jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Golnaz Jozanikohan | Mohsen Nosrati Abarghooei
Source: Journal of Petroleum Exploration and Production Technology (article, 2022-01-09)
Field: Materials Science — Biomaterials

The Fourier transform infrared spectroscopy (FTIR) analysis for the clay mineralogy studies in a clastic reservoir Abstract The complete characteristics knowledge of clay minerals is necessary in the evaluation studies of hydrocarbon reservoirs. Ten samples taken from two wells in a heterogeneous clastic gas reservoir formation in NE Iran were selected to conduct the transmission Fourier transform infrared spectroscopy (FTIR) tests for the clay mineralogy studies. The FTIR analysis showed that there were clear signs of clay minerals in all samples. The wavenumber region of the clay minerals in FTIR tests was detected to be 3621, 3432, 1034, and 515 cm −1 for illite, 3567, 3432, 1613, 1088, 990, 687, 651, and 515 cm −1 for magnesium-rich chlorite, 3700, 3621, 3432, 1034, 687, and 463 cm −1 for kaolinite, and 3567, 1088, 990, and 463 cm −1 for glauconite. After screening of samples by the FTIR method, the samples were then analyzed by powder X-ray diffraction (PXRD), wavelength dispersive X-ray fluorescence (WDXRF), and scanning electron microscopy (SEM). The PXRD and SEM result showed illite was by far the most common clay present. Kaolinite, magnesium-rich chlorite, and traces of smectite and the mixed-layer clays of both the illite–smectite and chlorite-smectite types were also recognized. The combination of PXRD and WDXRF results could quantify the clay abundances in the each well too. It was concluded that the FTIR analysis successfully could show the absorption bonds of all constituent clays. However, the infrared absorption spectra of mixed-layer clays overlapped those of the respective constituents of each mixed-layer minerals. This can be considered as the evidence of the usefulness of FTIR technique in the screening of the samples for the clay mineralogy studies. Clay minerals ; Illite ; Fourier transform infrared spectroscopy ; Kaolinite ; Chlorite ; Powder diffraction ; Mineralogy ; Chemistry ; Clastic rock ; Infrared spectroscopy ; Spectroscopy ; Analytical Chemistry (journal) ; Geology ; Materials science ; Sedimentary rock ; Geochemistry ; Chemical engineering ; Crystallography ; Organic chemistry ; Physics ; Metallurgy Clay minerals and soil interactions ; Soil and Unsaturated Flow ; Geological and Geochemical Analysis
Authors: Liu‐Xin Liu | Wei Chen | Haobin Zhang | Lvxuan Ye | Zhenguo Wang | Yu Zhang | Min Peng | Zhong‐Zhen Yu
Source: Nano-Micro Letters (article, 2022-04-24)
Field: Materials Science — Materials Chemistry

Super-Tough and Environmentally Stable Aramid. Nanofiber@MXene Coaxial Fibers with Outstanding Electromagnetic Interference Shielding Efficiency Although electrically conductive and hydrophilic MXene sheets are promising for multifunctional fibers and electronic textiles, it is still a challenge to simultaneously enhance both conductivity and mechanical properties of MXene fibers because of the high rigidity of MXene sheets and insufficient inter-sheet interactions. Herein, we demonstrate a core-shell wet-spinning methodology for fabricating highly conductive, super-tough, ultra-strong, and environmentally stable Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene-based core-shell fibers with conductive MXene cores and tough aramid nanofiber (ANF) shells. The highly orientated and low-defect structure endows the ANF@MXene core-shell fiber with super-toughness of ~ 48.1 MJ m<sup>-3</sup>, high strength of ~ 502.9 MPa, and high conductivity of ~ 3.0 × 10<sup>5</sup> S m<sup>-1</sup>. The super-tough and conductive ANF@MXene fibers can be woven into textiles, exhibiting an excellent electromagnetic interference (EMI) shielding efficiency of 83.4 dB at a small thickness of 213 μm. Importantly, the protection of the ANF shells provides the fibers with satisfactory cyclic stability under dynamic stretching and bending, and excellent resistance to acid, alkali, seawater, cryogenic and high temperatures, and fire. The oxidation resistance of the fibers is demonstrated by their well-maintained EMI shielding performances. The multifunctional core-shell fibers would be highly promising in the fields of EMI shielding textiles, wearable electronics and aerospace. Aramid ; Materials science ; Electromagnetic shielding ; Composite material ; Coaxial ; Electromagnetic interference ; Environmentally friendly ; Nanofiber ; Fiber ; Mechanical engineering ; Electronic engineering ; Engineering MXene and MAX Phase Materials ; Electromagnetic wave absorption materials ; Graphene research and applications
Authors: Hamid Amiri | Mortaza Aghbashlo | Minaxi Sharma | James Gaffey | Louise Manning | Seyed Masoud Moosavi Basri | John F. Kennedy | Vijai Kumar Gupta | Meisam Tabatabaei
Source: Nature Food (review, 2022-09-26)
Field: Materials Science — Biomaterials

Chitin and chitosan derived from crustacean waste valorization streams can support food systems and the UN Sustainable Development Goals Chitin ; Chitosan ; Food waste ; Sustainable development ; Business ; Sustainability ; Biotechnology ; Environmental science ; Biochemical engineering ; Waste management ; Biology ; Ecology ; Engineering ; Chemical engineering Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; Microplastics and Plastic Pollution
Authors: Zhaoyang Zhao | Yang Zou | Peng Liu | Zhaogui Lai | Lei Wen | Ying Jin
Source: Electrochimica Acta (article, 2022-04-07)
Field: Materials Science — Materials Chemistry

EIS equivalent circuit model prediction using interpretable machine learning and parameter identification using global optimization algorithms Hyperparameter ; Hyperparameter optimization ; Identification (biology) ; Algorithm ; AdaBoost ; Artificial intelligence ; Computer science ; Machine learning ; Equivalent circuit ; Process (computing) ; Pattern recognition (psychology) ; Voltage ; Support vector machine ; Engineering Machine Learning in Materials Science ; Electrochemical Analysis and Applications ; Non-Destructive Testing Techniques
Authors: Haoyan Huo | Matthias Rupp
Source: Machine Learning Science and Technology (article, 2022-11-03)
Field: Materials Science — Materials Chemistry

Unified representation of molecules and crystals for machine learning Abstract Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference calculations. For this, kernel learning approaches crucially require a representation that accommodates arbitrary atomistic systems. We introduce a many-body tensor representation that is invariant to translations, rotations, and nuclear permutations of same elements, unique, differentiable, can represent molecules and crystals, and is fast to compute. Empirical evidence for competitive energy and force prediction errors is presented for changes in molecular structure, crystal chemistry, and molecular dynamics using kernel regression and symmetric gradient-domain machine learning as models. Applicability is demonstrated for phase diagrams of Pt-group/transition-metal binary systems. Representation (politics) ; Computer science ; Artificial intelligence ; Materials science ; Cognitive science ; Psychology ; Political science Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Xiaohe Huang | Chunsen Liu | Peng Zhou
Source: npj 2D Materials and Applications (article, 2022-08-01)
Field: Materials Science — Materials Chemistry

2D semiconductors for specific electronic applications: from device to system Abstract The shrinking of transistors has hit a wall of material degradation and the specialized electronic applications for complex scenarios have raised challenges in heterostructures integration. Intriguingly, two-dimensional (2D) materials have excellent performance even at monolayer. The rich band structures and the lattice-mismatch-free heterostructures can further develop specific mechanisms to meet the demands of various electronic systems. Here we review the progress of 2D semiconductors to develop specific electronic applications from devices to systems. Focusing on the ultra-thin high-performance nanosheets for transistor channels, we consider channel optimization, contact characteristics, dielectric integration. Then we examined 2D semiconductors for specific electronic functions including computing, memory and sense. Finally, we discuss the specific applications of functionalized arrays aiming at problems that are difficult to solve with bulk materials, like the fusion of memory and computation and the all-in-one system. Semiconductor ; Heterojunction ; Transistor ; Materials science ; Computer science ; Computation ; Electronics ; Nanotechnology ; Electronic systems ; Electronic engineering ; Optoelectronics ; Electrical engineering ; Engineering 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Thiruchelvi Pulingam | Parisa Foroozandeh | Jo‐Ann Chuah | Kumar Sudesh
Source: Nanomaterials (review, 2022-02-08)
Field: Materials Science — Biomaterials

Exploring Various Techniques for the Chemical and Biological Synthesis of Polymeric Nanoparticles Nanoparticles (NPs) have remarkable properties for delivering therapeutic drugs to the body's targeted cells. NPs have shown to be significantly more efficient as drug delivery carriers than micron-sized particles, which are quickly eliminated by the immune system. Biopolymer-based polymeric nanoparticles (PNPs) are colloidal systems composed of either natural or synthetic polymers and can be synthesized by the direct polymerization of monomers (e.g., emulsion polymerization, surfactant-free emulsion polymerization, mini-emulsion polymerization, micro-emulsion polymerization, and microbial polymerization) or by the dispersion of preformed polymers (e.g., nanoprecipitation, emulsification solvent evaporation, emulsification solvent diffusion, and salting-out). The desired characteristics of NPs and their target applications are determining factors in the choice of method used for their production. This review article aims to shed light on the different methods employed for the production of PNPs and to discuss the effect of experimental parameters on the physicochemical properties of PNPs. Thus, this review highlights specific properties of PNPs that can be tailored to be employed as drug carriers, especially in hospitals for point-of-care diagnostics for targeted therapies. Emulsion polymerization ; Polymerization ; Polymer ; Materials science ; Nanoparticle ; Emulsion ; Miniemulsion ; Chemical engineering ; Monomer ; Precipitation polymerization ; Nanotechnology ; Radical polymerization Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Nanoparticles: synthesis and applications
Authors: Andrew Lininger | Giovanna Palermo | Alexa Guglielmelli | Giuseppe Nicoletta | Madhav Goel | Michael Hinczewski | Giuseppe Strangi
Source: Advanced Materials (review, 2022-05-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chirality in Light–Matter Interaction The scientific effort to control the interaction between light and matter has grown exponentially in the last 2 decades. This growth has been aided by the development of scientific and technological tools enabling the manipulation of light at deeply sub-wavelength scales, unlocking a large variety of novel phenomena spanning traditionally distant research areas. Here, the role of chirality in light-matter interactions is reviewed by providing a broad overview of its properties, materials, and applications. A perspective on future developments is highlighted, including the growing role of machine learning in designing advanced chiroptical materials to enhance and control light-matter interactions across several scales. Chirality (physics) ; Nanotechnology ; Perspective (graphical) ; Variety (cybernetics) ; Materials science ; Engineering physics ; Computer science ; Physics ; Artificial intelligence ; Particle physics Metamaterials and Metasurfaces Applications ; Strong Light-Matter Interactions ; Random lasers and scattering media
Authors: Paweł Piotr Michałowski | Mark Anayee | Tyler S. Mathis | Sylwia Kozdra | Adrianna Wójcik | Kanit Hantanasirisakul | I. Jóźwik | Anna Piątkowska | M. Możdżonek | A. Malinowska | Ryszard Diduszko | Edyta Wierzbicka | Yury Gogotsi
Source: Nature Nanotechnology (article, 2022-09-22)
Field: Materials Science — Materials Chemistry

Oxycarbide MXenes and MAX phases identification using monoatomic layer-by-layer analysis with ultralow-energy secondary-ion mass spectrometry MXenes ; Layer (electronics) ; Secondary ion mass spectrometry ; Mass spectrometry ; Materials science ; Ion ; Monatomic gas ; Static secondary-ion mass spectrometry ; Analytical Chemistry (journal) ; Nanotechnology ; Chemistry ; Chromatography MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene and Nanomaterials Applications
Authors: Kun Luo | Bing Liu | Wentao Hu | Xiao Dong | Yanbin Wang | Quan Huang | Yufei Gao | Lei Sun | Zhisheng Zhao | Yingju Wu | Yang Zhang | Mengdong Ma | Xiang‐Feng Zhou | Julong He | Dongli Yu | Zhongyuan Liu | Bo Xu | Yongjun Tian
Source: Nature (article, 2022-07-06)
Field: Materials Science — Materials Chemistry

Coherent interfaces govern direct transformation from graphite to diamond Understanding the direct transformation from graphite to diamond has been a long-standing challenge with great scientific and practical importance. Previously proposed transformation mechanisms<sup>1-3</sup>, based on traditional experimental observations that lacked atomistic resolution, cannot account for the complex nanostructures occurring at graphite-diamond interfaces during the transformation<sup>4,5</sup>. Here we report the identification of coherent graphite-diamond interfaces, which consist of four basic structural motifs, in partially transformed graphite samples recovered from static compression, using high-angle annular dark-field scanning transmission electron microscopy. These observations provide insight into possible pathways of the transformation. Theoretical calculations confirm that transformation through these coherent interfaces is energetically favoured compared with those through other paths previously proposed<sup>1-3</sup>. The graphite-to-diamond transformation is governed by the formation of nanoscale coherent interfaces (diamond nucleation), which, under static compression, advance to consume the remaining graphite (diamond growth). These results may also shed light on transformation mechanisms of other carbon materials and boron nitride under different synthetic conditions. Diamond ; Graphite ; Nucleation ; Materials science ; Material properties of diamond ; Boron nitride ; Chemical physics ; Transformation (genetics) ; Nanotechnology ; Composite material ; Chemistry ; Physics ; Thermodynamics Diamond and Carbon-based Materials Research ; Advanced Materials Characterization Techniques ; High-pressure geophysics and materials
Authors: Niklas W. A. Gebauer | Michael Gastegger | Stefaan S. P. Hessmann | Klaus‐Robert Müller | Kristof T. Schütt
Source: Nature Communications (article, 2022-02-21)
Field: Materials Science — Materials Chemistry

Inverse design of 3d molecular structures with conditional generative neural networks The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a conditional generative neural network for 3d molecular structures with specified chemical and structural properties. This approach is agnostic to chemical bonding and enables targeted sampling of novel molecules from conditional distributions, even in domains where reference calculations are sparse. We demonstrate the utility of our method for inverse design by generating molecules with specified motifs or composition, discovering particularly stable molecules, and jointly targeting multiple electronic properties beyond the training regime. Computer science ; Artificial neural network ; Generative grammar ; Inverse ; Conditional probability distribution ; Molecule ; Generative model ; Artificial intelligence ; Machine learning ; Biological system ; Theoretical computer science ; Chemistry ; Mathematics ; Biology Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Sylwia Dworakowska | Francesca Lorandi | Adam Gorczyński | Krzysztof Matyjaszewski
Source: Advanced Science (review, 2022-02-17)
Field: Chemistry — Organic Chemistry

Toward Green Atom Transfer Radical Polymerization: Current Status and Future Challenges Reversible-deactivation radical polymerizations (RDRPs) have revolutionized synthetic polymer chemistry. Nowadays, RDRPs facilitate design and preparation of materials with controlled architecture, composition, and functionality. Atom transfer radical polymerization (ATRP) has evolved beyond traditional polymer field, enabling synthesis of organic-inorganic hybrids, bioconjugates, advanced polymers for electronics, energy, and environmentally relevant polymeric materials for broad applications in various fields. This review focuses on the relation between ATRP technology and the 12 principles of green chemistry, which are paramount guidelines in sustainable research and implementation. The green features of ATRP are presented, discussing the environmental and/or health issues and the challenges that remain to be overcome. Key discoveries and recent developments in green ATRP are highlighted, while providing a perspective for future opportunities in this area. Atom-transfer radical-polymerization ; Nanotechnology ; Green chemistry ; Radical polymerization ; Atom economy ; Polymer ; Materials science ; Combinatorial chemistry ; Chemistry ; Polymerization ; Organic chemistry ; Supramolecular chemistry ; Catalysis ; Molecule Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Antimicrobial agents and applications
Authors: Miral Al Sharabati | Rana Sabouni | Ghaleb A. Husseini
Source: Nanomaterials (review, 2022-01-16)
Field: Chemistry — Inorganic Chemistry

Biomedical Applications of Metal−Organic Frameworks for Disease Diagnosis and Drug Delivery: A Review Metal-organic frameworks (MOFs) are a novel class of porous hybrid organic-inorganic materials that have attracted increasing attention over the past decade. MOFs can be used in chemical engineering, materials science, and chemistry applications. Recently, these structures have been thoroughly studied as promising platforms for biomedical applications. Due to their unique physical and chemical properties, they are regarded as promising candidates for disease diagnosis and drug delivery. Their well-defined structure, high porosity, tunable frameworks, wide range of pore shapes, ultrahigh surface area, relatively low toxicity, and easy chemical functionalization have made them the focus of extensive research. This review highlights the up-to-date progress of MOFs as potential platforms for disease diagnosis and drug delivery for a wide range of diseases such as cancer, diabetes, neurological disorders, and ocular diseases. A brief description of the synthesis methods of MOFs is first presented. Various examples of MOF-based sensors and DDSs are introduced for the different diseases. Finally, the challenges and perspectives are discussed to provide context for the future development of MOFs as efficient platforms for disease diagnosis and drug delivery systems. Nanotechnology ; Drug delivery ; Metal-organic framework ; Context (archaeology) ; Computer science ; Materials science ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics
Authors: Dana Bishara | Yuxi Xie | Wing Kam Liu | Shaofan Li
Source: Archives of Computational Methods in Engineering (review, 2022-08-05)
Field: Materials Science — Materials Chemistry

A State-of-the-Art Review on Machine Learning-Based Multiscale Modeling, Simulation, Homogenization and Design of Materials Multiscale modeling ; Homogenization (climate) ; Computer science ; Computational mechanics ; Computational model ; Artificial intelligence ; Modeling and simulation ; Machine learning ; Computational simulation ; Computational intelligence ; Computational science ; Simulation ; Finite element method ; Engineering Machine Learning in Materials Science ; Composite Material Mechanics ; Topology Optimization in Engineering
Authors: Tongqi Wen | Linfeng Zhang | Handong Wang | E Weinan | David J. Srolovitz
Source: Materials Futures (article, 2022-04-19)
Field: Materials Science — Materials Chemistry

Deep potentials for materials science Abstract To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials, a new class of descriptions of atomic interactions has emerged and been widely applied; i.e. machine learning potentials (MLPs). One recently developed type of MLP is the deep potential (DP) method. In this review, we provide an introduction to DP methods in computational materials science. The theory underlying the DP method is presented along with a step-by-step introduction to their development and use. We also review materials applications of DPs in a wide range of materials systems. The DP Library provides a platform for the development of DPs and a database of extant DPs. We discuss the accuracy and efficiency of DPs compared with ab initio methods and empirical potentials. Extant taxon ; Computer science ; Ab initio ; Range (aeronautics) ; Interatomic potential ; Computational science ; Artificial intelligence ; Computational chemistry ; Materials science ; Molecular dynamics ; Physics ; Chemistry ; Quantum mechanics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques
Authors: Ziyang Zhou | Jin Cui | Shunli Wu | Zhen Geng | Jiacan Su
Source: Theranostics (review, 2022-01-01)
Field: Materials Science — Biomaterials

Silk fibroin-based biomaterials for cartilage/osteochondral repair Osteoarthritis (OA) is a common joint disease with a high disability rate. In addition, OA not only causes great physiological and psychological harm to patients, but also puts great pressure on the social healthcare system. Pathologically, the disintegration of cartilage and the lesions of subchondral bone are related to OA. Currently, tissue engineering, which is expected to overcome the defects of existing treatment methods, had a lot of research in the field of cartilage/osteochondral repair. Silk fibroin (SF), as a natural macromolecular material with good biocompatibility, unique mechanical properties, excellent processability and degradability, holds great potential in the field of tissue engineering. Nowadays, SF had been prepared into various materials to adapt to the demands of cartilage/osteochondral repair. SF-based biomaterials can also be functionally modified to enhance repair performance further. In this review, the preparation methods, types, structures, mechanical properties, and functional modifications of SF-based biomaterials used for cartilage/osteochondral repair are summarized and discussed. We hope that this review will provide a reference for the design and development of SF-based biomaterials in cartilage/osteochondral repair field. Fibroin ; Cartilage ; Biomedical engineering ; Osteoarthritis ; Tissue engineering ; Biocompatibility ; Materials science ; Biomaterial ; Articular cartilage ; SILK ; Medicine ; Pathology ; Anatomy ; Composite material Silk-based biomaterials and applications ; Periodontal Regeneration and Treatments ; Osteoarthritis Treatment and Mechanisms