jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Daniele Notarmuzi | Emanuela Bianchi
Source: Communications Physics (article, 2024-12-19)
Field: Materials Science — Materials Chemistry

Liquid-liquid phase separation driven by charge heterogeneity Despite the intrinsic charge heterogeneity of proteins plays a crucial role in the liquid-liquid phase separation (LLPS) of a broad variety of protein systems, our understanding of the effects of their electrostatic anisotropy is still in its early stages. We approach this issue by means of a coarse-grained model based on a robust mean-field description that extends the DLVO theory to non-uniformly charged particles. We numerically investigate the effect of surface charge patchiness and net particle charge on varying these features independently and with the use of a few parameters only. The effect of charge anisotropy on the LLPS critical point is rationalized via a thermodynamic-independent parameter based on orientationally averaged pair properties, that estimates the particle connectivity and controls the propensity of the liquid phase to condensate. We show that, even though directional attraction alone is able to lower the particle bonding valence-thus shifting the critical point towards lower temperatures and densities-directional repulsion significantly and systematically diminishes the particle functionality, thus further reducing the critical parameters. This electrostatically-driven shift can be understood in terms of the additional morphological constraints introduced by the directional repulsion, that hinder the condensation of dense aggregates. DLVO theory ; Anisotropy ; Particle (ecology) ; Chemical physics ; Critical point (mathematics) ; Point particle ; Condensation ; Charge (physics) ; Phase (matter) ; Electrostatics ; Electric field ; Chemistry ; Statistical physics ; Physics ; Thermodynamics ; Classical mechanics ; Colloid ; Optics ; Quantum mechanics Block Copolymer Self-Assembly ; Material Dynamics and Properties ; Theoretical and Computational Physics
Authors: Guangchao Shi | Nan Huang | Jingyuan Qiao | Xuewen Zhang | Fulong Hu | Hanwei Hu | Xinyu Zhang | Jingzhi Shang
Source: Nanomaterials (review, 2024-11-01)
Field: Materials Science — Materials Chemistry

Recent Progress in Two-Dimensional Magnetic Materials The giant magnetoresistance effect in two-dimensional (2D) magnetic materials has sparked substantial interest in various fields; including sensing; data storage; electronics; and spintronics. Their unique 2D layered structures allow for the manifestation of distinctive physical properties and precise performance regulation under different conditions. In this review, we present an overview of this rapidly developing research area. Firstly, these 2D magnetic materials are catalogued according to magnetic coupling types. Then, several vital effects in 2D magnets are highlighted together with theoretical investigation, such as magnetic circular dichroism, magneto-optical Kerr effect, and anomalous Hall effect. After that, we forecast the potential applications of 2D magnetic materials for spintronic devices. Lastly, research advances in the attracting magnons, skyrmions and other spin textures in 2D magnets are discussed. Spintronics ; Magnon ; Magnet ; Skyrmion ; Condensed matter physics ; Electronics ; Coupling (piping) ; Magnetoresistance ; Materials science ; Giant magnetoresistance ; Nanotechnology ; Magnetic storage ; Ferromagnetism ; Inductive coupling ; Magnetic circular dichroism ; Engineering physics ; Physics ; Magnetic field ; Electrical engineering ; Engineering 2D Materials and Applications ; Multiferroics and related materials ; Magnetic properties of thin films
Authors: Junyan He | Deepankar Pal | Ali Najafi | Diab Abueidda | Seid Korić | Iwona Jasiuk
Source: JOM (article, 2024-06-10)
Field: Materials Science — Materials Chemistry

Material-Response-Informed DeepONet and Its Application to Polycrystal Stress–Strain Prediction in Crystal Plasticity Crystal plasticity ; Plasticity ; Materials science ; Strain (injury) ; Stress (linguistics) ; Stress–strain curve ; Composite material ; Deformation (meteorology) ; Medicine Machine Learning in Materials Science ; Hydrogen embrittlement and corrosion behaviors in metals ; Non-Destructive Testing Techniques
Authors: Leila Karami | Neda Fayyazi | Mahmood Akbari | Alireza Molaei-Baghbanan | M. Mâaza
Source: Journal of Drug Delivery Science and Technology (article, 2024-11-04)
Field: Materials Science — Biomaterials

A new insight into the mechanism of loading of Granisetron, Naltrexone and Risperidone in poly(ortho ester) and poly (lactic-co-glycolic acid) as the controlled release drug delivery systems using a computational molecular approach Naltrexone ; Glycolic acid ; Granisetron ; Drug delivery ; Lactic acid ; Materials science ; Chemistry ; Pharmacology ; Organic chemistry ; Medicine ; Anesthesia ; Antagonist ; Biochemistry biodegradable polymer synthesis and properties ; Synthesis and properties of polymers ; Drug Solubulity and Delivery Systems
Authors: Jinhua Xiong | Xu Zhao | Pengyang Li | Huanxin Lian | Qian Yan | He Chen | Zonglin Liu | Zhong Chen | Qingyu Peng | Xiaodong He
Source: Chemical Engineering Journal (article, 2024-08-27)
Field: Materials Science — Polymers and Plastics

In-situ assembly of polypyrrole onto heterocyclic aramid for high-strength, ultratough, durable, and multifunctional films Polypyrrole ; Aramid ; Materials science ; In situ ; Polymer chemistry ; Polymer science ; Composite material ; Chemical engineering ; Chemistry ; Polymer ; Organic chemistry ; Engineering ; Polymerization Conducting polymers and applications ; Electromagnetic wave absorption materials ; Advanced Sensor and Energy Harvesting Materials
Authors: Altamash Ahmad Abbasi | Ahmad Jalal
Source:  (article, 2024-02-19)
Field: Chemistry — Analytical Chemistry

Pattern Analytics of Healthy and Diseased Leaves Recognition using Genetic Algorithm Farming techniques have been reorganized with the involvement of Artificial Intelligence. Smart and Precision agriculture has improved the yield and provided healthy crops as compared to the traditional measures involving chemicals for removal of weed. One of the steps in maintaining quality of yield is to segregate healthy crop from diseased one. We propose utilization of genetic algorithm for deploying an AI based four-step method for such segregation. Images of crop can be utilized for this purpose by employing pre-processing, followed by segmentation, extracting the useful feature and finally classification, which in this case is based on Genetic Algorithm. Groundnut, pepper, tomato and potato leaves have been utilized during the work by employing the proposed technique at two distinct datasets involving various stages of diseased. Images of size $256 \times 256$ have been utilized. Median Filter was deployed during pre-processing, k-means for segmentation, while Kaze and HOG (Histogram of Oriented Gradient) were chosen for extracting selected features. Classification was carried out using genetic algorithm. Results have been compared to random-forest, adaboost and naive-bayes, whereby our results show that proposed approach outperforms other methods by providing an accuracy of 81% on both datasets. Computer science ; Analytics ; Artificial intelligence ; Genetic algorithm ; Pattern recognition (psychology) ; Machine learning ; Data mining Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Leaf Properties and Growth Measurement
Authors: Diksha Arora | Pradeep Kumar | Davinder Kaur
Source: ACS Applied Electronic Materials (article, 2024-03-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multifunctionality in Electrically Poled PMN–PT/Ni–Mn–In Multiferroic Heterostructure for Flexible Magnetic Field Sensing and Nonvolatile Memory Applications Ever-evolving advances in flexible magnetoelectric (ME) devices are propitious for technical innovations in touchless human–machine interaction, wearable sensors, artificial intelligence, and next-generation memory devices. In this study, a cost-effective and flexible ME heterostructure comprising thin films of 0.67Pb (Mg1/3Nb2/3)O3–0.33PbTiO3 (PMN–PT) and ferromagnetic shape memory alloy (Ni–Mn–In, FSMA) has been fabricated over flexible stainless steel substrate. The ME coupling characteristics of the flexible PMN–PT/FSMA multiferroic heterostructure have been explored for magnetic sensor and nonvolatile memory applications. The influence of phase fraction, anisotropy, and poling on ME coefficients has been thoroughly studied to obtain the optimum ME coupling. A notable ME coupling coefficient of ∼4.1 V cm–1 Oe–1 at 250 Oe of HDC has been obtained in electrically poled PMN–PT/FSMA/SS multiferroic heterostructure, making it promising for room-temperature low-field magnetic sensors. The flexible heterostructure possesses noteworthy device sensing parameters, i.e., correlation coefficient ∼0.99945, sensitivity ∼0.72 mV/Oe, inaccuracy ∼1.34% FSO, and hysteresis ∼1.72% FSO. The electric field-controlled switching of ME coefficient observed in PMN–PT/FSMA heterostructure is beneficial for high-density nonvolatile memory devices. The flexible ME heterostructure displays an excellent mechanical endurance of up to 2000 bending cycles. The remarkable response of such flexible ME heterostructures at room temperature makes them promising for flexible magnetic field sensors, nonvolatile memory, spintronics, and multifunctional device applications. Heterojunction ; Materials science ; Optoelectronics ; Non-volatile memory ; Spintronics ; Multiferroics ; Ferroelectricity ; Ferromagnetism ; Condensed matter physics ; Dielectric Multiferroics and related materials ; Magnetic and transport properties of perovskites and related materials ; Ferroelectric and Piezoelectric Materials
Authors: Jianhui Zeng | Ting Liang | Baohao Yang | Taoying Rao | Meng Han | Yimin Yao | Jianbin Xu | Liejun Li | Rong Sun
Source: ACS Applied Materials & Interfaces (article, 2024-08-20)
Field: Materials Science — Materials Chemistry

Poly(ionic liquid)s: A Promising Matrix for Thermal Interface Materials The swift progression of high-density chiplet packaging, propelled by the artificial intelligence revolution, has precipitated a critical need for high-performance chip-scale thermal interface materials (TIMs). The elevated thermal resistance, limited interfacial adhesion, and mechanical flexibility intrinsic to silicone systems present a substantial challenge in meeting reliability standards amidst chip warpage. This particular matter underscores a significant performance bottleneck within existing high-end TIMs. In this study, we present poly(ionic liquid)s (PILs) as an innovative matrix for TIMs. Our findings highlight the unique properties of PILs, showcasing a low elastic modulus (60 kPa), exceptional flexibility and stretchability (>3800%), high adhesion to diverse substrates (up to 4.10 MPa), favorable filler compatibility, remarkable thermal stability, and prompt self-healing capabilities coupled with recyclability. The collective findings suggest that the PIL serves as an ideal matrix for heat transfer. As a proof of concept, PIL blended with liquid metal was straightforwardly combined to produce a TIM, exhibiting exceptional performance within practical encapsulated structures. The PIL-based TIM demonstrates substantial elongation at break (>350%), coupled with sustained high adhesion strength (up to 1.70 MPa), and exhibits favorable thermal conductivity in package testing. This study presents an innovative TIM matrix with the potential to enhance existing TIM systems, delivering significant performance benefits compared to silicones. Besides elucidating their multifaceted characteristics, this study forecasts an expanded range of applications for PILs, along with laying the groundwork for advancing next-generation TIMs. Materials science ; Ionic liquid ; Thermal stability ; Composite material ; Thermal grease ; Nanotechnology ; Silicone ; Compatibility (geochemistry) ; Thermal conductivity ; Chemical engineering Thermal properties of materials ; Dielectric materials and actuators ; Advanced Battery Materials and Technologies
Authors: Md Riad Sarkar Pavel | Yunhua Chen | Anuluxan Santhiran | Eunbyeol Gi | Kerly Ochoa-Romero | Gordon J. Miller | Gonzalo Guirado | Aaron J. Rossini | Javier Vela
Source: ACS Energy Letters (article, 2024-09-20)
Field: Materials Science — Materials Chemistry

Coloring Tetrahedral Semiconductors: Synthesis and Photoluminescence Enhancement of Ternary II-III <sub>2</sub> -VI <sub>4</sub> Colloidal Nanocrystals Ternary tetrahedral II-III<sub>2</sub>-VI<sub>4</sub> semiconductors, where II is Zn or Cd, III In or Ga, and VI S, Se, or Te, are of interest in UV radiation detectors in medicine and space physics as well as CO<sub>2</sub> photoreduction under visible light. We synthesize colloidal II-III<sub>2</sub>-VI<sub>4</sub> semiconductor nanocrystals from readily available precursors and ascertain their ternary nature by structural and spectroscopic methods, including <sup>77</sup>Se solid-state NMR spectroscopy. The pyramidally shaped nanocrystals range between 2 and 12 nm and exhibit optical gaps of 2-3.9 eV. In the presence of excess anions on the particle surface, treatment with Lewis acidic, Z-type ligands results in better passivation and enhanced photoluminescence. Electronic structure calculations reveal the most stable, lowest energy polymorphs and coloring patterns. This work will pave the way toward more environmentally friendly, ternary semiconductors for optoelectronics and electrocatalysis. Ternary operation ; Photoluminescence ; Tetrahedron ; Nanocrystal ; Materials science ; Semiconductor ; Colloid ; Crystallography ; Inorganic chemistry ; Nanotechnology ; Physical chemistry ; Chemistry ; Optoelectronics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanocluster Synthesis and Applications
Authors: Guilherme Mateus Bousada | Victor Nogueira da Silva | Bárbara Fernandes de Souza | R.S. de Oliveira | Iterlandes Machado | Carlos H.F. da Cunha | Didier Astruc | Róbson Ricardo Teixeira | Renata Pereira Lopes Moreira
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Niobic acid as a support for microheterogeneous nanocatalysis of sodium borohydride hydrolysis under mild conditions This study explores the stabilization by niobic acid, of Pt, Ni, Pd, and Au nanoparticles (NPs) for the efficient microheterogeneous catalysis of NaBH<sub>4</sub> hydrolysis for hydrogen production. Niobic acid is the most widely studied Nb<sub>2</sub>O<sub>5</sub> polymorph, and it is employed here for the first time for this key reaction relevant to green energy. Structural insights from XRD, Raman, and FTIR spectroscopies, combined with hydrogen production data, reveal the role of niobic acid's Brønsted acidity in its catalytic activity. The supported NPs showed significantly higher efficiency than the non-supported counterparts regarding turnover frequency, average hydrogen production rate, and cost. Among the tested NPs, PtNPs and NiNPs demonstrate the most favorable results. The data imply mechanism changes during the reaction, and the kinetic isotope assay indicates a primary isotope effect. Reusability assays demonstrate consistent yields over five cycles for PtNPs, although catalytic efficiency decreases, likely due to the formation of reaction byproducts. Sodium borohydride ; Hydrolysis ; Catalysis ; Chemistry ; Nanoparticle ; Organic chemistry ; Nanotechnology ; Materials science Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Nanomaterials for catalytic reactions
Authors: Jingyun Jiang | Yifan Xu | Zheng Wang | Hongbo Zhang | Qun Xu | Yuanjian Li
Source: Energy Materials (article, 2024-11-09)
Field: Materials Science — Materials Chemistry

High-entropy nitrides from dual entropic and enthalpic forces for high-efficiency oxygen evolution reaction The development of high-entropy materials as active and durable catalysts for oxygen evolution reaction is important but challenging for hydrogen production from water electrolysis. In contrast to conventional synthesis strategies that usually involve high-temperature annealing, a novel poly(ethylene glycol)-barbituric acid deep eutectic solvent-assisted strategy was developed in this work to successfully synthesize high-entropy nitrides (HENs) (FeCoNiCuZn)N at a record low temperature of 473 K. Multiple analytical characterizations illustrate that dual entropic and enthalpic forces provided by the poly(ethylene glycol)-barbituric acid deep eutectic solvent play a critical role in the low-temperature synthesis of HENs. The prepared HENs have a microsphere structure consisting of five highly dispersed active metal (Fe, Co, Ni, Cu, and Zn) species, which are conducive to boosting oxygen evolution reaction performance in alkaline media, in terms of a low overpotential of 223 mV at 10 mA cm-2 and sustained durability over 30 h at 400 mA cm-2. This work paves the way for the fabrication of high-entropy materials with excellent electrocatalytic properties for future energy conversion and storage applications. Dual (grammatical number) ; Oxygen ; Nitride ; Entropy (arrow of time) ; Thermodynamics ; Materials science ; Chemistry ; Nanotechnology ; Physics ; Organic chemistry ; Philosophy Machine Learning in Materials Science ; Advanced Memory and Neural Computing ; Electrocatalysts for Energy Conversion
Authors: Xiaoshuai Han | Hongyu Feng | Wei Tian | Kai Zhang | Lei Zhang | Jiangbo Wang | Shaohua Jiang
Source: Polymers (article, 2024-03-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Sandwich Structural Filter Paper–AgNWs/MXene Composite for Superior Electromagnetic Interference Shielding A thin, lightweight and flexible electromagnetic interference (EMI) shielding paper composite is an urgent need for modern military confrontations. Herein, a sandwich-structured EMI shielding paper composite with an easy pavement consisting of a filter paper layer, middle AgNWs/MXene layer, and polyvinyl butyral (PVB) layer was constructed by vacuum-assisted filtration, spraying and air-drying. The middle AgNWs/MXene compound endowed the filter paper with excellent electrical conductivity (166 S cm<sup>-1</sup>) and the fabricated filter paper-AgNWs/MXene-PVB composite exhibits superior EMI shielding (30 dB) with a 141 μm thickness. Remarkably, the specific EMI shielding effectiveness (SSE/t) of the filter paper-AgNWs/MXene-PVB composite reached 13,000 dB cm<sup>2</sup> g<sup>-1</sup> within the X-band frequency range. This value represents one of the highest reported for cellulose-based EMI shielding materials. Therefore, our sandwich-structured filter paper composite with superior EMI shielding performance can be used in the medical and military fields. EMI ; Electromagnetic shielding ; Materials science ; Composite number ; Electromagnetic interference ; Polyvinyl butyral ; Composite material ; Filter (signal processing) ; Layer (electronics) ; Electrical engineering ; Engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Saeesh R. Mangaonkar | Hiroki Hayashi | Wataru Kanna | Suvankar Debbarma | Yu Harabuchi | Satoshi Maeda | Tsuyoshi Mita
Source: Precision Chemistry (article, 2024-02-16)
Field: Chemistry — Organic Chemistry

γ-Butyrolactone Synthesis from Allylic Alcohols Using the CO<sub>2</sub> Radical Anion γ-Butyrolactone structures are commonly found in various natural products and serve as crucial building blocks in organic synthesis. Consequently, the development of methods for synthesizing γ-butyrolactones has garnered significant interest within the organic synthesis community. In this study, we present a direct and highly efficient approach for the synthesis of γ-butyrolactones from allylic alcohols. Notably, this study represents the first instance of γ-butyrolactone synthesis initiated by radical hydrocarboxylation using CO<sub>2</sub> <sup>•-</sup>, generated from metal formates, followed by cyclization. This two-step process is achieved through the synergistic interaction of photoredox and hydrogen atom transfer (HAT) catalysis, resulting in the production of γ-butyrolactones with exceptional efficiency. Additionally, when employing α,α-diaryl allylic alcohol derivatives as substrates, the reaction involves 1,2-aryl migration, which occurs concomitantly with CO<sub>2</sub> <sup>•-</sup> addition, leading to the formation of 4,5-substituted lactones in a good yield. The artificial force induced reaction (AFIR) method identified the preferred 1,2-aryl migration pathway along with potential byproduct pathways, in which the targeted 1,2-migration was found to be the most plausible pathway. Allylic rearrangement ; Chemistry ; Catalysis ; Organic synthesis ; Yield (engineering) ; Aryl ; Combinatorial chemistry ; Alcohol ; Hydrogen atom ; Organic chemistry ; Alkyl ; Materials science Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Yuheng Li | D.-K. Lee | Pengfei Cai | Ziyi Zhang | Prashun Gorai | Pieremanuele Canepa
Source: Scientific Data (article, 2024-01-22)
Field: Materials Science — Materials Chemistry

A database of computed Raman spectra of inorganic compounds with accurate hybrid functionals Raman spectroscopy is widely applied in identifying local structures in materials, but the interpretation of Raman spectra is non-trivial. An accurate computational database of reference spectra calculated with a consistent level of theory can significantly aid in interpreting measured Raman spectra. Here, we present a database of Raman spectra of inorganic compounds calculated with accurate hybrid functionals in density functional theory. Raman spectra were obtained by calculating dynamical matrices and polarizability tensors for structures from the Inorganic Crystal Structure Database. The calculated Raman spectra and other phonon properties (e.g., infrared spectra) are stored in a MongoDB database publicly shared through a web application. We assess the accuracy of our Raman calculations by statistically comparing ~80 calculated spectra with an existing experimental Raman database. To date, the database contains 161 compounds and is continuously growing as we add more materials computed with our automated workflow. Raman spectroscopy ; Polarizability ; Spectral line ; Workflow ; Phonon ; Database ; Density functional theory ; Materials science ; Molecular physics ; Chemistry ; Computational chemistry ; Computer science ; Molecule ; Physics ; Condensed matter physics ; Optics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; X-ray Diffraction in Crystallography