jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chenxi Dong | Yanping Ma | Hong Jiang | Chuang Dong
Source: Journal of the American Ceramic Society (article, 2024-01-05)
Field: Materials Science — Ceramics and Composites

Composition formulas of silicate glasses Abstract We here extend the cluster‐plus‐glue‐atom model, originally developed for metallic glasses, to the interpretation of silicate glass compositions. By referring to β‐SiO 2 crystal structure and to the widely recognized random network model, our model identifies a 16‐basic‐unit (or 32‐cation) composition formula {M 1+ 2 O} n –{M 3+ 2 O 3 } 16−( m + n ) –{M 4+ 2 O 4 } m , where monovalent unit {M 1+ 2 O} and quadrivalent unit {M 4+ 2 O 4 } cannot coexist and the trivalent units {M 3+ 2 O 3 } are constructed from pure trivalent cations such as {(Al,B) 2 O 3 } and from combinations of monovalent and divalent cations with the base quadrivalent Si such as {(Na,K) 2/3 Si 4/3 O 3 } and {(Mg,Ca)SiO 3 }. After analyzing some glasses of historical importance, it is pointed out that most of soda–lime–silica and aluminosilicate glasses satisfy closely {M 3+ 2 O 3 } 16 , as exemplified by ancient glasses as well as by modern ones, such as Container glass, 1980, Jena Standard Glass, and Corning Gorilla glasses of the first generation. On the other hand, borosilicate glasses feature extra {Si 2 O 4 } units ranging from 4 to 9.5 in their 16‐unit formulas, as exemplified by Corning E‐glass and Schott thermometer glass with {Si 2 O 4 } 4 and Corning Pyrex with {Si 2 O 4 } 9.5 containing the highest silica proportion. The number of monovalent cations in 32‐cation formulas follows linear dependences on the average cation valence e / c and on the 16‐unit parameters 2 m − 4 n , showing that, except alkali‐free glasses, the compositions of soda–silicate glasses converge to 2 N 2 + N 3 ≈ 8, where N 2 and N 3 are, respectively, the numbers of divalent and trivalent cations in the 32‐cation formula. The revelation of the composition rule shows the capacity of the cluster‐plus‐glue‐atom model in understanding the compositions of complex glassy systems. Borosilicate glass ; Aluminosilicate ; Mineralogy ; Silicate glass ; Formula unit ; Silicate ; Silica glass ; Materials science ; Soda-lime glass ; Analytical Chemistry (journal) ; Chemistry ; Crystallography ; Crystal structure ; Metallurgy ; Composite material Glass properties and applications ; Luminescence Properties of Advanced Materials ; Mineralogy and Gemology Studies
Authors: Xiaoting Tang | Jun Zhou | Lai Mun Wong | Jianwei Chai | Yi Liu | Shijie Wang | Xiaohe Song
Source: Nanomaterials (article, 2024-04-18)
Field: Materials Science — Materials Chemistry

Strain-Induced Ferromagnetism in Monolayer T″-Phase VTe2: Unveiling Magnetic States and Anisotropy for Spintronics Advancement Two-dimensional (2D) ferromagnets have attracted significant interest for their potential in spintronic device miniaturization, especially since the discovery of ferromagnetic ordering in monolayer materials such as CrI<sub>3</sub> and Fe<sub>3</sub>GeTe<sub>2</sub> in 2017. This study presents a detailed investigation into the effects of the Hubbard U parameter, biaxial strain, and structural distortions on the magnetic characteristics of T″-phase VTe<sub>2</sub>. We demonstrate that setting the Hubbard U to 0 eV provides an accurate representation of the observed structural, magnetic, and electronic features for both bulk and monolayer T″-phase VTe<sub>2</sub>. The application of strain reveals two distinct ferromagnetic states in the monolayer T″-phase VTe<sub>2</sub>, each characterized by minor structural differences, but notably different magnetic moments. The T″-1 state, with reduced magnetic moments, emerges under compressive strain, while the T″-2 state, featuring increased magnetic moments, develops under tensile strain. Our analysis also compares the magnetic anisotropy between the T and T″ phases of VTe<sub>2</sub>, highlighting that the periodic lattice distortion in the T″-phase induces an in-plane anisotropy, which makes it a material with an easy-axis of magnetization. Monte Carlo simulations corroborate our findings, indicating a high Curie temperature of approximately 191 K for the T″-phase VTe<sub>2</sub>. Our research not only sheds light on the critical aspects of the VTe<sub>2</sub> system but also suggests new pathways for enhancing low-dimensional magnetism, contributing to the advancement of spintronics and straintronics. Spintronics ; Condensed matter physics ; Ferromagnetism ; Curie temperature ; Materials science ; Magnetic anisotropy ; Magnetic moment ; Magnetization ; Magnetism ; Monolayer ; Physics ; Nanotechnology ; Magnetic field ; Quantum mechanics 2D Materials and Applications ; Perovskite Materials and Applications ; Multiferroics and related materials
Authors: Valeriy Telichenko | Vladimir Rimshin | Ekaterina Ketsko
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Digital robotic systems for non-destructive reinforced concrete structures testing Monitoring the structures technical condition is the most important task aimed at increasing the reliability and safety of buildings and structures. The robotic digital systems use can significantly increase the visual survey efficiency and reduce the errors at the site. It is necessary to change the approach to non-destructive testing to prevent accidents associated with poor organization of non-destructive testing work. It requires receiving real non-destructive testing data and information about non-destructive testing in real time from «smart» device, verifying non-destructive testing data, combining heterogeneous data from various sources, being able to process all information in one place at one time. The authors discuss automated systems in the robots form for non-destructive quality control, analyze their operating capabilities, and identify each type of robot advantages and disadvantages in this article. The need to develop domestic solutions in the information technologies for non-destructive building structures testing, including made of reinforced concrete, was determined, based on the analytical work results. It has been proven that improving methods for diagnosing as well as the new tools creation and new information technologies use in them can significantly increase modern construction level and subsequent safe maintenance in Russia, and provide new opportunities for industry digitalization. Reinforced concrete ; Computer science ; Structural engineering ; Construction engineering ; Engineering ; Forensic engineering Structural mechanics and materials ; Civil and Structural Engineering Research ; Innovations in Concrete and Construction Materials
Authors: Tadashi Ando | Koji Tamura
Source: Computation (article, 2024-12-02)
Field: Chemistry — Spectroscopy

Quantum Mechanics/Molecular Mechanics Simulations for Chiral-Selective Aminoacylation: Unraveling the Nature of Life Biological phenomena are chemical reactions, which are inherently non-stopping or “flowing” in nature. Molecular dynamics (MD) is used to analyze the dynamics and energetics of interacting atoms, but it cannot handle chemical reactions involving bond formation and breaking. Quantum mechanics/molecular mechanics (QM/MM) umbrella sampling MD simulations gives us a significant clue about transition states of chemical reactions and their energy levels, which are the pivotal points in understanding the nature of life. To demonstrate the importance of this method, we present here the results of our application of it to the elucidation of the mechanism of chiral-selective aminoacylation of an RNA minihelix considered to be a primitive form of tRNA. The QM/MM MD simulation, for the first time, elucidated the “flowing” atomistic mechanisms of the reaction and indicated that the L-Ala moiety stabilizes the transition state more than D-Ala, resulting in L-Ala preference in the aminoacylation reaction in the RNA. The QM/MM method not only provides important clues to the elucidation of the origin of homochirality of biological systems, but also is expected to become an important tool that will play a critical role in the analysis of biomolecular reactions, combined with the development of artificial intelligence. Molecular mechanics ; Aminoacylation ; Physics ; Quantum mechanics ; Molecular dynamics ; Chemistry ; Transfer RNA Molecular spectroscopy and chirality ; Surface Chemistry and Catalysis ; Origins and Evolution of Life
Authors: Roberto Zagami | Maria Angela Castriciano | Mariachiara Trapani | Andrea Romeo | Luigi Monsù Scolaro
Source: Molecules (article, 2024-01-18)
Field: Materials Science — Materials Chemistry

Interaction of Aromatic Amino Acids with Metal Complexes of Tetrakis-(4-Sulfonatophenyl)Porphyrin The interaction of a series of metal derivatives of 5, 10, 15, 20-<i>tetrakis</i>(4-sulfonato-phenyl)porphyrin (MTPPS<sub>4</sub>, M = Cu(II), Pt(II), Ni(II), Zn(II) and Co(II)), including the metal free porphyrin (TPPS<sub>4</sub>), with the aromatic amino acids L-tryptophan (L-Trp), L-and D-phenylalanine (L-and D-Phe) and L-histidine (L-His) have been investigated through UV/Vis spectroscopy. The amino acid L-serine (L-Ser) has been included as reference compound. The spectroscopic changes induced by adding the amino acids have been exploited to evaluate the extent of interaction between the molecular components in the supramolecular adducts. The binding constants have been estimated for most of the investigated systems, assuming a simple 1:1 equilibrium. The bathochromic shifts of the B-bands, the extent of hypochromicity and the binding constants have been analyzed through two chemical descriptors. All the data point to the important role played by the steric hindrance introduced by axial ligands coordinated to the metal ions and to the degree of hydrophobicity and size of the aromatic moiety in the amino acids. Porphyrin ; Chemistry ; Metal ; Amino acid ; Combinatorial chemistry ; Organic chemistry ; Stereochemistry ; Medicinal chemistry ; Biochemistry Porphyrin and Phthalocyanine Chemistry ; Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials
Authors: Zun Liang | Xin Zhang | Yashen Wang | Songtai Lv | Dmitri V. Alexandrov | Hongtao Liang | Yang Yang
Source: Crystals (article, 2024-03-22)
Field: Materials Science — Materials Chemistry

A Comparative Computational Study of the Solidification Kinetic Coefficients for the Soft-Sphere BCC-Melt and the FCC-Melt Interfaces Using the non-equilibrium molecular dynamics (NEMD) simulations and the time-dependent Ginzburg–Landau (TDGL) theory for solidification kinetics, we study the crystal-melt interface (CMI) kinetic coefficients for both the soft-sphere (SS) BCC-melt and the FCC-melt interfaces, modeled with the inverse-power repulsive potential (n=8). The collective dynamics of the interfacial liquids at four equilibrium CMIs are calculated and employed to eliminate the discrepancy between the predictions of the kinetic coefficient using the NEMD simulations and the TDGL solidification theory. The speedup of the two modes of the interfacial liquid collective dynamics (at wavenumbers equal to the principal and the secondary reciprocal lattice vector of the grown crystal) at the equilibrium FCC CMI is observed. The calculated local collective dynamics of the SS BCC CMIs are compared with the previously reported data for the BCC Fe CMIs, validating a hypothesis proposed recently that the density relaxation times of the interfacial liquids at the CMIs are anisotropic and material dependent. With the insights provided by the improved application of the TDGL solidification theory, an attempt has been made to interpret the variation physics of the crystal-structure dependence of the solidification kinetic coefficient. Kinetic energy ; Materials science ; Thermodynamics ; Mechanics ; Physics ; Classical mechanics Solidification and crystal growth phenomena ; Metallurgical Processes and Thermodynamics ; Intermetallics and Advanced Alloy Properties
Authors: Jerry Yao-Chieh Hu | Pei-Hsuan Chang | Robin H. Luo | Hongyu Chen | Weijian Li | Wei-Po Wang | Han Liu
Source: arXiv (Cornell University) (preprint, 2024-04-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Outlier-Efficient Hopfield Layers for Large Transformer-Based Models We introduce an Outlier-Efficient Modern Hopfield Model (termed $\mathrm{OutEffHop}$) and use it to address the outlier inefficiency problem of {training} gigantic transformer-based models. Our main contribution is a novel associative memory model facilitating \textit{outlier-efficient} associative memory retrievals. Interestingly, this memory model manifests a model-based interpretation of an outlier-efficient attention mechanism (${\rm Softmax}_1$): it is an approximation of the memory retrieval process of $\mathrm{OutEffHop}$. Methodologically, this allows us to introduce novel outlier-efficient Hopfield layers as powerful alternatives to traditional attention mechanisms, with superior post-quantization performance. Theoretically, the Outlier-Efficient Modern Hopfield Model retains and improves the desirable properties of standard modern Hopfield models, including fixed point convergence and exponential storage capacity. Empirically, we demonstrate the efficacy of the proposed model across large-scale transformer-based and Hopfield-based models (including BERT, OPT, ViT, and STanHop-Net), benchmarking against state-of-the-art methods like $\mathtt{Clipped\_Softmax}$ and $\mathtt{Gated\_Attention}$. Notably, $\mathrm{OutEffHop}$ achieves an average reduction of 22+\% in average kurtosis and 26+\% in the maximum infinity norm of model outputs across four models. Code is available at \href{https://github.com/MAGICS-LAB/OutEffHop}{GitHub}; models are on \href{https://huggingface.co/collections/magicslabnu/outeffhop-6610fcede8d2cda23009a98f}{Hugging Face Hub}; future updates are on \href{https://arxiv.org/abs/2404.03828}{arXiv}. Outlier ; Transformer ; Computer science ; Artificial intelligence ; Anomaly detection ; Algorithm ; Pattern recognition (psychology) ; Data mining ; Engineering ; Electrical engineering ; Voltage Magnetic Properties and Applications ; Model Reduction and Neural Networks
Authors: Jeehwan Kim | Junyoung Kwon | Kyoung Yeon Kim | Dong-Won Jang | Min Seok Yoo | Alum Jung | Woon Ih Choi | Yeonchoo Cho | Changhyun Kim | Huije Ryu | Eunji Yang | Eun-Kyu Lee | Chang‐Seok Lee | Sangwon Kim | Uihui Kwon | Sung Kyu Lim | Kyung‐Eun Byun | Minsu Seol
Source: Research Square (preprint, 2024-07-10)
Field: Materials Science — Materials Chemistry

Gate structuring on bilayer transition metal dichalcogenides enables ultrahigh current density Structuring ; Bilayer ; Current (fluid) ; Materials science ; Nanotechnology ; Transition metal ; Condensed matter physics ; Current density ; Engineering physics ; Optoelectronics ; Chemistry ; Physics ; Electrical engineering ; Engineering ; Business ; Quantum mechanics 2D Materials and Applications ; Graphene research and applications ; Advanced Memory and Neural Computing
Authors: Beatrice Gianibbi | Anna Visibelli | Giacomo Spinsanti | Ottavia Spiga
Source: International Journal of Molecular Sciences (article, 2024-07-21)
Field: Chemistry — Organic Chemistry

Three-Dimensional Quantitative Structure–Activity Relationship Study of Transient Receptor Potential Vanilloid 1 Channel Antagonists Reveals Potential for Drug Design Purposes Transient receptor potential vanilloid 1 (TRPV1) was reported to be a putative target for recovery from chronic pain, producing analgesic effects after its inhibition. A series of drug candidates were previously developed, without the ability to ameliorate the therapeutic outcome. Starting from previously designed compounds, derived from the hybridization of antagonist SB-705498 and partial agonist MDR-652, we performed a virtual screening on a pharmacophore model built by exploiting the Cryo-EM 3D structure of a nanomolar antagonist in complex with the human TRPV1 channel. The pharmacophore model was described by three pharmacophoric features, taking advantage of both the bioactive pose of the antagonist and the receptor exclusion spheres. The results of the screening were implemented inside a 3D-QSAR model, correlating with the negative decadic logarithm of the inhibition rate of the ligands. After the validation of the obtained 3D-QSAR model, we designed a new series of compounds by introducing key modifications on the original scaffold. Again, we determined the compounds' binding poses after alignment to the pharmacophoric model, and we predicted their inhibition rates with the validated 3D-QSAR model. The obtained values resulted in being even more promising than parent compounds, demonstrating that ongoing research still leaves much room for improvement. Transient receptor potential channel ; Drug ; Pharmacology ; Chemistry ; Receptor potential ; TRPV1 ; Receptor ; Biophysics ; Medicine ; Biology ; Biochemistry Free Radicals and Antioxidants ; Ion Channels and Receptors ; Receptor Mechanisms and Signaling
Authors: P. V. Yeswanth | M.Saisanika | S. Deivalakshmi
Source: JOURNAL OF ADVANCED APPLIED SCIENTIFIC RESEARCH (article, 2024-05-30)
Field: Chemistry — Analytical Chemistry

Self-Governing Feedback Network (SGFN) Based Super Resolution for bean leaf disease detection Crop loss caused by diseases that result from a range of insects, bacteria, viruses, and fungi has been a severe concern for generations that demands global attention. As a result, diagnosing crop diseases as soon as feasible can dramatically reduce production loss and enhance monetary value. The Self-governing Feedback Network (SGFN) model is suggested in this paper for producing Super Resolution images from low-resolution bean leaf images and recognizing disease. On the bean leaf dataset, the proposed SGFN model is tested for super-resolution factors 2, 4, and 6. PSNRs of 31.27, 35.653, and 37.721 are achieved for super-resolution factors 2, 4, and 6, respectively, with classification accuracies of 99.54, 98.73, and 97.64. Resolution (logic) ; Computer science ; Remote sensing ; Artificial intelligence ; Biology ; Geography Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Remote Sensing and Land Use
Authors: Jinjin Zhao | Jie Zhao | Fei Lin | Lili Xu | Zhi‐Gang Chen | Yuqin Jiang | Guoan Zhao
Source: BMC Cancer (article, 2024-10-13)
Field: Chemistry — Organic Chemistry

A quinoline-2-thione derivative as a novel chemotherapy drug candidate displays anti-tumor activity in vitro and in vivo Ovarian cancer is the fifth most prevalent cancer in women. Chemotherapy is a major treatment option for patients with advanced ovarian cancer (OC). Quinoline-2-thione and its derivatives are potential candidates for tumor therapy. In this study, we investigated the anticancer activity of the quinoline-2-thione derivative KA3D against ovarian cancer. The effect of KA3D on the viability of ovarian cancer cells was evaluated using MTT assay, and its effects on apoptosis and the cell cycle were detected using flow cytometry. Western blotting was performed to identify apoptosis-and cell cycle-related proteins altered by KA3D treatment. A xenograft model was used to verify the inhibitory effect of KA3D in vivo. H&E staining, biochemical indicator detection, and blood cell counts were used to observe the toxicity and side effects of KA3D. KA3D treatment impeded cell viability, induced apoptosis, and impeded the G2 phase of the cell cycle in ovarian cancer cells. Mechanistically, we found that KA3D enhanced the expression of proapoptotic molecules such as BAX and Caspase 3, while antiapoptotic proteins such as BCL2 were inhibited. The G0/G1 phase-related protein cyclin D1 was reduced and the G2 phase-related protein cyclin B1 was upregulated. In vivo, KA3D displayed potent anticancer activity, with no apparent toxicity in BABLC/c nude mice bearing SKOV3 cells. KA3D demonstrated remarkable chemotherapeutic drug efficacy in terms of significant cancer suppression in vitro and in vivo with low toxicity. In vivo ; Medicine ; Surgical oncology ; Quinoline ; Chemotherapy ; In vitro ; Pharmacology ; Drug ; Cancer research ; Oncology ; Internal medicine ; Chemistry ; Biology ; Biochemistry ; Genetics Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Cancer Mechanisms and Therapy
Authors: Kiran Thatikonda Kiran Thatikonda
Source: Journal of Electrical Systems (article, 2024-01-25)
Field: Materials Science — Materials Chemistry

Intelligent Electric Grid Maintenance via an Adaptive Predictive Maintenance Optimization Algorithm This study presents a novel framework for the predictive maintenance of electric grid infrastructure, leveraging an Adaptive Predictive Maintenance Optimization (APMO) algorithm. Our comprehensive system architecture integrates IoT sensors and drone surveillance, harnessing grid computing for data processing and machine learning for analytics. The APMO algorithm, underpinned by reinforcement learning, dynamically refines maintenance schedules, enhancing operational efficiency. Results from simulated sensor data exhibit a negligible correlation, indicating a multi-faceted approach to predictive analytics. Specifically, the Health Index distribution showed a wide range of 0.7 to 1.0, while the electrical current maintained a stable mean at 10 A. Further, the APMO algorithm demonstrated a promising improvement in maintenance efficiency from 40% to 75% over a year. This research introduces a scalable, robust system for grid management, paving the way for smarter infrastructure maintenance. Predictive maintenance ; Computer science ; Grid ; Algorithm ; Optimization algorithm ; Mathematical optimization ; Reliability engineering ; Engineering ; Mathematics High voltage insulation and dielectric phenomena ; Electricity Theft Detection Techniques ; Machine Fault Diagnosis Techniques
Authors: Universitas Widyatama | Selly Septianissa | Komang Widhi Widantha | Politeknik Negeri Bali | Muhamad Waldi | Universitas Jenderal Achmad Yani
Source: Logic Jurnal Rancang Bangun dan Teknologi (article, 2024-07-31)
Field: Materials Science — Materials Chemistry

INVESTIGATION OF TEMPERATURES AND HOLDING TIMES ON HIGH-STRENGTH LOW-ALLOY STEEL FOR TANK TRACK LINKS In Indonesia, the reliance on foreign countries for military components persists, including tank track links which are crucial for combat vehicles. These components require mechanical properties such as wear resistance and toughness to ensure high safety standards. High Strength Low Alloy (HSLA) steel is used, necessitating precise composition and appropriate heat treatment processes. This study varied compositions and heat treatments to achieve desired properties, producing prototypes with five predetermined compositions. The heat treatment process involves initially heating the samples to 860°C for 30 minutes for uniformity, followed by various treatments including quenching in oil, normalizing, and multiple cycles of quenching with tempering at different temperatures and durations to refine microstructure and adjust hardness of the alloy. Results showed optimal mechanical properties in composition no. 4 after normalizing with a blower, achieving a hardness of 31 HRC. This research aimed to optimize mechanical performance during operational conditions through variations in temperatures and holding times. Track (disk drive) ; Alloy ; Metallurgy ; Materials science ; Alloy steel ; High strength steel ; Forensic engineering ; Engineering ; Mechanical engineering Material Properties and Failure Mechanisms ; Metal Alloys Wear and Properties ; Engineering Structural Analysis Methods