation results in a notable reduction in test cycle time and associated costs, making it particularly valuable for engineering applications, especially in tractor design and testing. Wavelet ; Particle swarm optimization ; Computer science ; SIGNAL (programming language) ; Vibration ; Algorithm ; Acoustics ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Machine Fault Diagnosis Techniques ; Engineering Diagnostics and Reliability
Authors: Yuanyuan Shang | Zhifeng Lei | Ebert Alvares | Sebastiano Garroni | Ting Chen | R. Dore | Mauro Rustici | Stefano Enzo | Alexander Schökel | Yunzhu Shi | Paul Jerabek | Zhaoping Lü | Thomas Klassen | Claudio Pistidda
Source: Materials Today (article, 2023-07-01)
Field: Materials Science — Materials Chemistry

Ultra-lightweight compositionally complex alloys with large ambient-temperature hydrogen storage capacity Hydrogen storage ; Alloy ; Materials science ; Hydrogen ; Diffusion ; Metallurgy ; Thermodynamics ; Chemistry ; Physics Hydrogen Storage and Materials ; Catalysis and Hydrodesulfurization Studies ; Electrocatalysts for Energy Conversion
Authors: Jan Stanislaw Nowak | Daniel E. Otzen
Source: BBA Advances (article, 2023-11-27)
Field: Materials Science — Materials Chemistry

Helping proteins come in from the cold: 5 burning questions about cold-active enzymes Enzymes from psychrophilic (cold-loving) organisms have attracted considerable interest over the past decades for their potential in various low-temperature industrial processes. However, we still lack large-scale commercialization of their activities. Here, we review their properties, limitations and potential. Our review is structured around answers to 5 central questions: 1. How do cold-active enzymes achieve high catalytic rates at low temperatures? 2. How is protein flexibility connected to cold-activity? 3. What are the sequence-based and structural determinants for cold-activity? 4. How does the thermodynamic stability of psychrophilic enzymes reflect their cold-active capabilities? 5. How do we effectively identify novel cold-active enzymes, and can we apply them in an industrial context? We conclude that emerging screening technologies combined with big-data handling and analysis make it reasonable to expect a bright future for our understanding and exploitation of cold-active enzymes. Enzyme ; Chemistry ; Biochemistry Enzyme Structure and Function ; Cancer Research and Treatments ; Photosynthetic Processes and Mechanisms
Authors: Carme Masdeu | Jesús M. de los Santos | Francisco Palácios | Concepción Alonso
Source: Topics in Current Chemistry (review, 2023-05-30)
Field: Chemistry — Organic Chemistry

The Intramolecular Povarov Tool in the Construction of Fused Nitrogen-Containing Heterocycles Nitrogen heterocycles are part of the structure of natural products and agents with important biological activity, such as antiviral, antibiotic, and antitumor drugs. For this reason, heterocyclic compounds are one of today's most desirable synthetic targets and the Povarov reaction is a powerful synthetic tool for the construction of highly functionalized heterocyclic systems. This process involves an aromatic amine, a carbonyl compound, and an olefin or acetylene to give rise to the formation of a nitrogen-containing heterocycle. This review illustrates advances in the synthetic aspects of the intramolecular Povarov reaction for the construction of intricate nitrogen-containing polyheterocyclic compounds. This original review presents research done in this field, with references to important works by internationally relevant research groups on this current topic, covering the literature from 1992 to 2022. The intramolecular Povarov reactions are described here according to the key processes involved, using different combinations of aromatic or heteroaromatic amines, and aliphatic, aromatic, or heteroaromatic aldehydes. Some catalytic reactions promoted by transition metals are detailed, as well as the oxidative Povarov reaction and some asymmetric intramolecular Povarov processes. Chemistry ; Intramolecular force ; Nitrogen ; Combinatorial chemistry ; Organic chemistry ; Stereochemistry Multicomponent Synthesis of Heterocycles ; Chemical Synthesis and Analysis ; Chemical Synthesis and Reactions
Authors: Marco T. Passia | Niklas Bormann | Jas S. Ward | Kari Rissanen | Carsten Bolm
Source: Angewandte Chemie International Edition (article, 2023-05-04)
Field: Chemistry — Organic Chemistry

Synthesis of <i>N</i>‐Monosubstituted Sulfondiimines by Metal‐free Iminations of Sulfilimium Salts Sulfondiimines are marginalized entities among nitrogen-containing organosulfur compounds, despite offering promising properties for applications in various fields including medicinal and agrochemical. Herein, we present a metal-free and rapid synthetic procedure for the synthesis of N-monosubstituted sulfondiimines that overcomes current limitations in their synthetic accessibility. Particularly, S,S-dialkyl substrates, which are commonly difficult to convert by existing methods, react well with a combination of iodine, 1,8-diazabicyclo[5.4.0]undec-7-en (DBU), and iminoiodinanes (PhINR) in acetonitrile (MeCN) to furnish the corresponding sulfondiimines in yields up to 85 % (25 examples). Valuable "free" NH-N'H-sulfondiimines can then be accessed by N-deprotection under mild reaction conditions. Several experimental observations suggest a mechanistic pathway diverging from the common radical-based iodine/iminoiodinane mechanism. Based on the experimental results in combination with data obtained by <sup>1</sup> H NMR spectroscopy, ESI mass spectrometry, and crystallographic analysis we propose a direct amination from PhINNs and a reaction path via a cationic iodonitrene. Chemistry ; Medicinal chemistry Synthesis and Catalytic Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods
Authors: László Jicsinszky | Fabio Bucciol | Salah Chaji | Giancarlo Cravotto
Source: Molecules (article, 2023-12-10)
Field: Materials Science — Materials Chemistry

Mechanochemical Degradation of Biopolymers Mechanochemical treatment of various organic molecules is an emerging technology of green processes in biofuel, fine chemicals, or food production. Many biopolymers are involved in isolating, derivating, or modifying molecules of natural origin. Mechanochemistry provides a powerful tool to achieve these goals, but the unintentional modification of biopolymers by mechanochemical manipulation is not always obvious or even detectable. Although modeling molecular changes caused by mechanical stresses in cavitation and grinding processes is feasible in small model compounds, simulation of extrusion processes primarily relies on phenomenological approaches that allow only tool- and material-specific conclusions. The development of analytical and computational techniques allows for the inline and real-time control of parameters in various mechanochemical processes. Using artificial intelligence to analyze process parameters and product characteristics can significantly improve production optimization. We aim to review the processes and consequences of possible chemical, physicochemical, and structural changes. Mechanochemistry ; Biochemical engineering ; Process engineering ; Process (computing) ; Extrusion ; Nanotechnology ; Degradation (telecommunications) ; Materials science ; Grinding ; Computer science ; Biological system ; Mechanical engineering ; Engineering Crystallization and Solubility Studies ; Minerals Flotation and Separation Techniques ; Ultrasound and Cavitation Phenomena
Authors: Dan Xiao | Mengting Zheng | Fangjuan Wu
Source: Chemical Engineering Journal (article, 2023-01-23)
Field: Chemistry — Organic Chemistry

A bio-inspired self-assembled asymmetrical supramolecular film for highly-sensitive fire warning, solvent response, and smart switching Bilayer ; Nanotechnology ; Supramolecular chemistry ; Materials science ; Substrate (aquarium) ; Chemical engineering ; Chemistry ; Organic chemistry ; Membrane ; Engineering ; Molecule Polydiacetylene-based materials and applications ; Advanced Sensor and Energy Harvesting Materials ; Polymer composites and self-healing
Authors: Mengxian Yu | Yajuan Shi | Qingzhu Jia | Qiang Wang | Zheng‐Hong Luo | Fangyou Yan | Yin‐Ning Zhou
Source: Journal of Chemical Information and Modeling (article, 2023-01-18)
Field: Materials Science — Polymers and Plastics

Ring Repeating Unit: An Upgraded Structure Representation of Linear Condensation Polymers for Property Prediction Unique structure representation of polymers plays a crucial role in developing models for polymer property prediction and polymer design by data-centric approaches. Currently, monomer and repeating unit (RU) approximations are widely used to represent polymer structures for generating feature descriptors in the modeling of quantitative structure-property relationships (QSPR). However, such conventional structure representations may not uniquely approximate heterochain polymers due to the diversity of monomer combinations and the potential multi-RUs. In this study, the so-called ring repeating unit (RRU) method that can uniquely represent polymers with a broad range of structure diversity is proposed for the first time. As a proof of concept, an RRU-based QSPR model was developed to predict the associated glass transition temperature (<i>T</i><sub>g</sub>) of polyimides (PIs) with deterministic values. Comprehensive model validations including external, internal, and <i>Y</i>-random validations were performed. Also, an RU-based QSPR model developed based on the same large database of 1321 PIs provides nonunique prediction results, which further prove the necessity of RRU-based structure representation. Promising results obtained by the application of the RRU-based model confirm that the as-developed RRU method provides an effective representation that accurately captures the sequence of repeat units and thus realizes reliable polymer property prediction by data-driven approaches. Unit (ring theory) ; Representation (politics) ; Ring (chemistry) ; Condensation ; Property (philosophy) ; Polymer ; Materials science ; Polymer chemistry ; Mathematics ; Chemistry ; Thermodynamics ; Physics ; Composite material ; Organic chemistry ; Law Synthesis and properties of polymers ; Epoxy Resin Curing Processes ; Advanced Polymer Synthesis and Characterization
Authors: Ayesha Kausar | Ishaq Ahmad | Osamah Aldaghri | Khalid Hassan Ibnaouf | M. H. Eisa
Source: Processes (article, 2023-04-11)
Field: Materials Science — Polymers and Plastics

Shape Memory Graphene Nanocomposites—Fundamentals, Properties, and Significance Shape memory nanocomposites are excellent smart materials which can switch between a variable temporary shape and their original shape upon exposure to external stimuli such as heat, light, electricity, magnetic fields, moisture, chemicals, pH, etc. Numerous nanofillers have been introduced in shape memory polymers such as carbon nanotubes, graphene, nanodiamonds, carbon nanofibers, etc. Among nanocarbons, graphene has attracted research interest for the development of shape memory polymer/graphene nanocomposites. Graphene is a unique one-atom-thick two-dimensional nanosheet of sp2-hybridized carbon atoms. Graphene has been used as an effective nanofiller in shape memory polymeric nanocomposites owing to its remarkable electrical conductivity, flexibility, strength, and heat stability. Thermoplastics as well as thermoset matrices have been used to form the shape memory nanomaterials with graphene nanofiller. In shape memory polymer/graphene nanocomposites, their shape has been fixed above the transition temperature and then transformed to the original shape through an external stimulus. The inclusion of graphene in nanocomposites can cause fast switching of their temporary shape to their original shape. Fine graphene dispersion, matrix–nanofiller interactions, and compatible interface development can lead to high-performance shape memory graphene-derived nanocomposites. Consequently, this review focuses on an important class of shape memory graphene-based nanocomposites. The fabrication, physical properties, and shape memory actuation of polymer/graphene nanocomposites are discussed. The stimuli-responsive polymer/graphene nanocomposites mostly revealed heat-, electricity-, and light-induced effects. The inclusion of graphene enhanced the physical/covalent linking, shape recovery, shape fixity, flexibility, and crystallization effects in the polymers. Furthermore, potential applications of these materials are observed in the aerospace/automobile industries, civil engineering, and biomaterials. Graphene ; Materials science ; Nanocomposite ; Shape-memory polymer ; Carbon nanotube ; Nanotechnology ; Polymer nanocomposite ; Shape-memory alloy ; Composite material ; Nanomaterials ; Polymer Polymer composites and self-healing ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Juan Deng | Yueji Cai | Jingsheng Chen | Qing Wang | Jun Lu | Xiaohong Chen | Wuxiang Zhang | Kangjie Wu | Weikang Wang | Lingfei Wei | Fu Yang | Aihua Yuan | Huan Pang | Chao Yu
Source: Angewandte Chemie International Edition (article, 2023-03-14)
Field: Materials Science — Materials Chemistry

Towards Automated Microfluidic‐based Platforms: Optimizing Hydrogenation Efficiency of Nitrobenzene through π–π Interactions in Pd Nanoparticles on Covalent Organic Frameworks Microplatform with timed automata has been leveraged for guiding the preparation of molecules, whereas the requirement of handling expertise and sophisticated instrument is inevitable in combination with heterogeneous catalysis. Here we report a microfluidic-based autolab with open structures, called Put & Play Automated Microplatform (PPAM). It shows the efficient hydrogenation performance of palladium nanoparticles on the triphenylene-based covalent organic frameworks (Pd/TP-COFs) in which the π-π interactions of TP rings in the vicinity of Pd is optimized by easy change-over of catalyst and simple tuning of reactor geometries in PPAM. Using experiment/simulation of the Pd/TP-COFs coating (PCC) and mixing (PCM) across PPAM with different channel sizes, the turnover frequencies are 60 times the commonly used batch reactor, and aniline productivity of 8.8 g h<sup>-1</sup> is achieved in 0.09 cm<sup>3</sup> . This work will raise awareness about the benefits of the catalyst-loaded microplatform in future materials performance campaigns. Triphenylene ; Nitrobenzene ; Covalent organic framework ; Catalysis ; Nanoparticle ; Aniline ; Covalent bond ; Microfluidics ; Materials science ; Coating ; Nanotechnology ; Chemical engineering ; Molecule ; Chemistry ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Al Mamun | Lilia Sabantina
Source: Polymers (review, 2023-04-15)
Field: Materials Science — Biomaterials

Electrospun Magnetic Nanofiber Mats for Magnetic Hyperthermia in Cancer Treatment Applications—Technology, Mechanism, and Materials The number of cancer patients is rapidly increasing worldwide. Among the leading causes of human death, cancer can be regarded as one of the major threats to humans. Although many new cancer treatment procedures such as chemotherapy, radiotherapy, and surgical methods are nowadays being developed and used for testing purposes, results show limited efficiency and high toxicity, even if they have the potential to damage cancer cells in the process. In contrast, magnetic hyperthermia is a field that originated from the use of magnetic nanomaterials, which, due to their magnetic properties and other characteristics, are used in many clinical trials as one of the solutions for cancer treatment. Magnetic nanomaterials can increase the temperature of nanoparticles located in tumor tissue by applying an alternating magnetic field. A very simple, inexpensive, and environmentally friendly method is the fabrication of various types of functional nanostructures by adding magnetic additives to the spinning solution in the electrospinning process, which can overcome the limitations of this challenging treatment process. Here, we review recently developed electrospun magnetic nanofiber mats and magnetic nanomaterials that support magnetic hyperthermia therapy, targeted drug delivery, diagnostic and therapeutic tools, and techniques for cancer treatment. Nanotechnology ; Materials science ; Magnetic hyperthermia ; Magnetic nanoparticles ; Electrospinning ; Nanofiber ; Nanomaterials ; Radiation therapy ; Cancer ; Cancer therapy ; Cancer treatment ; Biomedical engineering ; Nanoparticle ; Medicine ; Polymer ; Surgery ; Composite material ; Internal medicine Electrospun Nanofibers in Biomedical Applications ; Characterization and Applications of Magnetic Nanoparticles ; Electrohydrodynamics and Fluid Dynamics
Authors: Emilija Zdraveva | Višnja Gaurina Srček | Klara Kraljić | Dubravka Škevin | Igor Slivac | Marko Obranović
Source: Polymers (review, 2023-06-14)
Field: Materials Science — Biomaterials

Agro-Industrial Plant Proteins in Electrospun Materials for Biomedical Application Plant proteins are receiving a lot of attention due to their abundance in nature, customizable properties, biodegradability, biocompatibility, and bioactivity. As a result of global sustainability concerns, the availability of novel plant protein sources is rapidly growing, while the extensively studied ones are derived from byproducts of major agro-industrial crops. Owing to their beneficial properties, a significant effort is being made to investigate plant proteins’ application in biomedicine, such as making fibrous materials for wound healing, controlled drug release, and tissue regeneration. Electrospinning technology is a versatile platform for creating nanofibrous materials fabricated from biopolymers that can be modified and functionalized for various purposes. This review focuses on recent advancements and promising directions for further research of an electrospun plant protein-based system. The article highlights examples of zein, soy, and wheat proteins to illustrate their electrospinning feasibility and biomedical potential. Similar assessments with proteins from less-represented plant sources, such as canola, pea, taro, and amaranth, are also described. Electrospinning ; Biocompatibility ; Biomedicine ; Materials science ; Nanotechnology ; Biochemical engineering ; Biodegradation ; Amaranth ; Biotechnology ; Chemistry ; Polymer ; Engineering ; Biology ; Food science ; Composite material Electrospun Nanofibers in Biomedical Applications ; Silk-based biomaterials and applications ; Proteins in Food Systems
Authors: Qing Dan | Xinpeng Jiang | Run Wang | Zhifei Dai | Desheng Sun
Source: Advanced Science (review, 2023-07-03)
Field: Materials Science — Materials Chemistry

Biogenic Imaging Contrast Agents Imaging contrast agents are widely investigated in preclinical and clinical studies, among which biogenic imaging contrast agents (BICAs) are developing rapidly and playing an increasingly important role in biomedical research ranging from subcellular level to individual level. The unique properties of BICAs, including expression by cells as reporters and specific genetic modification, facilitate various in vitro and in vivo studies, such as quantification of gene expression, observation of protein interactions, visualization of cellular proliferation, monitoring of metabolism, and detection of dysfunctions. Furthermore, in human body, BICAs are remarkably helpful for disease diagnosis when the dysregulation of these agents occurs and can be detected through imaging techniques. There are various BICAs matched with a set of imaging techniques, including fluorescent proteins for fluorescence imaging, gas vesicles for ultrasound imaging, and ferritin for magnetic resonance imaging. In addition, bimodal and multimodal imaging can be realized through combining the functions of different BICAs, which helps overcome the limitations of monomodal imaging. In this review, the focus is on the properties, mechanisms, applications, and future directions of BICAs. Molecular imaging ; Fluorescence-lifetime imaging microscopy ; Magnetic resonance imaging ; In vivo ; Preclinical imaging ; Chemistry ; Fluorescence ; Biology ; Medicine Lanthanide and Transition Metal Complexes ; Nanoplatforms for cancer theranostics ; Ultrasound and Hyperthermia Applications
Authors: Junfeng Qiao | Giovanni Pizzi | Nicola Marzari
Source: npj Computational Materials (article, 2023-11-03)
Field: Materials Science — Materials Chemistry

Projectability disentanglement for accurate and automated electronic-structure Hamiltonians Maximally-localized Wannier functions (MLWFs) are broadly used to characterize the electronic structure of materials. Generally, one can construct MLWFs describing isolated bands (e.g. valence bands of insulators) or entangled bands (e.g. valence and conduction bands of insulators, or metals). Obtaining accurate and compact MLWFs often requires chemical intuition and trial and error, a challenging step even for experienced researchers and a roadblock for high-throughput calculations. Here, we present an automated approach, projectability-disentangled Wannier functions (PDWFs), that constructs MLWFs spanning the occupied bands and their complement for the empty states, providing a tight-binding picture of optimized atomic orbitals in crystals. Key to the algorithm is a projectability measure for each Bloch state onto atomic orbitals, determining if that state should be kept identically, discarded, or mixed into the disentanglement. We showcase the accuracy on a test set of 200 materials, and the reliability by constructing 21,737 Wannier Hamiltonians. Wannier function ; Atomic orbital ; Valence (chemistry) ; Electronic structure ; Computer science ; Physics ; Quantum mechanics ; Electron Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Computational Drug Discovery Methods