jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Beatriz G. del Rio | Brandon K. Phan | Rampi Ramprasad
Source: npj Computational Materials (article, 2023-08-29)
Field: Materials Science — Materials Chemistry

A deep learning framework to emulate density functional theory Abstract Density functional theory (DFT) has been a critical component of computational materials research and discovery for decades. However, the computational cost of solving the central Kohn–Sham equation remains a major obstacle for dynamical studies of complex phenomena at-scale. Here, we propose an end-to-end machine learning (ML) model that emulates the essence of DFT by mapping the atomic structure of the system to its electronic charge density, followed by the prediction of other properties such as density of states, potential energy, atomic forces, and stress tensor, by using the atomic structure and charge density as input. Our deep learning model successfully bypasses the explicit solution of the Kohn-Sham equation with orders of magnitude speedup (linear scaling with system size with a small prefactor), while maintaining chemical accuracy. We demonstrate the capability of this ML-DFT concept for an extensive database of organic molecules, polymer chains, and polymer crystals. Density functional theory ; Kohn–Sham equations ; Tensor (intrinsic definition) ; Speedup ; Scaling ; Cauchy stress tensor ; Linear scale ; Obstacle ; Computer science ; Statistical physics ; Charge (physics) ; Materials science ; Physics ; Artificial intelligence ; Computational science ; Computational chemistry ; Chemistry ; Quantum mechanics ; Mathematics ; Parallel computing ; Geometry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Crystallography and molecular interactions
Authors: M. Aminul Haque | Bing Chen | Abul Kashem | Tanvir Qureshi | A. A. Masrur Ahmed
Source: Materials Today Communications (article, 2023-02-03)
Field: Materials Science — Materials Chemistry

Hybrid intelligence models for compressive strength prediction of MPC composites and parametric analysis with SHAP algorithm Parametric statistics ; Process (computing) ; Adaptability ; Computer science ; Compressive strength ; Cementitious ; Artificial intelligence ; Algorithm ; Predictive modelling ; Machine learning ; Materials science ; Mathematics ; Cement ; Statistics ; Composite material Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research ; Innovative concrete reinforcement materials
Authors: Praveen Kumar Kanti | Ankush Parmanand Shrivastav | Prabhakar Sharma | M.P. Maiya
Source: International Journal of Hydrogen Energy (article, 2023-04-13)
Field: Materials Science — Materials Chemistry

Thermal performance enhancement of metal hydride reactor for hydrogen storage with graphene oxide nanofluid: Model prediction with machine learning Nanofluid ; Multiphysics ; Hydrogen storage ; Materials science ; Hydrogen ; Heat transfer ; Hydride ; Oxide ; Graphene ; Nuclear engineering ; Heat transfer enhancement ; Chemical engineering ; Thermodynamics ; Chemistry ; Metal ; Nanotechnology ; Nanoparticle ; Metallurgy ; Heat transfer coefficient ; Organic chemistry ; Engineering ; Finite element method Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Nanomaterials for catalytic reactions
Authors: Dragos Neagu | John T. S. Irvine | Jiayue Wang | Bilge Yildiz | Alexander Karl Opitz | Jürgen Fleig | Yuhao Wang | Jiapeng Liu | Longyun Shen | Francesco Ciucci | Brian A. Rosen | Yongchun Xiao | Kui Xie | Guangming Yang | Zongping Shao | Yubo Zhang | Jakob Reinke | Travis Anthony Schmauss | Scott A. Barnett | Roelf Maring | Vasileios Kyriakou | Usman Mushtaq | Mihalis N. Tsampas | Youdong Kim | Ryan O’Hayre | Alfonso J. Carrillo | Thomas Ruh | Lorenz Lindenthal | Florian Schrenk | Christoph Rameshan | Evangelos I. Papaioannou | Kalliopi Kousi | Ian S. Metcalfe | Xiaoxiang Xu | Gang Liu
Source: Journal of Physics Energy (article, 2023-04-28)
Field: Materials Science — Materials Chemistry

Roadmap on exsolution for energy applications Abstract Over the last decade, exsolution has emerged as a powerful new method for decorating oxide supports with uniformly dispersed nanoparticles for energy and catalytic applications. Due to their exceptional anchorage, resilience to various degradation mechanisms, as well as numerous ways in which they can be produced, transformed and applied, exsolved nanoparticles have set new standards for nanoparticles in terms of activity, durability and functionality. In conjunction with multifunctional supports such as perovskite oxides, exsolution becomes a powerful platform for the design of advanced energy materials. In the following sections, we review the current status of the exsolution approach, seeking to facilitate transfer of ideas between different fields of application. We also explore future directions of research, particularly noting the multi-scale development required to take the concept forward, from fundamentals through operando studies to pilot scale demonstrations. Computer science ; Resilience (materials science) ; Nanotechnology ; Scale (ratio) ; Nanoparticle ; Materials science ; Oxide ; Systems engineering ; Engineering ; Physics Electronic and Structural Properties of Oxides ; Catalytic Processes in Materials Science ; Advancements in Solid Oxide Fuel Cells
Authors: Weitong Ding | Jing Lu | Xiao Tang | Liangzhi Kou | Lei Liu
Source: ACS Omega (review, 2023-02-09)
Field: Materials Science — Materials Chemistry

Ferroelectric Materials and Their Applications in Activation of Small Molecules The demand for renewable and environmentally friendly energy sources has attracted extensive research on high-performance catalysts. Ferroelectrics, a class of materials with switchable polarization, are unique and promising catalyst candidates due to the significant effects of polarization on surface chemistry and physics. The band bending at the ferroelectric/semiconductor interface induced by the polarization flip promotes charge separation and transfer, thereby enhancing the photocatalytic performance. More importantly, the reactants can be selectively adsorbed on the surface of ferroelectric materials depending on the polarization direction, which can effectively lift the basic limitations as imposed by Sabatier's principle on catalytic activity. This Review summarizes the latest developments of ferroelectric materials and introduces ferroelectric-related catalytic applications. The possible research directions of 2D ferroelectric materials in chemical catalysis are discussed at the end. The Review is expected to inspire extensive research interests from physical, chemical, and materials science communities. Ferroelectricity ; Materials science ; Polarization (electrochemistry) ; Nanotechnology ; Semiconductor ; Catalysis ; Photocatalysis ; Engineering physics ; Optoelectronics ; Chemistry ; Physics ; Dielectric ; Organic chemistry ; Physical chemistry MXene and MAX Phase Materials ; Perovskite Materials and Applications ; Advanced Photocatalysis Techniques
Authors: Prashik S. Gaikwad | Kunal Mondal | Yun Kyung Shin | Adri C. T. van Duin | Gorakh Pawar
Source: npj Computational Materials (article, 2023-08-21)
Field: Materials Science — Materials Chemistry

Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective Abstract To reduce global warming, many countries are shifting to sustainable energy production systems. Solid oxide electrolysis cells (SOECs) are being considered due to their high hydrogen generation efficiency. However, low faradaic efficiency in scaling SOEC technology affects costs and limits large-scale adoption of hydrogen as fuel. This review covers SOECs’ critical aspects: current state-of-the-art anode, cathode, and electrolyte materials, operational and materials parameters affecting faradaic efficiency, and computational modeling techniques to resolve bottlenecks affecting SOEC faradaic efficiency. Faraday efficiency ; Electrolysis ; Anode ; Electrolyte ; Materials science ; Oxide ; Cathode ; Process engineering ; Current (fluid) ; Environmental science ; Thermodynamics ; Chemistry ; Physics ; Electrode ; Engineering ; Electrical engineering ; Metallurgy Advancements in Solid Oxide Fuel Cells ; Chemical Looping and Thermochemical Processes ; Catalysis and Oxidation Reactions
Authors: Yuanyuan Gao | Jacques Lalevée | Angélique Simon‐Masseron
Source: Advanced Materials Technologies (article, 2023-07-11)
Field: Materials Science — Materials Chemistry

An Overview on 3D Printing of Structured Porous Materials and Their Applications Abstract Porous materials play an essential role in chemical processes such as catalysis, adsorption, and in emerging technologies for electronic materials, light harvesting, and energy transfer. By far, zeolites have contributed most to industrial development. Other porous solid such as activated carbon, metal–organic frameworks, covalent organic frameworks, and porous coordination polymers also have been studied by researchers in the past two decades. The use of porous solids is set to grow in the future, and so is the need to fabricate them into more complex and diverse geometries for a variety of applications. Additive manufacturing, also known as 3D printing, has provided the possibility to shape the materials into desired forms, which offers many advantages over their traditional configurations. Structured catalysts, for example, can help to overcome the drawbacks of conventional packed catalyst bed‐like mass or heat transfer limitations and high pressure drop. This review focuses on the latest advances as well as the current challenges in 3D printing of the porous solids. This article aims to contribute to the shape engineering of porous solids and provide a better understanding of their formulations, structures, techniques, properties, and applications. Porosity ; Nanotechnology ; 3D printing ; Materials science ; Porous medium ; Transfer printing ; Process engineering ; Engineering ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Sumner B. Harris | Yu‐Chuan Lin | Alexander A. Puretzky | Liangbo Liang | Ondrej Dyck | Tom Berlijn | Gyula Eres | Christopher M. Rouleau | Kai Xiao | David B. Geohegan
Source: ACS Nano (article, 2023-01-17)
Field: Materials Science — Materials Chemistry

Real-Time Diagnostics of 2D Crystal Transformations by Pulsed Laser Deposition: Controlled Synthesis of Janus WSSe Monolayers and Alloys Energetic processing methods such as hyperthermal implantation hold special promise to achieve the precision synthesis of metastable two-dimensional (2D) materials such as Janus monolayers; however, they require precise control. Here, we report a feedback approach to reveal and control the transformation pathways in materials synthesis by pulsed laser deposition (PLD) and apply it to investigate the transformation kinetics of monolayer WS2 crystals into Janus WSSe and WSe2 by implantation of Se clusters with different maximum kinetic energies (<42 eV/Se-atom) generated by laser ablation of a Se target. Real-time Raman spectroscopy and photoluminescence are used to assess the structure, composition, and optoelectronic quality of the monolayer crystal as it is implanted with well-controlled fluxes of selenium for different kinetic energies that are regulated with in situ ICCD imaging, ion probe, and spectroscopy diagnostics. First-principles calculations, XPS, and atomic-resolution HAADF STEM imaging are used to understand the intermediate alloy compositions and their vibrational modes to identify transformation pathways. The real-time kinetics measurements reveal highly selective top-layer conversion as WS2 transforms through WS2(1–x)Se2x alloys to WSe2 and provide the means to adjust processing conditions to achieve fractional and complete Janus WSSe monolayers as metastable transition states. The general approach demonstrates a real-time feedback method to achieve Janus layers or other metastable alloys of the desired composition, and a general means to adjust the structure and quality of materials grown by PLD, addressing priority research directions for precision synthesis with real-time adaptive control. Janus ; Monolayer ; Materials science ; Metastability ; Raman spectroscopy ; Pulsed laser deposition ; Crystal (programming language) ; Optoelectronics ; Nanotechnology ; Chemical physics ; Analytical Chemistry (journal) ; Thin film ; Optics ; Chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Chalcogenide Semiconductor Thin Films
Authors: Shintaro Suda | Atsunobu Tateno | Daisuke Nakane | Takashiro Akitsu
Source: International Journal of Organic Chemistry (article, 2023-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Hirshfeld Surface Analysis for Investigation of Intermolecular Interaction of Molecular Crystals Hirshfeld surface analysis has been widely used in recent years as a means to quantify and visualize various types of intermolecular interactions in molecular crystals. This review article introduces intermolecular interactions discussed with Hirshfeld surface analysis and 2D fingerprint plots. In addition, using CIF files obtained from our previous results, Hirshfeld surface analysis was newly performed, and the resulting 3DHirshfeld surfaces, 2D print plots, molecular structural features, and crystal structure relationships were described. Classification of their intermolecular interactions, statistical discussion focused on crystalline water and perspective on ligand-protein docking are also mentioned. Intermolecular force ; Intermolecular interaction ; Crystal structure ; Crystallography ; Chemical physics ; Crystal (programming language) ; Surface (topology) ; Materials science ; Chemistry ; Molecule ; Computer science ; Mathematics Crystallography and molecular interactions ; Enzyme Structure and Function ; Crystallization and Solubility Studies
Authors: S. I. Lee | Ji‐Hoon Kim | Young‐Wan Kwon
Source: arXiv (Cornell University) (preprint, 2023-07-22)
Field: Materials Science — Materials Chemistry

The First Room-Temperature Ambient-Pressure Superconductor For the first time in the world, we succeeded in synthesizing the room-temperature superconductor ($T_c \ge 400$ K, 127$^\circ$C) working at ambient pressure with a modified lead-apatite (LK-99) structure. The superconductivity of LK-99 is proved with the Critical temperature ($T_c$), Zero-resistivity, Critical current ($I_c$), Critical magnetic field ($H_c$), and the Meissner effect. The superconductivity of LK-99 originates from minute structural distortion by a slight volume shrinkage (0.48 %), not by external factors such as temperature and pressure. The shrinkage is caused by Cu$^{2+}$ substitution of Pb$^{2+}$(2) ions in the insulating network of Pb(2)-phosphate and it generates the stress. It concurrently transfers to Pb(1) of the cylindrical column resulting in distortion of the cylindrical column interface, which creates superconducting quantum wells (SQWs) in the interface. The heat capacity results indicated that the new model is suitable for explaining the superconductivity of LK-99. The unique structure of LK-99 that allows the minute distorted structure to be maintained in the interfaces is the most important factor that LK-99 maintains and exhibits superconductivity at room temperatures and ambient pressure. Superconductivity ; Condensed matter physics ; Ambient pressure ; Materials science ; Electrical resistivity and conductivity ; Shrinkage ; Critical field ; Ion ; Meissner effect ; Physics ; Thermodynamics ; Composite material ; Quantum mechanics Electronic and Structural Properties of Oxides ; Gas Sensing Nanomaterials and Sensors
Authors: Yihan Lyu | Yusheng Liu | Houzhe He | Hongmei Wang
Source: Gels (review, 2023-05-22)
Field: Materials Science — Biomaterials

Application of Silk-Fibroin-Based Hydrogels in Tissue Engineering Silk fibroin (SF) is an excellent protein-based biomaterial produced by the degumming and purification of silk from cocoons of the <i>Bombyx mori</i> through alkali or enzymatic treatments. SF exhibits excellent biological properties, such as mechanical properties, biocompatibility, biodegradability, bioabsorbability, low immunogenicity, and tunability, making it a versatile material widely applied in biological fields, particularly in tissue engineering. In tissue engineering, SF is often fabricated into hydrogel form, with the advantages of added materials. SF hydrogels have mostly been studied for their use in tissue regeneration by enhancing cell activity at the tissue defect site or counteracting tissue-damage-related factors. This review focuses on SF hydrogels, firstly summarizing the fabrication and properties of SF and SF hydrogels and then detailing the regenerative effects of SF hydrogels as scaffolds in cartilage, bone, skin, cornea, teeth, and eardrum in recent years. Fibroin ; Self-healing hydrogels ; Tissue engineering ; SILK ; Biomaterial ; Biocompatibility ; Materials science ; Sericin ; Bombyx mori ; Biomedical engineering ; Regenerative medicine ; Regeneration (biology) ; Nanotechnology ; Chemistry ; Composite material ; Polymer chemistry ; Cell ; Biochemistry ; Engineering Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials
Authors: Wang Zhang | Zhiqiang Zheng | Liwei Lin | Xi Zhang | Minjun Bae | Jeongyeon Lee | Ju Xie | Guowang Diao | Hyung‐Jun Im | Yuanzhe Piao | Huan Pang
Source: Advanced Science (article, 2023-08-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultrafast Synthesis of Graphene‐Embedded Cyclodextrin‐Metal‐Organic Framework for Supramolecular Selective Absorbency and Supercapacitor Performance Limited by preparation time and ligand solubility, synthetic protocols for cyclodextrin-based metal-organic framework (CD-MOF), as well as subsequent derived materials with improved stability and properties, still remains a challenge. Herein, an ultrafast, environmentally friendly, and cost-effective microwave method is proposed, which is induced by graphene oxide (GO) to design CD-MOF/GOs. This applicable technique can control the crystal size of CD-MOFs from macro- to nanocrystals. CD-MOF/GOs are investigated as a new type of supramolecular adsorbent. It can selectively adsorb the dye molecule methylene green (MG) owing to the synergistic effect between the hydrophobic nanocavity of CDs, and the abundant O-containing functional groups of GO in the composites. Following high temperature calcination, the resulting N, S co-doped porous carbons derived from CD-MOF/GOs exhibit a high capacitance of 501 F g<sup>-1</sup> at 0.5 A g<sup>-1</sup> , as well as stable cycling stability with 90.1% capacity retention after 5000 cycles. The porous carbon exhibits good electrochemical performance due to its porous surface containing numerous electrochemically active sites after dye adsorption and carbonization. The design strategy by supramolecular incorporating a variety of active molecules into CD-MOFs optimizes the properties of their derived materials, furthering development toward the fabrication of zeitgeisty and high-performance energy storage devices. Materials science ; Graphene ; Adsorption ; Chemical engineering ; Supercapacitor ; Supramolecular chemistry ; Carbonization ; Metal-organic framework ; Calcination ; Nanotechnology ; Electrochemistry ; Mesoporous material ; Oxide ; Molecule ; Organic chemistry ; Chemistry ; Electrode ; Catalysis Supercapacitor Materials and Fabrication ; Carbon and Quantum Dots Applications ; Advancements in Battery Materials
Authors: Stepan Sysak | Beata Czarczyńska-Goślińska | Piotr Szyk | Tomasz Koczorowski | Dariusz T. Młynarczyk | Wojciech Szczołko | Roman Lesyk | Tomasz Gośliński
Source: Nanomaterials (review, 2023-05-02)
Field: Materials Science — Materials Chemistry

Metal Nanoparticle-Flavonoid Connections: Synthesis, Physicochemical and Biological Properties, as Well as Potential Applications in Medicine Flavonoids are polyphenolic compounds widely occurring throughout the plant kingdom. They are biologically active and have many medical applications. Flavonoids reveal chemopreventive, anticarcinogenic, and antioxidant properties, as well as being able to modulate the immune system response and inhibit inflammation, angiogenesis, and metastasis. Polyphenols are also believed to reverse multidrug resistance via various mechanisms, induce apoptosis, and activate cell death signals in tumor cells by modulating cell signaling pathways. The main limitation to the broader usage of flavonoids is their low solubility, poor absorption, and rapid metabolism. To tackle this, the combining of flavonoids with nanocarriers could improve their bioavailability and create systems of wider functionalities. Recently, interest in hybrid materials based on combinations of metal nanoparticles with flavonoids has increased due to their unique physicochemical and biological properties, including improved selectivity toward target sites. In addition, flavonoids have further utilities, even in the initial step of preparation of metal nanomaterials. The review offers knowledge on multiple possibilities of the synthesis of flavonoid-metal nanoparticle conjugates, as well as presents some of their features such as size, shape, surface charge, and stability. The flavonoid-metal nanoparticles are also discussed regarding their biological properties and potential medical applications. Nanocarriers ; Flavonoid ; Polyphenol ; Bioavailability ; Nanoparticle ; Chemistry ; Nanotechnology ; Biological activity ; Curcumin ; Antioxidant ; Biochemistry ; Materials science ; Pharmacology ; In vitro ; Biology Nanoparticles: synthesis and applications ; Computational Drug Discovery Methods ; Curcumin's Biomedical Applications
Authors: Jianting Lu | Yan He | Churong Ma | Qiaojue Ye | Huaxin Yi | Zhaoqiang Zheng | Jiandong Yao | Guowei Yang
Source: Advanced Materials (article, 2023-03-09)
Field: Materials Science — Materials Chemistry

Ultrabroadband Imaging Based on Wafer‐Scale Tellurene High-resolution imaging is at the heart of the revolutionary breakthroughs of intelligent technologies, and it is established as an important approach toward high-sensitivity information extraction/storage. However, due to the incompatibility between non-silicon optoelectronic materials and traditional integrated circuits as well as the lack of competent photosensitive semiconductors in the infrared region, the development of ultrabroadband imaging is severely impeded. Herein, the monolithic integration of wafer-scale tellurene photoelectric functional units by exploiting room-temperature pulsed-laser deposition is realized. Taking advantage of the surface plasmon polaritons of tellurene, which results in the thermal perturbation promoted exciton separation, in situ formation of out-of-plane homojunction and negative expansion promoted carrier transport, as well as the band bending promoted electron-hole pair separation enabled by the unique interconnected nanostrip morphology, the tellurene photodetectors demonstrate wide-spectrum photoresponse from 370.6 to 2240 nm and unprecedented photosensitivity with the optimized responsivity, external quantum efficiency and detectivity of 2.7 × 10<sup>7</sup> A W<sup>-1</sup> , 8.2 × 10<sup>9</sup> % and 4.5 × 10<sup>15</sup> Jones. An ultrabroadband imager is demonstrated and high-resolution photoelectric imaging is realized. The proof-of-concept wafer-scale tellurene-based ultrabroadband photoelectric imaging system depicts a fascinating paradigm for the development of an advanced 2D imaging platform toward next-generation intelligent equipment. Materials science ; Wafer ; Scale (ratio) ; Nanotechnology ; Systems engineering ; Remote sensing ; Cartography 2D Materials and Applications ; GaN-based semiconductor devices and materials ; Nanowire Synthesis and Applications