jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Melisa Atay | Deniz Duran Kaya | Aydın Ülker
Source: Polymers (article, 2023-11-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Development of Electromagnetic Shielding Composites Reinforced with Nonwovens Produced from Recycled Fibers As a light-weight solution for electromagnetic shielding, this paper aims to investigate the development of electrically conductive composites that shield from electromagnetic radiation while providing sustainability by using recycled fibers in the structure of nonwoven reinforcement materials. The main novelty of this research is the conversion of waste fabrics into functional composites via a fast and inexpensive method. For this purpose, waste fabrics were recycled into fibers, and the recycled fibers were processed into needle-punched nonwovens to be used as reinforcement materials for electromagnetic shielding composites. Electrically conductive composite structures were obtained by adding copper (II) sulfate and graphite conductive particles with different ratios to polyester resin. The hand lay-up method was used for the production of composites. Electromagnetic shielding, electrical resistivity, and some mechanical properties of the composites were investigated. The results were analyzed statistically using IBM SPSS software version 18. The results have shown that up to 31.43 dB of electromagnetic shielding effectiveness was obtained in the 1-6 GHz frequency range. This result corresponds to a very good grade for general use and a moderate grade for professional use, according to FTTS-FA-003, exceeding the acceptable range for industrial and commercial applications of 20 dB. The composites developed in this research are good candidates to be used in various general and professional applications, such as plastic parts in household applications, electronic industry, building and construction industries, and other applications where light weight shielding materials are needed. Composite material ; Materials science ; Electromagnetic shielding Electromagnetic wave absorption materials ; Material Properties and Applications
Authors: А. П. Вотинцев | А. В. Борисов | Didar Makashev | Mariya Y. Stoyanova | Yury V. Kistenev
Source: Photonics (article, 2023-07-19)
Field: Chemistry — Spectroscopy

Quartz-Enhanced Photoacoustic Spectroscopy in the Terahertz Spectral Range Infrared laser photo-acoustic spectroscopy provides very high sensitivity of a gas sample analysis when high-power tunable laser radiation sources and resonant photo-acoustic detectors (PADs) are used. In the resonant PAD, the acoustic signal generated by absorbed laser radiation in a measurement chamber is amplified proportionally to a Q-factor of the acoustic resonator. But, compact tunable high-power lasers (with power above 100 mW) still are not widely spread in the terahertz spectral range. One of the ways to achieve an acceptable sensitivity of terahertz photo-acoustic spectroscopy is using PADs with a very high Q-factor. The latter can be achieved using PAD with a quartz tuning fork. The current state in this field is presented in the review. Materials science ; Terahertz radiation ; Photoacoustic spectroscopy ; Laser ; Spectroscopy ; Optics ; Optoelectronics ; Resonator ; Terahertz spectroscopy and technology ; Radiation ; Photoacoustic effect ; Far-infrared laser ; Physics Spectroscopy and Laser Applications ; Terahertz technology and applications ; Advanced Chemical Sensor Technologies
Authors: Harindu Rajapaksha | Logan J. Augustine | Sara E. Mason | Tori Z. Forbes
Source: Angewandte Chemie (article, 2023-05-13)
Field: Chemistry — Inorganic Chemistry

Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System Abstract Together with the synthesis and experimental characterization of 14 hybrid materials containing [UO 2 X 4 ] 2− (X=Cl − and Br − ) and organic cations, we report on novel methods for determining correlation trends in their formation enthalpy (ΔH f ) and observed vibrational signatures. Δ H f values were analyzed through isothermal acid calorimetry and a Density Functional Theory+Thermodynamics (DFT+T) approach with results showing good agreement between theory and experiment. Three factors (packing efficiency, cation protonation enthalpy, and hydrogen bonding energy [ ]) were assessed as descriptors for trends in Δ H f . Results demonstrated a strong correlation between and Δ H f , highlighting the importance of hydrogen bonding networks in determining the relative stability of solid‐state hybrid materials. Lastly, we investigate how hydrogen bonding networks affect the vibrational characteristics of uranyl solid‐state materials using experimental Raman and IR spectroscopy and theoretical bond orders and find that hydrogen bonding can red‐shift U≡O stretching modes. Overall, the tightly integrated experimental and theoretical studies presented here bridge the trends in macroscopic thermodynamic energies and spectroscopic features with molecular‐level details of the geometry and electronic structure. This modeling framework forms a basis for exploring 3D hydrogen bonding as a tunable design feature in the pursuit of supramolecular materials by rational design. Uranyl ; Hydrogen bond ; Enthalpy ; Density functional theory ; Chemistry ; Raman spectroscopy ; Physical chemistry ; Supramolecular chemistry ; Computational chemistry ; Thermodynamics ; Protonation ; Materials science ; Molecule ; Organic chemistry ; Physics Radioactive element chemistry and processing ; Crystallography and molecular interactions ; Nuclear Materials and Properties
Authors: Remya Ann Mathews Kalapurakal | Brunno C. Rocha | Harish Vashisth
Source: ACS Applied Bio Materials (review, 2023-01-25)
Field: Materials Science — Materials Chemistry

Self-Assembly in an Experimentally Realistic Model of Lobed Patchy Colloids Colloids with lobed architectures have been shown to self-assemble into promising porous structures with potential biomedical applications. The synthesis of these colloids via experiments can be tuned to vary the number and the position of the lobes. However, the polydispersity involving the numbers, sizes, and the dispositions of lobes, that is often observed in particle designs, can significantly affect their self-assembled structures. In this work, we go beyond the uniform lobe size conditions commonly considered in molecular simulations, and probe the effect of polydispersity due to non-uniform lobe sizes by studying self-assembly in three experimentally observable designs of lobed particles (dumbbell, two lobes; trigonal planar, three lobes; and tetrahedral, four lobes), using coarse-grained Langevin dynamics simulations in the NVT ensemble. With increasing polydispersity, we observed the formation of a crystalline structure from a disordered state for the dumbbell system, and a loss of order in the crystalline structures for the trigonal planar system. The tetrahedral system retained a crystalline structure with only a minor loss in compactness. We observed that the effect of polydispersity on the self-assembled morphology of a given system can be minimized by increasing the number of lobes. The polydispersity in the lobe size may also be useful in tuning self-assemblies toward desired structures. Dispersity ; Chemical physics ; Materials science ; Planar ; Dumbbell ; Nanotechnology ; Colloid ; Particle (ecology) ; Tetrahedron ; Brownian dynamics ; Self-assembly ; Molecular dynamics ; Langevin dynamics ; Particle size ; Crystallography ; Statistical physics ; Chemical engineering ; Chemistry ; Physics ; Brownian motion ; Computational chemistry ; Polymer chemistry ; Computer science Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Surfactants and Colloidal Systems
Authors: Jian Zhang | Weikai Fang | Chidong Xu | Ai‐Sheng Xiong | Michael Zhang | Randy Goebel | Guangyu Bo
Source: Agronomy (article, 2023-04-20)
Field: Chemistry — Analytical Chemistry

Current Optical Sensing Applications in Seeds Vigor Determination Advances in optical sensing technology have led to new approaches to monitoring and determining crop seed vigor. In order to improve crop performance to secure reliable yield and food supply, calibrating seed vigor, purity, germination rate, and clarity is very critical to the future of the agriculture/horticulture industry. Traditional methods of seed vigor determination are lengthy in process, labor intensive, and sometimes inaccurate, which can lead to false yield prediction and faulty decision-making. Optical sensing technology offers rapid, accurate, and non-destructive calibration methods to help the industry develop accurate decisions for seed usage and agronomic evaluation. In this review, we hope to provide a summary of current research in the optical sensing technology used in seed vigor assessments. CLARITY ; Agricultural engineering ; Agriculture ; Crop ; Yield (engineering) ; Process (computing) ; Seed testing ; Germination ; Environmental science ; Computer science ; Agronomy ; Engineering ; Materials science ; Biology ; Ecology Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Smart Agriculture and AI
Authors: Esra Balıkçı | Anne-Sophie M. C. Marques | Jesper S. Hansen | K. Huber
Source: Expert Opinion on Drug Discovery (review, 2023-04-16)
Field: Chemistry — Organic Chemistry

Open resources for chemical probes and their implications for future drug discovery Chemical probes are powerful tools for drug discovery that have led to fundamental insights into biological processes and have paved the way for the development of first-in-class drugs. Open resources can inform on various aspects of chemical probe development and provide access to data and recommendations on use of chemical probes to catalyse collaborative science and help accelerate drug target identification and validation. Drug discovery ; Identification (biology) ; Computer science ; Drug development ; Data science ; Computational biology ; Expert opinion ; Mechanism (biology) ; Chemical genetics ; Phenotypic screening ; Function (biology) ; Nanotechnology ; Biochemical engineering ; Biology ; Drug ; Bioinformatics ; Small molecule ; Medicine ; Pharmacology ; Phenotype ; Engineering ; Genetics Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Computational Drug Discovery Methods
Authors: Yinlong Hou | Kai Ren | Yu Wei | Dan Yang | Zhen Cui | Ke Wang
Source: Molecules (article, 2023-09-08)
Field: Materials Science — Materials Chemistry

Anisotropic Mechanical Properties of Orthorhombic SiP2 Monolayer: A First-Principles Study In recent years, the two-dimensional (2D) orthorhombic SiP<sub>2</sub> flake has been peeled off successfully by micromechanical exfoliation and it exhibits an excellent performance in photodetection. In this paper, we investigated the mechanical properties and the origin of its anisotropy in an orthorhombic SiP<sub>2</sub> monolayer through first-principles calculations, which can provide a theoretical basis for utilizing and tailoring the physical properties of a 2D orthorhombic SiP<sub>2</sub> in the future. We found that the Young's modulus is up to 113.36 N/m along the <i>a</i> direction, while the smallest value is only 17.46 N/m in the <i>b</i> direction. The in-plane anisotropic ratio is calculated as 6.49, while a similar anisotropic ratio (~6.55) can also be observed in Poisson's ratio. Meanwhile, the in-plane anisotropic ratio for the fracture stress of the orthorhombic SiP<sub>2</sub> monolayer is up to 9.2. These in-plane anisotropic ratios are much larger than in black phosphorus, ReS<sub>2</sub>, and biphenylene. To explain the origin of strong in-plane anisotropy, the interatomic force constants were obtained using the finite-displacement method. It was found that the maximum of interatomic force constant along the <i>a</i> direction is 5.79 times of that in the <i>b</i> direction, which should be considered as the main origin of the in-plane anisotropy in the orthorhombic SiP<sub>2</sub> monolayer. In addition, we also found some negative Poisson's ratios in certain specific orientations, allowing the orthorhombic SiP<sub>2</sub> monolayer to be applied in next-generation nanomechanics and nanoelectronics. Orthorhombic crystal system ; Monolayer ; Anisotropy ; Poisson's ratio ; Materials science ; Condensed matter physics ; Exfoliation joint ; Crystallography ; Graphene ; Nanotechnology ; Crystal structure ; Poisson distribution ; Chemistry ; Physics ; Optics MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research ; 2D Materials and Applications
Authors: Zhe Zhang | Wei Xiao-wen | Le Zhang | Bingbing Li
Source: Advanced Materials Interfaces (article, 2023-07-13)
Field: Materials Science — Materials Chemistry

Visualization and Depth Estimation of Inner Crack in High‐Pressure Equipment Based on Organic Mechanochromic Luminescent Materials Abstract Invisible hydrogen‐induced cracking or stress corrosion cracking easily appears in high‐pressure equipment in service. Mechanoresponsive luminogens (MRLs) can convert mechanical force into visible luminescence emission. Thus, MRL‐based detection methods to damage of structures have been paid extensive attention in recent years. However, the structural damage‐induced luminescence response and mechanism are still not fully comprehended. In this study, organic mechanochromic luminescent materials (1,1,2,2‐tetrakis (4‐nitrophenyl) ethene (TPE‐4N)) are proposed to detect the invisible inner crack in high‐pressure equipment. Because the high‐pressure equipment in service is subjected to tensile loading, the inner crack‐induced fluorescence response and mechanism under tension are investigated. The inner crack‐induced local strain concentration can be transformed into a visible green fluorescence, which can be easily observed from the outside. According to the appearance of fluorescence, the position of the inner crack can be detected. Moreover, the depth level of the inner crack can be quantitatively estimated using applied tensile loading and the ratio of fluorescent area. The investigations may provide a new idea of non‐destructive evaluation material and method for invisible damage in high‐pressure equipment. Materials science ; Luminescence ; Cracking ; Ultimate tensile strength ; Fluorescence ; Stress corrosion cracking ; High pressure ; Composite material ; Acoustic emission ; Optoelectronics ; Corrosion ; Optics ; Engineering physics Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications ; Molecular Sensors and Ion Detection
Authors: Verena Battisti | Julia Moesslacher | Rana Abdelnabi | Pieter Leyssen | Ana Lucia Rosales Rosas | Lana Langendries | Mohammed Aufy | Christian Studenik | Jadel M. Kratz | Judith M. Rollinger | Gerhard Puerstinger | Johan Neyts | Leen Delang | Ernst Urban | Thierry Langer
Source: European Journal of Medicinal Chemistry (article, 2023-12-08)
Field: Chemistry — Organic Chemistry

Design, synthesis, and lead optimization of piperazinyl-pyrimidine analogues as potent small molecules targeting the viral capping machinery of Chikungunya virus The worldwide re-emerge of the Chikungunya virus (CHIKV), the high morbidity associated with it, and the lack of an available vaccine or antiviral treatment make the development of a potent CHIKV-inhibitor highly desirable. Therefore, an extensive lead optimization was performed based on the previously reported CHVB compound 1b and the reported synthesis route was optimized - improving the overall yield in remarkably shorter synthesis and work-up time. Hundred analogues were designed, synthesized, and investigated for their antiviral activity, physiochemistry, and toxicological profile. An extensive structure-activity relationship study (SAR) was performed, which focused mainly on the combination of scaffold changes and revealed the key chemical features for potent anti-CHIKV inhibition. Further, a thorough ADMET investigation of the compounds was carried out: the compounds were screened for their aqueous solubility, lipophilicity, their toxicity in CaCo-2 cells, and possible hERG channel interactions. Additionally, 55 analogues were assessed for their metabolic stability in human liver microsomes (HLMs), leading to a structure-metabolism relationship study (SMR). The compounds showed an excellent safety profile, favourable physicochemical characteristics, and the required metabolic stability. A cross-resistance study confirmed the viral capping machinery (nsP1) to be the viral target of these compounds. This study identified 31b and 34 as potent, safe, and stable lead compounds for further development as selective CHIKV inhibitors. Finally, the collected insight led to a successful scaffold hop (64b) for future antiviral research studies. Chikungunya ; Lead compound ; Chemistry ; hERG ; Virus ; Lipophilicity ; In vivo ; Structure–activity relationship ; Pharmacology ; Biochemistry ; Combinatorial chemistry ; In vitro ; Virology ; Biophysics ; Biology ; Biotechnology Carbohydrate Chemistry and Synthesis ; Mosquito-borne diseases and control ; HIV Research and Treatment
Authors: Haizi Yu | James A. Evans | Lav R. Varshney
Source: Journal of Artificial Intelligence Research (article, 2023-07-13)
Field: Materials Science — Materials Chemistry

Information Lattice Learning We propose Information Lattice Learning (ILL) as a general framework to learn rules of a signal (e.g., an image or a probability distribution). In our definition, a rule is a coarsened signal used to help us gain one interpretable insight about the original signal. To make full sense of what might govern the signal’s intrinsic structure, we seek multiple disentangled rules arranged in a hierarchy, called a lattice. Compared to representation/rule-learning models optimized for a specific task (e.g., classification), ILL focuses on explainability: it is designed to mimic human experiential learning and discover rules akin to those humans can distill and comprehend. This paper details the math and algorithms of ILL, and illustrates how it addresses the fundamental question “what makes X an X” by creating rule-based explanations designed to help humans understand. Our focus is on explaining X rather than (re)generating it. We present applications in knowledge discovery, using ILL to distill music theory from scores and chemical laws from molecules and further revealing connections between them. We show ILL’s efficacy and interpretability on benchmarks and assessments, as well as a demonstration of ILL-enhanced classifiers achieving human-level digit recognition using only one or a few MNIST training examples (1–10 per class). Interpretability ; MNIST database ; Computer science ; Artificial intelligence ; Machine learning ; Hierarchy ; Experiential learning ; Feature learning ; Task (project management) ; Theoretical computer science ; Cognitive science ; Deep learning ; Mathematics ; Psychology ; Mathematics education Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Neural Networks and Applications
Authors: Vickey Nandal | Sae Dieb | Dmitry S. Bulgarevich | Toshio Osada | Toshiyuki Koyama | Satoshi Minamoto | Masahiko Demura
Source: Scientific Reports (article, 2023-08-04)
Field: Materials Science — Materials Chemistry

Artificial intelligence inspired design of non-isothermal aging for γ–γ′ two-phase, Ni–Al alloys In this paper, a state-of-the-art Artificial Intelligence (AI) technique is used for a precipitation hardening of Ni-based alloy to predict more flexible non-isothermal aging (NIA) and to examine the possible routes for the enhancement in strength that may be practically achieved. Additionally, AI is used to integrate with Materials Integration by Network Technology, which is a computational workflow utilized to model the microstructure evolution and evaluate the 0.2% proof stress for isothermal aging and NIA. As a result, it is possible to find enhanced 0.2% proof stress for NIA for a fixed time of 10 min compared to the isothermal aging benchmark. The entire search space for aging scheduling was ~ 3 billion. Out of 1620 NIA schedules, we succeeded in designing the 110 NIA schedules that outperformed the isothermal aging benchmark. Interestingly, it is found that early-stage high-temperature aging for a shorter time increases the γ' precipitate size up to the critical size and later aging at lower temperature increases the γ' fraction with no anomalous change in γ' size. Therefore, employing this essence from AI, we designed an optimum aging route in which we attained an outperformed 0.2% proof stress to AI-designed NIA routes. Isothermal process ; Benchmark (surveying) ; Materials science ; Microstructure ; Computer science ; Workflow ; Precipitation hardening ; Alloy ; Hardening (computing) ; Biological system ; Thermodynamics ; Artificial intelligence ; Nanotechnology ; Metallurgy ; Physics ; Database ; Biology Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; High Temperature Alloys and Creep
Authors: Jingyu Han | Zhilei Xiang | Xiaozhao Ma | Zongyi Zhou | Jingcun Huang | Jihao Li | Andong Wang | Gaoliang Shen | Ziyong Chen
Source: Metals (article, 2023-07-04)
Field: Materials Science — Materials Chemistry

Evolution on the Microstructure and Mechanical Properties of a New Multicomponent Near-Alpha Titanium Alloy after Rolling and Heat Treatments Near-alpha titanium alloys are widely used in aeroengine blades due to their excellent specific strength and mechanical properties. The mechanical properties of near-α titanium alloys are closely related to the evolution of the microstructure and precipitates. In this paper, the microstructure and mechanical properties of a new type of multi-component near-α titanium alloy sheet after rolling, 700 °C aging, and 800 °C aging were studied. The results show that the strength of the alloy after aging at 700 °C increases from 1156 MPa to 1304 MPa, respectively, but decreases to 1246 MPa with the aging temperature increasing. The ductility of the alloy aged at 700 °C is lower than that of the rolled state, but the ductility increases slightly with the aging temperature increasing. The effect of aging heat treatment on the microstructure and precipitation behavior of alloy plates has been studied and compared with alloys before aging. After heat treatment, the content of primary α decreases from 25% to 5%, respectively. Two kinds of silicide precipitate at different positions, with the large-size spherical silicide being (Ti, Zr, Nb)5Si3, and the small-size fusiform silicide being (Ti, Zr, Nb)6Si3, respectively. Ti3Al was precipitated in the primary α phase, during the aging process. The silicides exhibit the strengthening effect on the alloy, but the effect weakens when the silicides grow up. The loss in ductility is mainly attributed to the precipitation of the α2 phase after aging treatment. However, ductility is improved after applying higher aging temperatures as the size of the α2 phase becomes smaller, and the distribution of them tends to become dispersed. Materials science ; Microstructure ; Ductility (Earth science) ; Alloy ; Silicide ; Precipitation ; Metallurgy ; Titanium alloy ; Titanium ; Composite material ; Silicon ; Creep Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Advanced materials and composites