jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Manzhang Xu | Bijun Tang | Yuhao Lu | Chao Zhu | Qianbo Lu | Lu Zheng | Jingyu Zhang | Nannan Han | Weidong Fang | Yuxi Guo | Jun Di | Pin Song | Yongmin He | Lixing Kang | Zhang Zhi-yong | Wu Zhao | Cuntai Guan | Xuewen Wang | Zheng Liu
Source: Journal of the American Chemical Society (article, 2021-10-04)
Field: Materials Science — Materials Chemistry

Machine Learning Driven Synthesis of Few-Layered WTe<sub>2</sub> with Geometrical Control Reducing the lateral scale of two-dimensional (2D) materials to one-dimensional (1D) has attracted substantial research interest not only to achieve competitive electronic applications but also for the exploration of fundamental physical properties. Controllable synthesis of high-quality 1D nanoribbons (NRs) is thus highly desirable and essential for further study. Here, we report the implementation of supervised machine learning (ML) for the chemical vapor deposition (CVD) synthesis of high-quality quasi-1D few-layered WTe<sub>2</sub> NRs. Feature importance analysis indicates that H<sub>2</sub> gas flow rate has a profound influence on the formation of WTe<sub>2</sub>, and the source ratio governs the sample morphology. Notably, the growth mechanism of 1T' few-layered WTe<sub>2</sub> NRs is further proposed, which provides new insights for the growth of intriguing 2D and 1D tellurides and may inspire the growth strategies for other 1D nanostructures. Our findings suggest the effectiveness and capability of ML in guiding the synthesis of 1D nanostructures, opening up new opportunities for intelligent materials development. Nanostructure ; Nanotechnology ; Chemical vapor deposition ; Chemistry ; Quality (philosophy) ; Scale (ratio) ; Deposition (geology) ; Control (management) ; Artificial intelligence ; Computer science ; Materials science ; Geology ; Physics Machine Learning in Materials Science ; 2D Materials and Applications ; Electronic and Structural Properties of Oxides
Authors: Alexander E. Mayer | Vasiliy S. Krasnikov | Victor V. Pogorelko
Source: International Journal of Plasticity (article, 2021-02-16)
Field: Materials Science — Materials Chemistry

Dislocation nucleation in Al single crystal at shear parallel to (111) plane: Molecular dynamics simulations and nucleation theory with artificial neural networks Nucleation ; Materials science ; Burgers vector ; Dislocation ; Simple shear ; Critical resolved shear stress ; Stacking-fault energy ; Shear modulus ; Molecular dynamics ; Condensed matter physics ; Shear (geology) ; Plasticity ; Shear stress ; Slip (aerodynamics) ; Elastic energy ; Thermodynamics ; Physics ; Shear rate ; Composite material Microstructure and mechanical properties ; Ion-surface interactions and analysis ; Metal and Thin Film Mechanics
Authors: Drew Vecchio | Samuel H. Mahler | Mark D. Hammig | Nicholas A. Kotov
Source: ACS Nano (article, 2021-07-27)
Field: Materials Science — Polymers and Plastics

Structural Analysis of Nanoscale Network Materials Using Graph Theory Many materials with remarkable properties are structured as percolating nanoscale networks (PNNs). The design of this rapidly expanding family of composites and nanoporous materials requires a unifying approach for their structural description. However, their complex aperiodic architectures are difficult to describe using traditional methods that are tailored for crystals. Another problem is the lack of computational tools that enable one to capture and enumerate the patterns of stochastically branching fibrils that are typical for these composites. Here, we describe a computational package, <i>StructuralGT</i>, to automatically produce a graph theoretical (GT) description of PNNs from various micrographs that addresses both challenges. Using nanoscale networks formed by aramid nanofibers as examples, we demonstrate rapid structural analysis of PNNs with 13 GT parameters. Unlike qualitative assessments of physical features employed previously, <i>StructuralGT</i> allows researchers to quantitatively describe the complex structural attributes of percolating networks enumerating the network's morphology, connectivity, and transfer patterns. The accurate conversion and analysis of micrographs was obtained for various levels of noise, contrast, focus, and magnification, while a graphical user interface provides accessibility. In perspective, the calculated GT parameters can be correlated to specific material properties of PNNs (<i>e</i>.<i>g</i>., ion transport, conductivity, stiffness) and utilized by machine learning tools for effectual materials design. Nanotechnology ; Computer science ; Materials science ; Nanoscopic scale ; Aperiodic graph ; Nanomanufacturing ; Nanofiber ; Graph theory ; Biological system ; Mathematics Conducting polymers and applications ; Machine Learning in Materials Science ; Supramolecular Self-Assembly in Materials
Authors: Soo Jin Kim | Jae‐Seung Jeong | Ho Won Jang | Hyunjung Yi | Hoichang Yang | Hyunsu Ju | Jung Ah Lim
Source: Advanced Materials (article, 2021-05-24)
Field: Materials Science — Polymers and Plastics

Dendritic Network Implementable Organic Neurofiber Transistors with Enhanced Memory Cyclic Endurance for Spatiotemporal Iterative Learning Dendritic network implementable organic neurofiber transistors with enhanced memory cyclic endurance for spatiotemporal iterative learning are proposed. The architecture of the fibrous organic electrochemical transistors consisting of a double-stranded assembly of electrode microfibers and an iongel gate insulator enables the highly sensitive multiple implementation of synaptic junctions via simple physical contact of gate-electrode microfibers, similar to the dendritic connections of a biological neuron fiber. In particular, carboxylic-acid-functionalized polythiophene as a semiconductor channel material provides stable gate-field-dependent multilevel memory characteristics with long-term stability and cyclic endurance, unlike the conventional poly(alkylthiophene)-based neuromorphic electrochemical transistors, which exhibit short retention and unstable endurance. The dissociation of the carboxylic acid of the polythiophene enables reversible doping and dedoping of the polythiophene channel by effectively stabilizing the ions that penetrate the channel during potentiation and depression cycles, leading to the reliable cyclic endurance of the device. The synaptic weight of the neurofiber transistors with a dendritic network maintains the state levels stably and is independently updated with each synapse connected with the presynaptic neuron to a specific state level. Finally, the neurofiber transistor demonstrates successful speech recognition based on iterative spiking neural network learning in the time domain, showing a substantial recognition accuracy of 88.9%. Materials science ; Neuromorphic engineering ; Transistor ; Electrode ; Computer science ; Optoelectronics ; Nanotechnology ; Artificial neural network ; Artificial intelligence ; Electrical engineering ; Voltage ; Chemistry Conducting polymers and applications ; Advanced Memory and Neural Computing ; Perovskite Materials and Applications
Authors: L. Sun | Yuxing Zhou | Xudong Wang | Yuhan Chen | Volker L. Deringer | Riccardo Mazzarello | Wei Zhang
Source: npj Computational Materials (article, 2021-02-08)
Field: Materials Science — Materials Chemistry

Ab initio molecular dynamics and materials design for embedded phase-change memory Abstract The Ge 2 Sb 2 Te 5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room temperature. However widely used, this composition is not suitable for embedded memories—for example, for automotive applications, which require very high working temperatures above 300 °C. Ge–Sb–Te alloys with higher Ge content, most prominently Ge 2 Sb 1 Te 2 (‘212’), have been studied as suitable alternatives, but their atomic structures and structure–property relationships have remained widely unexplored. Here, we report comprehensive first-principles simulations that give insight into those emerging materials, located on the compositional tie-line between Ge 2 Sb 1 Te 2 and elemental Ge, allowing for a direct comparison with the established Ge 2 Sb 2 Te 5 material. Electronic-structure computations and smooth overlap of atomic positions (SOAP) similarity analyses explain the role of excess Ge content in the amorphous phases. Together with energetic analyses, a compositional threshold is identified for the viability of a homogeneous amorphous phase (‘zero bit’), which is required for memory applications. Based on the acquired knowledge at the atomic scale, we provide a materials design strategy for high-performance embedded phase-change memories with balanced speed and stability, as well as potentially good cycling capability. Amorphous solid ; Materials science ; Homogeneous ; Phase (matter) ; Atomic units ; Molecular dynamics ; Ab initio ; Phase-change memory ; Alloy ; Nanotechnology ; Crystallography ; Chemistry ; Thermodynamics ; Computational chemistry ; Physics ; Metallurgy Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Crystal Structures and Properties
Authors: Kejun Hu | Kanty Rabenorosoa | Morvan Ouisse
Source: Frontiers in Robotics and AI (review, 2021-07-02)
Field: Materials Science — Materials Chemistry

A Review of SMA-Based Actuators for Bidirectional Rotational Motion: Application to Origami Robots Shape memory alloys (SMAs) are a group of metallic alloys capable of sustaining large inelastic strains that can be recovered when subjected to a specific process between two distinct phases. Regarding their unique and outstanding properties, SMAs have drawn considerable attention in various domains and recently became appropriate candidates for origami robots, that require bi-directional rotational motion actuation with limited operational space. However, longitudinal motion-driven actuators are frequently investigated and commonly mentioned, whereas studies in SMA-based rotational motion actuation is still very limited in the literature. This work provides a review of different research efforts related to SMA-based actuators for bi-directional rotational motion (BRM), thus provides a survey and classification of current approaches and design tools that can be applied to origami robots in order to achieve shape-changing. For this purpose, analytical tools for description of actuator behaviour are presented, followed by characterisation and performance prediction. Afterward, the actuators' design methods, sensing, and controlling strategies are discussed. Finally, open challenges are discussed. Actuator ; SMA* ; Rotation around a fixed axis ; Computer science ; Robot ; Motion (physics) ; Process (computing) ; Rotation (mathematics) ; Motion control ; Shape-memory alloy ; Mechanical engineering ; Artificial intelligence ; Control engineering ; Engineering ; Algorithm Shape Memory Alloy Transformations ; Advanced Materials and Mechanics ; Soft Robotics and Applications
Authors: Mohammad Doroudian | Mohammad H. Azhdari | Nima Goodarzi | David O’Sullivan | Seamas C. Donnelly
Source: Pharmaceutics (review, 2021-11-20)
Field: Materials Science — Biomaterials

Smart Nanotherapeutics and Lung Cancer Lung cancer is a significant health problem worldwide. Unfortunately, current therapeutic strategies lack a sufficient level of specificity and can harm adjacent healthy cells. Consequently, to address the clinical need, novel approaches to improve treatment efficiency with minimal side effects are required. Nanotechnology can substantially contribute to the generation of differentiated products and improve patient outcomes. Evidence from previous research suggests that nanotechnology-based drug delivery systems could provide a promising platform for the targeted delivery of traditional chemotherapeutic drugs and novel small molecule therapeutic agents to treat lung cancer cells more effectively. This has also been found to improve the therapeutic index and reduce the required drug dose. Nanodrug delivery systems also provide precise control over drug release, resulting in reduced toxic side effects, controlled biodistribution, and accelerated effects or responses. This review highlights the most advanced and novel nanotechnology-based strategies, including targeted nanodrug delivery systems, stimuli-responsive nanoparticles, and bio-nanocarriers, which have recently been employed in preclinical and clinical investigations to overcome the current challenges in lung cancer treatments. Nanocarriers ; Drug delivery ; Medicine ; Lung cancer ; Therapeutic index ; Drug ; Targeted drug delivery ; Nanomedicine ; Cancer ; Nanotechnology ; Biodistribution ; Pharmacology ; Biology ; Oncology ; Materials science ; Nanoparticle ; Biotechnology ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Ανδρέας Μασούρας | Ioannis Karaouzas | Elias Dimitriou | George Tsirtsis | Evangelia Smeti
Source: Water (article, 2021-02-12)
Field: Materials Science — Biomaterials

Benthic Diatoms in River Biomonitoring—Present and Future Perspectives within the Water Framework Directive The European Water Framework Directive 2000/60/EC (WFD) has been implemented over the past 20 years, using physicochemical, biological and hydromorphological elements to assess the ecological status of surface waters. Benthic diatoms (i.e., phytobenthos) are one of the most common biological quality elements (BQEs) used in surface water monitoring and are particularly successful in detecting eutrophication, organic pollution and acidification. Herein, we reviewed their implementation in river biomonitoring for the purposes of the WFD, highlighting their advantages and disadvantages over other BQEs, and we discuss recent advances that could be applied in future biomonitoring. Until now, phytobenthos have been intercalibrated by the vast majority (26 out of 28) of EU Member States (MS) in 54% of the total water bodies assessed and was the most commonly used BQE after benthic invertebrates (85% of water bodies), followed by fish (53%), macrophytes (27%) and phytoplankton (4%). To meet the WFD demands, numerous taxonomy-based quality indices have been developed among MS, presenting, however, uncertainties possibly related to species biogeography. Recent development of different types of quality indices (trait-based, DNA sequencing and predictive modeling) could provide more accurate results in biomonitoring, but should be validated and intercalibrated among MS before their wide application in water quality assessments. Biomonitoring ; Water Framework Directive ; Benthic zone ; Environmental science ; Water quality ; Macrophyte ; Surface water ; Eutrophication ; Ecology ; Biology ; Nutrient ; Environmental engineering Diatoms and Algae Research ; Aquatic Invertebrate Ecology and Behavior ; Freshwater macroinvertebrate diversity and ecology
Authors: Chenquan Ni | Qiming Liu | Zhong Ren | Huiqin Hu | Baihe Sun | Chang Liu | Penghui Shao | Liming Yang | Spyros G. Pavlostathis | Xubiao Luo
Source: Journal of environmental chemical engineering (article, 2021-10-29)
Field: Chemistry — Analytical Chemistry

Selective removal and recovery of La(III) using a phosphonic-based ion imprinted polymer: Adsorption performance, regeneration, and mechanism Adsorption ; Desorption ; Selectivity ; Lanthanum ; Chemistry ; Sorption ; Diffusion ; X-ray photoelectron spectroscopy ; Polymer ; Chromatography ; Chemical engineering ; Inorganic chemistry ; Catalysis ; Organic chemistry Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Geochemistry and Elemental Analysis
Authors: Abdelghani Hsini | Yassine Naciri | Asmae Bouziani | Nouh Aarab | Abdelilah Essekri | Abdelaziz Imgharn | Mohamed Laabd | J.A. Navı́o | F. Puga | Rajae Lakhmiri | Abdallah Albourine
Source: RSC Advances (article, 2021-01-01)
Field: Materials Science — Polymers and Plastics

Polyaniline coated tungsten trioxide as an effective adsorbent for the removal of orange G dye from aqueous media In this work, the core-shell PANI@WO<sub>3</sub> composite was obtained from the reaction of aniline monomer polymerization with WO<sub>3</sub> particles; sodium persulfate was used as an oxidant. Various analytical techniques such as scanning electron microscopy (SEM-EDS), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Brunauer-Emmett-Teller (BET), and X-ray photoelectron spectroscopy (XPS) were used to characterize the as-prepared PANI@WO<sub>3</sub> adsorbent, which well confirmed that the WO<sub>3</sub> particles were coated by polyaniline polymer. The PANI@WO<sub>3</sub> composite was tested as an adsorbent to remove reactive orange G (OG) for the first time. pH, adsorbent dose, contact time, initial dye concentration, and temperature were systematically investigated in order to study their effect on the adsorption process. The experimental findings showed that the PANI@WO<sub>3</sub> composite has considerable potential to remove an aqueous OG dye. Langmuir and Freundlich's models were used to analyze the equilibrium isotherms of OG dye adsorption on the PANI@WO<sub>3</sub> composite. As a result, the best correlation of the experimental data was provided by the Langmuir model, and the maximum capacity of adsorption was 226.50 mg g<sup>-1</sup>. From a thermodynamic point of view, the OG dye adsorption process occurred spontaneously and endothermically. Importantly, PANI@WO<sub>3</sub> still exhibited an excellent adsorption capability after four regeneration cycles, indicating the potential reusability of the PANI@WO<sub>3</sub> composite. These results indicate that the as prepared PANI@WO<sub>3</sub> composite could be employed as an efficient adsorbent and was much better than the parent material adsorption of OG dye. Polyaniline ; Adsorption ; Freundlich equation ; Materials science ; Fourier transform infrared spectroscopy ; X-ray photoelectron spectroscopy ; Langmuir adsorption model ; Chemical engineering ; Aqueous solution ; Composite number ; Langmuir ; Methyl orange ; Nuclear chemistry ; Polymerization ; Chemistry ; Polymer ; Composite material ; Organic chemistry ; Photocatalysis Conducting polymers and applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Jun Chu | Yanxia Wang | Faping Zhong | Xiangming Feng | Weihua Chen | Xinping Ai | Hanxi Yang | Yuliang Cao
Source: EcoMat (article, 2021-08-07)
Field: Materials Science — Materials Chemistry

Metal/<scp>covalent‐organic</scp> frameworks for electrochemical energy storage applications Abstract Many renewable energy technologies, especially batteries and supercapacitors, require effective electrode materials for energy storage and conversion. For such applications, metal‐organic frameworks (MOFs) and covalent‐organic frameworks (COFs) have been recently emerged as promising candidates. Their high surface area, organized channel, and multiple functions make them highly versatile and flexible as electrodes, electrolytes, and electrocatalysts in electrochemical energy storage (EES) systems. In addition, many MOFs/COFs‐derived materials tend to possess high conductivity and diverse nanoarchitecture, and can also serve as high‐performance electrodes. In this review, we summarize the extensive potentials of both frameworks and their derivatives in a range of devices, including lithium/sodium ion, lithium‐sulfur, lithium‐oxygen batteries, and supercapacitors. In addition, we discuss the remaining challenges in this area and propose potential solutions for them as well as outline a few possible directions for further development for EES applications. image Supercapacitor ; Energy storage ; Electrochemical energy storage ; Nanotechnology ; Materials science ; Electrochemistry ; Electrolyte ; Metal-organic framework ; Lithium (medication) ; Electrochemical energy conversion ; Electrode ; Chemistry ; Adsorption Covalent Organic Framework Applications ; Advanced battery technologies research ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Ernesto III Paruli | Olivier Soppera | Karsten Haupt | Carlo Gonzato
Source: ACS Applied Polymer Materials (article, 2021-09-30)
Field: Chemistry — Analytical Chemistry

Photopolymerization and Photostructuring of Molecularly Imprinted Polymers Over the past few decades, molecularly imprinted polymers (MIPs) have become extremely attractive materials for biomimetic molecular recognition due to their excellent affinity and specificity, combined with robustness, easy engineering, and competitive costs. MIPs are synthetic antibody mimics obtained by the synthesis of 3D polymer networks around template molecules, thus generating specific binding cavities. Numerous efforts have been made to improve the performances and the versatility of MIPs, with a special focus on ways to control their size, morphology, and physical form for a given application. Gaining control over these parameters has allowed MIPs to adopt a defined micro- and nanostructure, providing access to nanocomposites and micro/nanosystems, with fine-tuned properties, which become critical for modern applications ranging from chemical sensing to bioimaging and medical therapy. In this rich and complex context, light as a cheap and versatile source of energy has emerged as a powerful tool for structuring MIPs. This review presents the most recent advances on structuring MIPs at the nano/microscale, using light as a stimulus to trigger the polymerization process. Thus, after a general introduction on radical polymerization of MIPs, with a special emphasis on photopolymerization by UV and visible light, the reader will be presented with ways of structuring MIPs by processes that are inherently spatially confined, such as localized photopolymerization and lithographic techniques, supported by representative examples and complemented with a final outlook on future trends in this field. Photopolymer ; Molecularly imprinted polymer ; Nanotechnology ; Materials science ; Microscale chemistry ; Polymerization ; Structuring ; Polymer ; Context (archaeology) ; Computer science ; Chemistry Analytical chemistry methods development ; Innovative Microfluidic and Catalytic Techniques Innovation ; Microfluidic and Capillary Electrophoresis Applications
Authors: Ilma Jahović | You‐Quan Zou | Simone Adorinni | Jonathan R. Nitschke | Silvia Marchesan
Source: Matter (article, 2021-07-01)
Field: Materials Science — Biomaterials

Cages meet gels: Smart materials with dual porosity Porosity ; Dual (grammatical number) ; Materials science ; Composite material ; Art Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials