jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Joe D. Morrow | John L. A. Gardner | Volker L. Deringer
Source: The Journal of Chemical Physics (article, 2023-03-02)
Field: Materials Science — Materials Chemistry

How to validate machine-learned interatomic potentials Machine learning (ML) approaches enable large-scale atomistic simulations with near-quantum-mechanical accuracy. With the growing availability of these methods, there arises a need for careful validation, particularly for physically agnostic models-that is, for potentials that extract the nature of atomic interactions from reference data. Here, we review the basic principles behind ML potentials and their validation for atomic-scale material modeling. We discuss the best practice in defining error metrics based on numerical performance, as well as physically guided validation. We give specific recommendations that we hope will be useful for the wider community, including those researchers who intend to use ML potentials for materials "off the shelf." Computer science ; Scale (ratio) ; Atomic units ; Quantum ; Machine learning ; Physics Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Electronic and Structural Properties of Oxides
Authors: Kamal Choudhary | Brian DeCost | Lily Major | Keith T. Butler | Jeyan Thiyagalingam | Francesca Tavazza
Source: Digital Discovery (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Unified graph neural network force-field for the periodic table: solid state applications Classical force fields (FFs) based on machine learning (ML) methods show great potential for large scale simulations of solids. Force field (fiction) ; Computer science ; Graph ; Artificial neural network ; Field (mathematics) ; Statistical physics ; Artificial intelligence ; Mathematics ; Theoretical computer science ; Physics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Advanced Chemical Physics Studies
Authors: Yongbin Wang | Ningjun Chen | Bin Zhou | Xuefeng Zhou | Ben Pu | Jia Bai | Qi Tang | Yan Liu | Weiqing Yang
Source: Nano-Micro Letters (article, 2023-10-18)
Field: Materials Science — Materials Chemistry

NH3-Induced In Situ Etching Strategy Derived 3D-Interconnected Porous MXene/Carbon Dots Films for High Performance Flexible Supercapacitors 2D MXene (Ti<sub>3</sub>CNT<sub>x</sub>) has been considered as the most promising electrode material for flexible supercapacitors owing to its metallic conductivity, ultra-high capacitance, and excellent flexibility. However, it suffers from a severe restacking problem during the electrode fabrication process, limiting the ion transport kinetics and the accessibility of ions in the electrodes, especially in the direction normal to the electrode surface. Herein, we report a NH<sub>3</sub>-induced in situ etching strategy to fabricate 3D-interconnected porous MXene/carbon dots (p-MC) films for high-performance flexible supercapacitor. The pre-intercalated carbon dots (CDs) first prevent the restacking of MXene to expose more inner electrochemical active sites. The partially decomposed CDs generate NH<sub>3</sub> for in situ etching of MXene nanosheets toward 3D-interconnected p-MC films. Benefiting from the structural merits and the 3D-interconnected ionic transmission channels, p-MC film electrodes achieve excellent gravimetric capacitance (688.9 F g<sup>-1</sup> at 2 A g<sup>-1</sup>) and superior rate capability. Moreover, the optimized p-MC electrode is assembled into an asymmetric solid-state flexible supercapacitor with high energy density and superior cycling stability, demonstrating the great promise of p-MC electrode for practical applications. Supercapacitor ; Materials science ; Electrode ; Capacitance ; Nanotechnology ; Etching (microfabrication) ; Carbon fibers ; Gravimetric analysis ; Fabrication ; Electrochemistry ; Chemical engineering ; Composite number ; Composite material ; Layer (electronics) ; Chemistry MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Graphene and Nanomaterials Applications
Authors: Keren J. Kanarik | Wojciech T. Osowiecki | Yu Lu | D. Talukder | Niklas Roschewsky | Sae Na Park | M. Kamon | David Fried | Richard A. Gottscho
Source: Nature (article, 2023-03-08)
Field: Materials Science — Materials Chemistry

Human–machine collaboration for improving semiconductor process development One of the bottlenecks to building semiconductor chips is the increasing cost required to develop chemical plasma processes that form the transistors and memory storage cells<sup>1,2</sup>. These processes are still developed manually using highly trained engineers searching for a combination of tool parameters that produces an acceptable result on the silicon wafer<sup>3</sup>. The challenge for computer algorithms is the availability of limited experimental data owing to the high cost of acquisition, making it difficult to form a predictive model with accuracy to the atomic scale. Here we study Bayesian optimization algorithms to investigate how artificial intelligence (AI) might decrease the cost of developing complex semiconductor chip processes. In particular, we create a controlled virtual process game to systematically benchmark the performance of humans and computers for the design of a semiconductor fabrication process. We find that human engineers excel in the early stages of development, whereas the algorithms are far more cost-efficient near the tight tolerances of the target. Furthermore, we show that a strategy using both human designers with high expertise and algorithms in a human first-computer last strategy can reduce the cost-to-target by half compared with only human designers. Finally, we highlight cultural challenges in partnering humans with computers that need to be addressed when introducing artificial intelligence in developing semiconductor processes. Semiconductor ; Process (computing) ; Semiconductor device fabrication ; Transistor ; Process development ; Computer science ; Nanotechnology ; Materials science ; Process engineering ; Optoelectronics ; Engineering ; Electrical engineering ; Operating system Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Advancements in Semiconductor Devices and Circuit Design
Authors: Chu Zhang | Shunda Qiao | Yufei Ma
Source: Photoacoustics (article, 2023-02-22)
Field: Chemistry — Spectroscopy

Highly sensitive photoacoustic acetylene detection based on differential photoacoustic cell with retro-reflection-cavity In this paper, a highly sensitive photoacoustic spectroscopy (PAS) sensor based on retro-reflection-cavity-enhanced differential photoacoustic cell (DPAC) is demonstrated for the first time. Acetylene (C<sub>2</sub>H<sub>2</sub>) was selected as the analyte. The DPAC was designed to effectively suppress noise and increase signal level. The retro-reflection-cavity consisted of two right-angle prisms was designed to reflect the incident light to realize four passes. The photoacoustic response of the DPAC was simulated and investigated based on the finite element method. Wavelength modulation and second harmonic demodulation technologies were applied for sensitive trace gas detection. The first-order resonant frequency of the DPAC was found to be 1310 Hz. The differential characteristics were investigated and the 2<i>f</i> signal amplitude for this C<sub>2</sub>H<sub>2</sub>-PAS sensor based on retro-reflection-cavity-enhanced DPAC had a 3.55 times improvement compared to the system without the retro-reflection-cavity. An Allan deviation analysis was performed to investigate the long-term stability of the system. The minimum detection limit (MDL) was measured to be 15.81 ppb with an integration time of 100 s. Photoacoustic imaging in biomedicine ; Acetylene ; Reflection (computer programming) ; Materials science ; Photoacoustic spectroscopy ; Photoacoustic effect ; Optics ; Optoelectronics ; Differential (mechanical device) ; Chemistry ; Physics ; Computer science Spectroscopy and Laser Applications ; Atmospheric and Environmental Gas Dynamics ; Atmospheric Ozone and Climate
Authors: Kunpeng Qian | Jianyu Zhou | Miao Miao | Hongmin Wu | Sineenat Thaiboonrod | Jianhui Fang | Xin Feng
Source: Nano-Micro Letters (article, 2023-04-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly Ordered Thermoplastic Polyurethane/Aramid Nanofiber Conductive Foams Modulated by Kevlar Polyanion for Piezoresistive Sensing and Electromagnetic Interference Shielding Highly ordered and uniformly porous structure of conductive foams is a vital issue for various functional purposes such as piezoresistive sensing and electromagnetic interference (EMI) shielding. With the aids of Kevlar polyanionic chains, thermoplastic polyurethane (TPU) foams reinforced by aramid nanofibers (ANF) with adjustable pore-size distribution were successfully obtained via a non-solvent-induced phase separation. In this regard, the most outstanding result is the in situ formation of ANF in TPU foams after protonation of Kevlar polyanion during the NIPS process. Furthermore, in situ growth of copper nanoparticles (Cu NPs) on TPU/ANF foams was performed according to the electroless deposition by using the tiny amount of pre-blended Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene as reducing agents. Particularly, the existence of Cu NPs layers significantly promoted the storage modulus in 2,932% increments, and the well-designed TPU/ANF/Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene (PAM-Cu) composite foams showed distinguished compressive cycle stability. Taking virtues of the highly ordered and elastic porous architectures, the PAM-Cu foams were utilized as piezoresistive sensor exhibiting board compressive interval of 0-344.5 kPa (50% strain) with good sensitivity at 0.46 kPa<sup>-1</sup>. Meanwhile, the PAM-Cu foams displayed remarkable EMI shielding effectiveness at 79.09 dB in X band. This work provides an ideal strategy to fabricate highly ordered TPU foams with outstanding elastic recovery and excellent EMI shielding performance, which can be used as a promising candidate in integration of satisfactory piezoresistive sensor and EMI shielding applications for human-machine interfaces. Materials science ; Composite material ; Thermoplastic polyurethane ; Kevlar ; Piezoresistive effect ; Electromagnetic shielding ; Polyurethane ; Electrical conductor ; Nanofiber ; EMI ; Electromagnetic interference ; Composite number ; Elastomer Electromagnetic wave absorption materials ; Advanced Sensor and Energy Harvesting Materials ; MXene and MAX Phase Materials
Authors: Jan Hermann | James Spencer | Kenny Choo | Antonio Mezzacapo | W. M. C. Foulkes | David Pfau | Giuseppe Carleo | Frank Noé
Source: Nature Reviews Chemistry (review, 2023-08-09)
Field: Materials Science — Materials Chemistry

Ab initio quantum chemistry with neural-network wavefunctions Wave function ; Schrödinger equation ; Ab initio ; Coupled cluster ; Artificial neural network ; Computer science ; Electronic structure ; Quantum ; Quantum Monte Carlo ; Quantum chemistry ; Statistical physics ; Excited state ; Artificial intelligence ; Quantum mechanics ; Physics ; Monte Carlo method ; Mathematics ; Supramolecular chemistry Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Catalysis and Oxidation Reactions
Authors: Yuxing Zhou | Wei Zhang | E. Ma | Volker L. Deringer
Source: Nature Electronics (article, 2023-09-25)
Field: Materials Science — Materials Chemistry

Device-scale atomistic modelling of phase-change memory materials Abstract Computer simulations can play a central role in the understanding of phase-change materials and the development of advanced memory technologies. However, direct quantum-mechanical simulations are limited to simplified models containing a few hundred or thousand atoms. Here we report a machine-learning-based potential model that is trained using quantum-mechanical data and can be used to simulate a range of germanium–antimony–tellurium compositions—typical phase-change materials—under realistic device conditions. The speed of our model enables atomistic simulations of multiple thermal cycles and delicate operations for neuro-inspired computing, specifically cumulative SET and iterative RESET. A device-scale (40 × 20 × 20 nm 3 ) model containing over half a million atoms shows that our machine-learning approach can directly describe technologically relevant processes in memory devices based on phase-change materials. Phase-change memory ; Scale (ratio) ; Computer science ; Reset (finance) ; Phase (matter) ; Range (aeronautics) ; Quantum ; Set (abstract data type) ; Neuromorphic engineering ; Materials science ; Thermal ; Phase change ; Computational science ; Artificial intelligence ; Engineering physics ; Physics ; Artificial neural network ; Thermodynamics Machine Learning in Materials Science ; Phase-change materials and chalcogenides ; Advanced Memory and Neural Computing
Authors: Gabriela F. Giordano | Larissa Fernanda Ferreira | Ítalo R. S. Bezerra | Júlia Adorno Barbosa | Juliana N. Y. Costa | Gabriel J. C. Pimentel | Renato S. Lima
Source: Analytical and Bioanalytical Chemistry (article, 2023-01-13)
Field: Materials Science — Materials Chemistry

Machine learning toward high-performance electrochemical sensors Reproducibility ; Computer science ; Machine learning ; Artificial intelligence ; Sensitivity (control systems) ; Fouling ; Matrix (chemical analysis) ; Noise (video) ; Data mining ; Pattern recognition (psychology) ; Engineering ; Electronic engineering ; Materials science ; Mathematics ; Statistics ; Chemistry Machine Learning in Materials Science ; Electrochemical Analysis and Applications ; Fuel Cells and Related Materials
Authors: Arne Matteo Jörgensen | Richard Wibel | Andreas Bernkop‐Schnürch
Source: Small (review, 2023-01-06)
Field: Chemistry — Organic Chemistry

Biodegradable Cationic and Ionizable Cationic Lipids: A Roadmap for Safer Pharmaceutical Excipients Cationic and ionizable cationic lipids are broadly applied as auxiliary agents, but their use is associated with adverse effects. If these excipients are rapidly degraded to endogenously occurring metabolites such as amino acids and fatty acids, their toxic potential can be minimized. So far, synthesized and evaluated biodegradable cationic and ionizable cationic lipids already showed promising results in terms of functionality and safety. Within this review, an overview about the different types of such biodegradable lipids, the available building blocks, their synthesis and cleavage by endogenous enzymes is provided. Moreover, the relationship between the structure of the lipids and their toxicity is described. Their application in drug delivery systems is critically discussed and placed in context with the lead compounds used in mRNA vaccines. Moreover, their use as preservatives is reviewed, guidance for their design is provided, and an outlook on future developments is given. Cationic polymerization ; SAFER ; Chemistry ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Computer science ; Computer security Antimicrobial agents and applications ; Chemistry and Chemical Engineering ; Pharmaceutical and Antibiotic Environmental Impacts
Authors: Zhengdao Pan | Sheng Yu | Linfang Wang | Chenyu Li | Fei Meng | Nan Wang | Shouxin Zhou | Ye Xiong | Zhoulu Wang | Yutong Wu | Xiang Liu | Baizeng Fang | Yi Zhang
Source: Nanomaterials (review, 2023-05-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Advances in Porous Carbon Materials as Electrodes for Supercapacitors Porous carbon materials have demonstrated exceptional performance in various energy and environment-related applications. Recently, research on supercapacitors has been steadily increasing, and porous carbon materials have emerged as the most significant electrode material for supercapacitors. Nonetheless, the high cost and potential for environmental pollution associated with the preparation process of porous carbon materials remain significant issues. This paper presents an overview of common methods for preparing porous carbon materials, including the carbon-activation method, hard-templating method, soft-templating method, sacrificial-templating method, and self-templating method. Additionally, we also review several emerging methods for the preparation of porous carbon materials, such as copolymer pyrolysis, carbohydrate self-activation, and laser scribing. We then categorise porous carbons based on their pore sizes and the presence or absence of heteroatom doping. Finally, we provide an overview of recent applications of porous carbon materials as electrodes for supercapacitors. Supercapacitor ; Materials science ; Carbon fibers ; Porosity ; Nanotechnology ; Pyrolysis ; Heteroatom ; Porous medium ; Electrode ; Chemical engineering ; Capacitance ; Composite material ; Organic chemistry ; Chemistry ; Composite number Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Conducting polymers and applications
Authors: Mamta Devi | Huize Wang | Sanghwa Moon | Swati Sharma | Volker Strauß
Source: Advanced Materials (review, 2023-02-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Laser‐Carbonization – A Powerful Tool for Micro‐Fabrication of Patterned Electronic Carbons Fabricating electronic devices from natural, renewable resources is a common goal in engineering and materials science. In this regard, carbon is of special significance due to its biocompatibility combined with electrical conductivity and electrochemical stability. In microelectronics, however, carbon's device application is often inhibited by tedious and expensive preparation processes and a lack of control over processing and material parameters. Laser-assisted carbonization is emerging as a tool for the precise and selective synthesis of functional carbon-based materials for flexible device applications. In contrast to conventional carbonization via in-furnace pyrolysis, laser-carbonization is induced photo-thermally and occurs on the time-scale of milliseconds. By careful selection of the precursors and process parameters, the properties of this so-called laser-patterned carbon (LP-C) such as porosity, surface polarity, functional groups, degree of graphitization, charge-carrier structure, etc. can be tuned. In this critical review, a common perspective is generated on laser-carbonization in the context of general carbonization strategies, fundamentals of laser-induced materials processing, and flexible electronic applications, like electrodes for sensors, electrocatalysts, energy storage, or antennas. An attempt is made to have equal emphasis on material processing and application aspects such that this emerging technology can be optimally positioned in the broader context of carbon-based microfabrication. Materials science ; Carbonization ; Fabrication ; Nanotechnology ; Laser ; Composite material ; Optics ; Scanning electron microscope Supercapacitor Materials and Fabrication ; Graphene research and applications ; Fullerene Chemistry and Applications
Authors: Jihoon Lee | Min‐Koo Choi | Im‐Sook Song
Source: Pharmaceuticals (review, 2023-05-29)
Field: Materials Science — Biomaterials

Recent Advances in Doxorubicin Formulation to Enhance Pharmacokinetics and Tumor Targeting Doxorubicin (DOX), a widely used drug in cancer chemotherapy, induces cell death via multiple intracellular interactions, generating reactive oxygen species and DNA-adducted configurations that induce apoptosis, topoisomerase II inhibition, and histone eviction. Despite its wide therapeutic efficacy in solid tumors, DOX often induces drug resistance and cardiotoxicity. It shows limited intestinal absorption because of low paracellular permeability and P-glycoprotein (P-gp)-mediated efflux. We reviewed various parenteral DOX formulations, such as liposomes, polymeric micelles, polymeric nanoparticles, and polymer-drug conjugates, under clinical use or trials to increase its therapeutic efficacy. To improve the bioavailability of DOX in intravenous and oral cancer treatment, studies have proposed a pH- or redox-sensitive and receptor-targeted system for overcoming DOX resistance and increasing therapeutic efficacy without causing DOX-induced toxicity. Multifunctional formulations of DOX with mucoadhesiveness and increased intestinal permeability through tight-junction modulation and P-gp inhibition have also been used as orally bioavailable DOX in the preclinical stage. The increasing trends of developing oral formulations from intravenous formulations, the application of mucoadhesive technology, permeation-enhancing technology, and pharmacokinetic modulation with functional excipients might facilitate the further development of oral DOX. Pharmacology ; Bioavailability ; Doxorubicin ; Pharmacokinetics ; Cardiotoxicity ; Medicine ; Paracellular transport ; Membrane permeability ; Chemotherapy ; Chemistry ; Permeability (electromagnetism) ; Biochemistry Nanoparticle-Based Drug Delivery ; Lung Cancer Research Studies ; Metal complexes synthesis and properties
Authors: Qinghong Lin | Yangbin Zhu | Yue Wang | Deli Li | Yi Zhao | Yang Liu | Fushan Li | Wei Huang
Source: Advanced Materials (review, 2023-03-07)
Field: Materials Science — Materials Chemistry

Flexible Quantum Dot Light‐Emitting Device for Emerging Multifunctional and Smart Applications Quantum dot light-emitting diodes (QLEDs), owing to their exceptional performances in device efficiency, color purity/tunability in the visible region and solution-processing ability on various substrates, become a potential candidate for flexible and ultrathin electroluminescent (EL) lighting and display. Moreover, beyond the lighting and display, flexible QLEDs are enabled with endless possibilities in the era of the internet of things and artificial intelligence by acting as input/output ports in wearable integrated systems. Challenges remain in the development of flexible QLEDs with the goals for high performance, excellent flexibility/even stretchability, and emerging applications. In this paper, the recent developments of QLEDs including quantum dot materials, working mechanism, flexible/stretchable strategies and patterning strategies, and highlight its emerging multifunctional integrations and smart applications covering wearable optical medical devices, pressure-sensing EL devices, and neural smart EL devices, are reviewed. The remaining challenges are also summarized and an outlook on the future development of flexible QLEDs made. The review is expected to offer a systematic understanding and valuable inspiration for flexible QLEDs to simultaneously satisfy optoelectronic and flexible properties for emerging applications. Quantum dot ; Light-emitting diode ; Flexibility (engineering) ; Electroluminescence ; Materials science ; Wearable computer ; Wearable technology ; Computer science ; Diode ; Nanotechnology ; Optoelectronics ; Embedded system ; Layer (electronics) Quantum Dots Synthesis And Properties ; Advanced Sensor and Energy Harvesting Materials ; Organic Light-Emitting Diodes Research
Authors: Yuhang Li | Chong‐Chen Wang | Fei Wang | Wen Liu | Long Chen | Chen Zhao | Huifen Fu | Peng Wang | Xiaoguang Duan
Source: Applied Catalysis B: Environmental (article, 2023-03-27)
Field: Chemistry — Inorganic Chemistry

Nearly zero peroxydisulfate consumption for persistent aqueous organic pollutants degradation via nonradical processes supported by in-situ sulfate radical regeneration in defective MIL-88B(Fe) Peroxydisulfate ; Degradation (telecommunications) ; Photochemistry ; Chemistry ; Radical ; Zerovalent iron ; Aqueous solution ; Pollutant ; Oxygen ; Decomposition ; Materials science ; Chemical engineering ; Inorganic chemistry ; Organic chemistry ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Advanced oxidation water treatment ; Advanced Photocatalysis Techniques