jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jozef Sabol
Source: Book of Abstracts (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Problems of the unified system of quantities in radiation protection for the risk assessment due to external and internal exposure Radiation protection ; Risk analysis (engineering) ; Radiation ; Computer science ; Nuclear engineering ; Environmental science ; Reliability engineering ; Business ; Engineering ; Physics ; Optics ; Nuclear physics Graphite, nuclear technology, radiation studies ; Radiation Dose and Imaging ; Nuclear Issues and Defense
Authors: Michał Jurkowski | Tomasz J. Wąsowicz
Source: Book of Abstracts (article, 2023-01-01)
Field: Chemistry — Spectroscopy

Electron-induced dissociative ionization of the pyridine molecules Ionization ; Dissociative ; Electron ; Molecule ; Electron ionization ; Pyridine ; Chemistry ; Atomic physics ; Materials science ; Photochemistry ; Computer science ; Physics ; Ion ; Nuclear physics ; Psychology ; Organic chemistry Mass Spectrometry Techniques and Applications ; Advanced Chemical Physics Studies ; Spectroscopy and Quantum Chemical Studies
Authors: Ajay Sharma | Chris Whittington | Mohammed A. Jabed | S. Gage Hill | Anastasiia Kostenko | Tao Yu | Pengfei Li | Peter E. Doan | Brian M. Hoffman | Adam R. Offenbacher
Source: Biochemistry (article, 2023-04-28)
Field: Chemistry — Inorganic Chemistry

<sup>13</sup>C Electron Nuclear Double Resonance Spectroscopy-Guided Molecular Dynamics Computations Reveal the Structure of the Enzyme–Substrate Complex of an Active, <i>N</i>-Linked Glycosylated Lipoxygenase Lipoxygenase (LOX) enzymes produce important cell-signaling mediators, yet attempts to capture and characterize LOX-substrate complexes by X-ray co-crystallography are commonly unsuccessful, requiring development of alternative structural methods. We previously reported the structure of the complex of soybean lipoxygenase, SLO, with substrate linoleic acid (LA), as visualized through the integration of <sup>13</sup>C/<sup>1</sup>H electron nuclear double resonance (ENDOR) spectroscopy and molecular dynamics (MD) computations. However, this required substitution of the catalytic mononuclear, nonheme iron by the structurally faithful, yet inactive Mn<sup>2+</sup> ion as a spin probe. Unlike canonical Fe-LOXs from plants and animals, LOXs from pathogenic fungi contain active mononuclear Mn<sup>2+</sup> metallocenters. Here, we report the ground-state active-site structure of the native, fully glycosylated fungal LOX from rice blast pathogen <i>Magnaporthe oryzae</i>, <i>Mo</i>LOX complexed with LA, as obtained through the <sup>13</sup>C/<sup>1</sup>H ENDOR-guided MD approach. The catalytically important distance between the hydrogen donor, carbon-11 (C11), and the acceptor, Mn-bound oxygen, (donor-acceptor distance, DAD) for the <i>Mo</i>LOX-LA complex derived in this fashion is 3.4 ± 0.1 Å. The difference of the <i>Mo</i>LOX-LA DAD from that of the SLO-LA complex, 3.1 ± 0.1 Å, is functionally important, although is only 0.3 Å, despite the <i>Mo</i>LOX complex having a Mn-C11 distance of 5.4 Å and a "carboxylate-out" substrate-binding orientation, whereas the SLO complex has a 4.9 Å Mn-C11 distance and a "carboxylate-in" substrate orientation. The results provide structural insights into reactivity differences across the LOX family, give a foundation for guiding development of <i>Mo</i>LOX inhibitors, and highlight the robustness of the ENDOR-guided MD approach to describe LOX-substrate structures. Carboxylate ; Active site ; Substrate (aquarium) ; Chemistry ; Stereochemistry ; Nuclear magnetic resonance spectroscopy ; Enzyme ; Protein structure ; Crystallography ; Biochemistry ; Biology Metal-Catalyzed Oxygenation Mechanisms ; Photosynthetic Processes and Mechanisms ; Electron Spin Resonance Studies
Authors: Maciej P. Polak | Shrey Modi | Anna Latosinska | Jinming Zhang | Ching-Wen Wang | Shanonan Wang | Ayan Deep Hazra | Dane Morgan
Source: arXiv (Cornell University) (preprint, 2023-02-09)
Field: Materials Science — Materials Chemistry

Flexible, Model-Agnostic Method for Materials Data Extraction from Text Using General Purpose Language Models Accurate and comprehensive material databases extracted from research papers are crucial for materials science and engineering, but their development requires significant human effort. With large language models (LLMs) transforming the way humans interact with text, LLMs provide an opportunity to revolutionize data extraction. In this study, we demonstrate a simple and efficient method for extracting materials data from full-text research papers leveraging the capabilities of LLMs combined with human supervision. This approach is particularly suitable for mid-sized databases and requires minimal to no coding or prior knowledge about the extracted property. It offers high recall and nearly perfect precision in the resulting database. The method is easily adaptable to new and superior language models, ensuring continued utility. We show this by evaluating and comparing its performance on GPT-3 and GPT-3.5/4 (which underlie ChatGPT), as well as free alternatives such as BART and DeBERTaV3. We provide a detailed analysis of the method's performance in extracting sentences containing bulk modulus data, achieving up to 90% precision at 96% recall, depending on the amount of human effort involved. We further demonstrate the method's broader effectiveness by developing a database of critical cooling rates for metallic glasses over twice the size of previous human curated databases. Computer science ; Data extraction ; Coding (social sciences) ; Natural language processing ; Language model ; Recall ; Simple (philosophy) ; Property (philosophy) ; Data mining ; Information retrieval ; Artificial intelligence Machine Learning in Materials Science ; Topic Modeling
Authors: Ruiming Zhu | Wei Nong | Shuya Yamazaki | Kedar Hippalgaonkar
Source: arXiv (Cornell University) (preprint, 2023-11-29)
Field: Materials Science — Biomaterials

WyCryst: Wyckoff Inorganic Crystal Generator Framework Generative design marks a significant data-driven advancement in the exploration of novel inorganic materials, which entails learning the symmetry equivalent to the crystal structure prediction (CSP) task and subsequent learning of their target properties. Generative models have been developed in the last few years that use custom Variational Autoencoders (VAEs), Generative Adversarial Networks (GANs), and diffusion models. While periodicity and global Euclidian symmetry in three dimensions through translations, rotations and reflections have recently been accounted for, symmetry constraints within allowed space groups have not. This is especially important because the final step involves energy relaxation on the generated crystal structures to find the relaxed crystal structure, typically using Density Functional Theory (DFT). To address this explicitly, we introduce a generative design framework (WyCryst), composed of three pivotal components: 1) a Wyckoff position based inorganic crystal representation, 2) a property-directed VAE model and 3) an automated DFT workflow for structure refinement. Our model selectively generates materials that follow the ground truth of unit cell space group symmetry by encoding the Wyckoff representation for each space group. We successfully reproduce a variety of existing materials: CaTiO3 (space group, SG No. 62 and 221), CsPbI3 (SG No. 221), BaTiO3 (SG No. 160), and CuInS2 (SG No.122) for both ground state as well as polymorphic structure predictions. We also generate several new ternary materials not found in the inorganic materials database (Materials Project), which are proved to be stable, retaining their symmetry, and we also check their phonon stability, using our automated DFT workflow highlighting the validity of our approach. We believe our symmetry-aware WyCryst takes a vital step towards AI-driven inorganic materials discovery. Generator (circuit theory) ; Crystal (programming language) ; Crystallography ; Materials science ; Chemistry ; Computer science ; Physics ; Power (physics) ; Thermodynamics Calcium Carbonate Crystallization and Inhibition
Authors: Mohan Raj Krishnan | Edreese Alsharaeh
Source: Journal of Polymer Science and Engineering (article, 2023-12-22)
Field: Materials Science — Surfaces, Coatings and Films

High-performance functional materials based on polymer nanocomposites—A review Oil spill clean-up is a long-standing challenge for researchers to prevent serious environmental pollution. A new kind of oil-absorbent based on silicon-containing polymers (e.g., poly(dimethylsiloxane) (PDMS)) with high absorption capacity and excellent reusability was prepared and used for oil-water separation. The PDMS-based oil absorbents have highly interconnected pores with swellable skeletons, combining the advantages of porous materials and gels. On the other hand, polymer/silica composites have been extensively studied as high-performance functional coatings since, as an organic/inorganic composite material, they are expected to combine polymer flexibility and ease of processing with mechanical properties. Polymer composites with increased impact resistance and tensile strength without decreasing the flexibility of the polymer matrix can be achieved by incorporating silica nanoparticles, nanosand, or sand particles into the polymeric matrices. Therefore, polymer/silica composites have attracted great interest in many industries. Some potential applications, including high-performance coatings, electronics and optical applications, membranes, sensors, materials for metal uptake, etc., were comprehensively reviewed. In the first part of the review, we will cover the recent progress of oil absorbents based on silicon-containing polymers (PDMS). In the later details of the review, we will discuss the recent developments of functional materials based on polymer/silica composites, sand, and nanosand systems. Materials science ; Polymer ; Nanocomposite ; Composite material ; Composite number ; Polymer nanocomposite ; Porosity ; Flexibility (engineering) ; Ultimate tensile strength ; Nanotechnology Surface Modification and Superhydrophobicity ; Oil Spill Detection and Mitigation ; Silicone and Siloxane Chemistry
Authors: Zipeng Zhong | Jie Song | Zunlei Feng | Tiantao Liu | Lingxiang Jia | Shaolun Yao | Tingjun Hou | Mingli Song
Source: arXiv (Cornell University) (preprint, 2023-01-14)
Field: Materials Science — Materials Chemistry

Recent advances in artificial intelligence for retrosynthesis Retrosynthesis is the cornerstone of organic chemistry, providing chemists in material and drug manufacturing access to poorly available and brand-new molecules. Conventional rule-based or expert-based computer-aided synthesis has obvious limitations, such as high labor costs and limited search space. In recent years, dramatic breakthroughs driven by artificial intelligence have revolutionized retrosynthesis. Here we aim to present a comprehensive review of recent advances in AI-based retrosynthesis. For single-step and multi-step retrosynthesis both, we first list their goal and provide a thorough taxonomy of existing methods. Afterwards, we analyze these methods in terms of their mechanism and performance, and introduce popular evaluation metrics for them, in which we also provide a detailed comparison among representative methods on several public datasets. In the next part we introduce popular databases and established platforms for retrosynthesis. Finally, this review concludes with a discussion about promising research directions in this field. Retrosynthetic analysis ; Field (mathematics) ; Computer science ; Artificial intelligence ; Taxonomy (biology) ; Engineering ; Data science ; Ecology Machine Learning in Materials Science ; Chemical Synthesis and Reactions ; Chemical Synthesis and Analysis
Authors: Krzysztof Krawczyk | Agnieszka Jankowska | Michał Młotek | Bogdan Ulejczyk | Tomasz Kobiela | Krystyna Ławniczak-Jabłońska
Source: Materials (article, 2023-04-08)
Field: Materials Science — Surfaces, Coatings and Films

Surface Modification of Silicone by Dielectric Barrier Discharge Plasma The objective of the study was to modify the surface of the silicone rubber, using dielectric barrier discharge (DBD) to improve its hydrophilic properties. The influence of the exposure time, discharge power, and gas composition-in which the dielectric barrier discharge was generated-on the properties of the silicone surface layer were examined. After the modification, the wetting angles of the surface were measured. Then, the value of surface free energy (SFE) and changes in the polar components of the modified silicone over time were determined using the Owens-Wendt method. The surfaces and morphology of the selected samples before and after plasma modification were examined by Fourier-transform infrared spectroscopy with attenuated total reflectance (FTIR-ATR), atomic force microscopy AFM, and X-ray photoelectron spectroscopy (XPS). Based on the research, it can be concluded that the silicone surface can be modified using a dielectric barrier discharge. Surface modification, regardless of the chosen method, is not permanent. The AFM and XPS study show that the structure's ratio of oxygen to carbon increases. However, after less than four weeks, it decreases and reaches the value of the unmodified silicone. It was found that the cause of the changes in the parameters of the modified silicone rubber is the disappearance of oxygen-containing groups on the surface and a decrease in the molar ratio of oxygen to carbon, causing the RMS surface roughness and the roughness factor to return to the initial values. Materials science ; Surface modification ; Composite material ; Silicone ; Dielectric ; Dielectric barrier discharge ; Plasma ; Partial discharge ; Chemical engineering ; Optoelectronics ; Electrical engineering ; Engineering Surface Modification and Superhydrophobicity ; Diamond and Carbon-based Materials Research ; Silicon Nanostructures and Photoluminescence
Authors: Qingqing Liu | Zheng‐xing Dai | De‐xiang Sun | Xiao‐dong Qi | Jing‐hui Yang | Yong Wang
Source: Polymer Composites (article, 2023-12-27)
Field: Materials Science — Materials Chemistry

Enhanced thermal conductivity of electrically insulating polydimethylsiloxane composites with boron nitride nanosheet and aluminum oxide for thermal management on flexible electronics Abstract With the trend of integration and miniaturization of stretchable electronics, thermal management has been a crucial issue. Developing novel materials with high thermal conductivity (TC) and flexibility is urgent. Herein, we report a stretchable polydimethylsiloxane (PDMS)/boron nitride nanosheet (BNNS)@spherical aluminum oxide (Al 2 O 3 ) composite with high TC and electrical insulation prepared by a two‐step strategy of sucrose‐template and hot‐pressing. An effective foam‐pressing route benefits the composites to form a three‐dimensional thermally conductive networks, improving the in‐plane TC value of the resultant composite to 4.03 W/(mK) at the filler mass fraction of 35.7 wt% and enhancing to 4.66 W/(mK) under 40% stretching ratio. Meanwhile, the composites can be restored to their former state and retain thermally conductive stability with repeated bending and twisting tests. Moreover, the composites were applied in LED with stretching, exhibiting good heat dissipation performance. These results demonstrate this PDMS composite can be potentially utilized as a high‐performance material to solve thermal management problems in flexible electronics. Highlights The heat conduction network is prepared by sucrose‐template and hot‐pressing. BNNS@P‐Al 2 O 3 fillers are self‐assembled via the electrostatic interaction. The composites exhibit good thermal conduction and superior flexibility. The thermal conductivity of the composite increases after stretching. The composites can retain thermal conductive stability after deformation. Materials science ; Composite material ; Boron nitride ; Thermal conductivity ; Composite number ; Nanosheet ; Electrical conductor ; Hot pressing ; Thermal stability ; Flexible electronics ; Thermal conduction ; Nanotechnology Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Tamás Orosz | Tamás Horváth | Balázs Tóth | Miklós Kuczmann | Bence Kocsis
Source: Energies (review, 2023-09-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Iron Loss Calculation Methods for Numerical Analysis of 3D-Printed Rotating Machines: A Review Three-dimensional printing is a promising technology that offers increased freedom to create topologically optimised electrical machine designs with a much smaller layer thickness achievable with the current, laminated steel-sheet-based technology. These composite materials have promising magnetic behaviour, which can be competitive with the current magnetic materials. Accurately calculating the iron losses is challenging due to magnetic steels’ highly nonlinear hysteretic behaviour. Many numerical methodologies have been developed and applied in FEM-based simulations from the first introduced Steinmetz formulae. However, these old curve-fitting-based iron loss models are still actively used in modern finite-element solvers due to their simplicity and high computational demand for more-accurate mathematical methods, such as Preisach- or Jiles–Atherton-model-based calculations. In the case of 3D-printed electrical machines, where the printed material can have a strongly anisotropic behaviour and it is hard to define a standardised measurement, the applicability of the curve-fitting-based iron loss methodologies is limited. The following paper proposes an overview of the current problems and solutions for iron loss calculation and measurement methodologies and discusses their applicability in designing and optimising 3D-printed electrical machines. Finite element method ; Nonlinear system ; Mechanical engineering ; Computer science ; Current (fluid) ; Magnet ; Engineering ; Electrical engineering ; Structural engineering ; Physics Magnetic Properties and Applications ; Electric Motor Design and Analysis ; Magnetic Properties of Alloys
Authors: Guangwei Zhang | Junguo Gao | Ran Wang | Ting‐Tai Lee | Uwe Schachtely | Hitoshi Kobayashi | Weiwang Wang
Source: Polymers (article, 2023-06-26)
Field: Materials Science — Materials Chemistry

Space Charge Characteristics and Breakdown Properties of Nanostructured SiO2/PP Composites Polypropylene (PP) has gained attention in the industry as an environmentally friendly material. However, its electrical properties are compromised due to space charge accumulation during operation, limiting its application in high-voltage DC cable insulation. This study investigates the effect and mechanism of SiO<sub>2</sub> with a DDS surface hydrophobic treatment on space charge suppression and the electrical properties of PP composites. The PP matrix was doped with SiO<sub>2</sub> nanostructures, both with a DDS surface hydrophobic treatment and untreated as a control group. The functional group structure and dispersion of nanostructured SiO<sub>2</sub> in the matrix were characterized. The findings reveal that the incorporation of SiO<sub>2</sub> nanostructures effectively mitigates charge accumulation in PP composites. However, a high concentration of unsurfaced nanostructures tends to agglomerate, resulting in inadequate space charge suppression and a diminished DC breakdown field strength. Nonetheless, surface treatment improves the dispersion of SiO<sub>2</sub> within the matrix. Notably, the composite containing 1.0 wt% of surface hydrophobic SiO<sub>2</sub> exhibits the least space charge accumulation. Compared to the base material PP, the average charge density is reduced by 83.9% after the 1800 s short-circuit discharges. Moreover, its DC breakdown field strength reaches 3.45 × 10<sup>8</sup> V/m, surpassing pure PP by 19.4% and untreated SiO<sub>2</sub>/PP composites of the same proportion by 24.0%. Space charge ; Materials science ; Composite material ; Polypropylene ; Surface charge ; Composite number ; Dispersion (optics) ; Agglomerate ; Nanostructure ; Nanocomposite ; Nanotechnology ; Chemistry High voltage insulation and dielectric phenomena ; Dielectric materials and actuators ; Aerosol Filtration and Electrostatic Precipitation
Authors: V. C. Rodrigues | Eduardo A. S. Marques | Ricardo J. C. Carbas | Michael Youngberg | Anne D. Dussaud | Reza Beygi | Lucas F. M. da Silva
Source: Materials (article, 2023-11-23)
Field: Materials Science — Materials Chemistry

Development and Study of a New Silane Based Polyurethane Hybrid Flexible Adhesive—Part 1: Mechanical Characterization The need for more sustainable adhesive formulations has led to the use of silane-based adhesives in different industrial sectors, such as the automotive industry. In this work, the mechanical properties of a dual cure two-component prototype adhesive which combined silylated polyurethane resin (SPUR) with standard epoxy resin was characterized under quasi-static conditions. The characterization process consisted of tensile bulk testing, to determine the Young's modulus, the tensile strength and the tensile strain to failure. The shear stiffness and shear strength were measured by performing a thick adherend shear test. The in-plane strain field was obtained using a digital image correlation method. Double-cantilever beam and mixed-mode tests were performed to assess the fracture toughness under pure modes. The prototype adhesive showed promising but lower properties compared to commercial solutions. Furthermore, the adhesive was modified via the addition of three different resin modifier additives and characterized via measuring the shear and tensile properties, but no enhancements were found. Finally, the adhesive was formulated with three different SPUR viscosities. The critical energy release rate analysis showed an optimum value for the medium viscosity SPUR adhesive. Silane ; Polyurethane ; Adhesive ; Materials science ; Characterization (materials science) ; Composite material ; Nanotechnology Silicone and Siloxane Chemistry ; Polymer composites and self-healing ; biodegradable polymer synthesis and properties
Authors: Bingyue Yan | Zhuo Zhang | Yin Li | Huize Cui | Chong Zhang | Jianfei He
Source: Materials (review, 2023-09-25)
Field: Materials Science — Materials Chemistry

Research and Application Progress of Resin-Based Composite Materials in the Electrical Insulation Field The research and application progress of resin-based composite materials in the field of electrical insulation has attracted considerable attention and emerged as a current research hotspot. This review comprehensively summarized the research and application progress of resin-based composite materials in the field of electrical insulation, providing detailed insights into their concept, properties, and preparation methods. In addition, a comprehensive evaluation of the electrical insulation performance, mechanical properties, and thermal properties of resin-based composite materials was presented, along with an in-depth analysis of their current application status. Despite the immense potential and development opportunities of resin-based composite materials, they also face several challenges. This review serves as a valuable reference and resource for researchers in related fields and aimed to promote further research and application development of resin-based composite materials in the field of electrical insulation. Composite number ; Materials science ; Composite material High voltage insulation and dielectric phenomena ; Dielectric materials and actuators ; Smart Materials for Construction