jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Élie Bretin | Antonin Chambolle | Simon Masnou
Source: arXiv (Cornell University) (preprint, 2024-12-20)
Field: Materials Science — Materials Chemistry

A Cahn--Hilliard--Willmore phase field model for non-oriented interfaces We investigate a new phase field model for representing non-oriented interfaces, approximating their area and simulating their area-minimizing flow. Our contribution is related to the approach proposed in arXiv:2105.09627 that involves ad hoc neural networks. We show here that, instead of neural networks, similar results can be obtained using a more standard variational approach that combines a Cahn-Hilliard-type functional involving an appropriate non-smooth potential and a Willmore-type stabilization energy. We give a $Γ$-convergence analysis of this phase field model in dimension $1$ and, for radially symmetric functions, in arbitrary dimension. We also propose a simple numerical scheme to approximate its $L^2$-gradient flow. We illustrate numerically that the new flow approximates fairly well the mean curvature flow of codimension $1$ or $2$ interfaces in dimensions $2$ and $3$. Balanced flow ; Willmore energy ; Dimension (graph theory) ; Mean curvature flow ; Simple (philosophy) ; Flow (mathematics) ; Type (biology) ; Curvature ; Artificial neural network ; Codimension ; Mathematics ; Phase (matter) ; Mathematical analysis ; Topology (electrical circuits) ; Mean curvature ; Computer science ; Geometry ; Physics ; Pure mathematics ; Quantum mechanics ; Combinatorics ; Artificial intelligence Solidification and crystal growth phenomena ; Advanced Mathematical Modeling in Engineering ; Block Copolymer Self-Assembly
Authors: Suresh Poudel | Zuo‐Fei Yuan | Yingxue Fu | Long Wu | Him K. Shrestha | Anthony A. High | Junmin Peng | Xusheng Wang
Source: Journal of Proteome Research (article, 2024-12-23)
Field: Chemistry — Spectroscopy

JUMPlib: Integrative Search Tool Combining Fragment Ion Indexing with Comprehensive TMT Spectral Libraries The identification of peptides is a cornerstone of mass spectrometry-based proteomics. Spectral library-based algorithms are well-established methods to enhance the identification efficiency of peptides during database searches in proteomics. However, these algorithms are not specifically tailored for tandem mass tag (TMT)-based proteomics due to the lack of high-quality TMT spectral libraries. Here, we introduce JUMPlib, a computational tool for a TMT-based spectral library search. JUMPlib comprises components for generating spectral libraries, conducting library searches, filtering peptide identifications, and quantifying peptides and proteins. Fragment ion indexing in the libraries increases the search speed and utilizing the experimental retention time of precursor ions improves peptide identification. We found that methionine oxidation is a major factor contributing to large shifts in peptide retention time. To test the JUMPlib program, we curated two comprehensive human libraries for the labeling of TMT6/10/11 and TMT16/18 reagents, with ∼286,000 precursor ions and ∼304,000 precursor ions, respectively. Our analyses demonstrate that JUMPlib, employing the fragment ion index strategy, enhances search speed and exhibits high sensitivity and specificity, achieving approximately a 25% increase in peptide-spectrum matches compared to other search tools. Overall, JUMPlib serves as a streamlined computational platform designed to enhance peptide identification in TMT-based proteomics. Both the JUMPlib source code and libraries are publicly available. Database search engine ; Identification (biology) ; Search engine indexing ; Proteomics ; Peptide ; Tandem mass spectrometry ; Computer science ; Peptide library ; Tandem mass tag ; Computational biology ; Mass spectrometry ; Chemistry ; Fragment (logic) ; Search engine ; Quantitative proteomics ; Combinatorial chemistry ; Peptide sequence ; Biology ; Chromatography ; Information retrieval ; Biochemistry ; Algorithm Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: A.A. Simonyan | G.M. Toichubekova | G.P. Zaretskaya
Source:  (article, 2024-12-12)
Field: Materials Science — Polymers and Plastics

INVESTIGATION OF THE PROPERTIES OF FELT FOR THE MANUFACTURE OF OUTERWEAR This article examines the essence of the impact of globalization on the human axiosphere in the context of marriage and family relations at the turn of the XX-XXI centuries.The features of the influence of Western culture on the traditional attitude to the institution of the family are revealed.Having analyzed their main features and causes during the writing of this article, the author proposed ways to solve them and made the appropriate conclusions. Computer science ; Materials science Textile materials and evaluations
Authors: Imane Abdelli | Faiçal Hassani | Sarra Ghalem | Sohayb Bekkal Brikci | Ihab Sid Ahmed Nour | Andrés Reyes‐Chaparro | Amina Belhadji | Mohamed El Hadi Ghalem | Abdelkarim Ferouani
Source: Biologija (article, 2024-12-16)
Field: Chemistry — Organic Chemistry

Screening the phytochemical components of Ruta montana L. for their inhibitory activity to reduce the progress of osteoarthritis: an in silico study The species Ruta montana L. is well known for its medicinal characteristics. It is employed in traditional medicine where its constituent parts include a variety of physiologically active chemicals that give it its therapeutic potential. Our in silico research on the ligand molecules of R. montana L. shows the inhibitory efficacy of these compounds on the enzymes aggrecanase-1 (ADAMTS-4) and aggrecanase-2 (ADAMTS-5) responsible for the degradation of human articular cartilage in osteoarthritis. By using molecular docking simulation, the interaction between the ligand molecules of the plant researched and these enzymes was identified. These compounds scored higher in the in silico research of the components 2-Undecanol acetate, 2-Nonanol acetate, Nonan-2-one, Psoralen, and Undecan-2-one, corresponding to a larger inhibitory activity when compared to those of the commercially available medications for osteoarthritis. Phytochemical ; In silico ; Traditional medicine ; Inhibitory postsynaptic potential ; Chemistry ; Pharmacology ; Biology ; Biochemistry ; Medicine ; Neuroscience ; Gene Synthesis and biological activity ; Plant chemical constituents analysis ; Synthesis and Reactivity of Sulfur-Containing Compounds
Authors: Krzysztof M. Graczyk | Beata E. Kowal | Artur M. Ankowski | Rwik Dharmapal Banerjee | Jose Luis Bonilla | Hemant Prasad | J. T. Sobczyk
Source: arXiv (Cornell University) (preprint, 2024-08-19)
Field: Materials Science — Surfaces, Coatings and Films

Electron-nucleus cross sections from transfer learning Transfer learning (TL) allows a deep neural network (DNN) trained on one type of data to be adapted for new problems with limited information. We propose to use the TL technique in physics. The DNN learns the details of one process, and after fine-tuning, it makes predictions for related processes. We consider the DNNs, trained on inclusive electron-carbon scattering data, and show that after fine-tuning, they accurately predict cross sections for electron interactions with nuclear targets ranging from helium-3 to iron. Nucleus ; Electron ; Physics ; Nuclear physics ; Psychology ; Neuroscience Electron and X-Ray Spectroscopy Techniques ; Nuclear Physics and Applications ; X-ray Spectroscopy and Fluorescence Analysis
Authors: Nydia Roxana Varela-Rosales | Michael Engel
Source: Soft Matter (article, 2024-12-04)
Field: Materials Science — Materials Chemistry

Computational self-assembly of a six-fold chiral quasicrystal Quasicrystals are unique materials characterized by long-range order without periodicity. They are observed in systems such as metallic alloys, soft matter, and particle simulations. Unlike periodic crystals, which are invariant under real-space symmetry operations, quasicrystals possess symmetry that requires description by a space group in reciprocal space. In this study, we report the self-assembly of a six-fold chiral quasicrystal using molecular dynamics simulations of a two-dimensional particle system. The particles interact <i>via</i> the Lennard-Jones-Gauss pair potential and are subjected to a periodic substrate potential. We confirm the presence of chiral symmetry through diffraction patterns and order parameters, revealing unique local motifs in both real and reciprocal space. The quasicrystal's properties, including the tiling structure and symmetry and the extent of diffuse scattering, are strongly influenced by substrate potential depth and temperature. Our results provide insights into the mechanisms of chiral quasicrystal formation and the role and potential of external fields in tailoring quasicrystal structures. Quasicrystal ; Invariant (physics) ; Fold (higher-order function) ; Soft matter ; Materials science ; Crystallography ; Self-assembly ; Condensed matter physics ; Physics ; Nanotechnology ; Chemistry ; Quantum mechanics ; Computer science ; Colloid ; Physical chemistry Quasicrystal Structures and Properties ; Supramolecular Self-Assembly in Materials ; Nanocluster Synthesis and Applications
Authors: Rujun Wang | Yongliang Tang | Dong Chen | Cong Wei | Wei Zhou | Xiaopu Ren | Caili Dai
Source: Research Square (preprint, 2024-12-02)
Field: Chemistry — Analytical Chemistry

Wax deposition law of Bozi ultra-deep condensate gas reservoir in Tarim basin Wax ; Deposition (geology) ; Wellbore ; Petroleum engineering ; Volumetric flow rate ; Pour point ; Chemistry ; Materials science ; Geology ; Composite material ; Mechanics ; Structural basin ; Physics Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: M. N. Moskovsky | Mikhail V. Belyakov | Igor Yu. Efremenkov
Source: Agricultural machinery and technologies (article, 2024-12-17)
Field: Chemistry — Analytical Chemistry

Photoluminescent Device for Monitoring Fusarium Infection in Seeds Plant diseases reduce crop yields and can significantly undermine the sustainability of the agricultural sector. Early detection is crucial for effective disease control and management. An analysis of optical methods and devices for diagnosing plant infestations was carried out. ( Research purpose ) To develop a device for optical photoluminescence diagnostics of Fusarium infestation in cereal seeds. ( Materials and methods ) Fusarium-infected seeds of Irishka 172 winter wheat and Moskovsky 86 barley were studied. ( Results and discussion ) A universal device for measuring wheat and barley infestation must be equipped with three radiation sources, operating at wavelengths of 362, 424, and 485 nanometers. The VLMU3510-365-130 LED is most suitable for exciting luminescence at 362 nanometers, the CREELED424 LED is optimal for 424 nanometers, and the XPEBBL-L1 LED is ideal for 485 nanometers. The VEMD5510 photodiode was chosen to detect seed luminescence in the ranges of 390-550 and 510-670 nanometers, while the BPW21R photodiode was selected for the range of 450-600 nanometers. Additionally, a microcontroller, operational amplifier, display, keyboard and other components were also selected. A block diagram was developed that includes incorporating light-optical and electronic units, along with a power supply. During laboratory tests of the LUM VIM-1 device prototype, photosignal responses were observed at 362, 424 and 485 nanometers for wheat and barley seeds with varying infestation levels. The method for determining Fusarium infection includes sample preparation, excitation and detection of photoluminescence, amplification of the photoluminescence signal ratio, and calculation of infection levels using calibration equations. ( Conclusions ) Based on the energy efficiency criterion, radiation sources and receivers were selected for the device used in the express monitoring of Fusarium infection levels in wheat and barley seeds. During laboratory tests, previously obtained dependencies of seed photoluminescence fluxes on infection levels were confirmed, and the calibration characteristics of the developed device were refined. Fusarium ; Photoluminescence ; Computer science ; Biology ; Materials science ; Horticulture ; Optoelectronics Spectroscopy and Chemometric Analyses ; Mycotoxins in Agriculture and Food ; Plant Pathogens and Fungal Diseases
Authors: Chubin Huang | Abhishek Rakshit | Gianluca Janka | Zaher Salman | Andreas Suter | T. Prokscha | Benjamin A. Frandsen | Yoav Kalcheim
Source: arXiv (Cornell University) (preprint, 2024-10-30)
Field: Materials Science — Polymers and Plastics

Magnetic precursor to the structural phase transition in V$_2$O$_3$ The coupling between structural, electronic and magnetic degrees of freedom across the metal-insulator transition in V2O3 makes it hard to determine the main driving mechanism behind the transition. Specifically, the role of magnetism has been debated and its interplay with the other transitions has not been established. To address this issue, we use a combination of muon spin relaxation/rotation, electrical transport and reciprocal space mapping which allows to correlate magnetic, electronic and structural degrees of freedom in strain-engineered V2O3 thin films. Evidence is found for a magnetic instability in the vicinity of the structural transition. This is manifested as a decrease in the antiferromagnetic moment with temperature leading to a virtual Néel transition temperature which coincides with that of the structural and electronic transitions. Moreover, we find evidence for an onset of antiferromagnetic (AF) fluctuations in the rhombohedral phase even without a structural transition to the monoclinic phase. The non-congruence of the structural and magnetic transitions increases as the transition temperature is reduced by strain. In samples where the transition is most strongly suppressed by strain, a depth-dependent magnetic state is observed. These results reveal the importance of an AF instability in the paramagnetic phase in triggering the metal-insulator transition and the crucial role of the structural transition in allowing for the formation of an ordered AF state. Phase (matter) ; Phase transition ; Transition (genetics) ; Condensed matter physics ; Crystallography ; Materials science ; Chemistry ; Physics ; Quantum mechanics Transition Metal Oxide Nanomaterials
Authors: А. В. Хромов
Source:  (article, 2024-12-11)
Field: Chemistry — Organic Chemistry

THE ZINC PHTHALOCYANINE AND AN ANTI-CANCER DRUG ON THE BASIS IT The article presents an analysis of the theoretical foundations of the concept of entrepreneurial leadership.The key approaches to the definition of entrepreneurial leadership have been identified, which make it possible to trace the evolution of the development of the concept.The origins of the concept of entrepreneurial leadership, which lie at the intersection of the theoretical foundations of leadership and entrepreneurship, are determined.The characteristics and main roles of entrepreneurial leadership are given.The directions and parameters of entrepreneurial leadership research are indicated, including the factors of formation, components and connections of entrepreneurial leadership and the results of the team's activities. Cancer ; Zinc ; Drug ; Zinc compounds ; Medicine ; Cancer research ; Computer science ; Materials science ; Internal medicine ; Pharmacology ; Metallurgy Synthesis and Characterization of Heterocyclic Compounds ; Porphyrin and Phthalocyanine Chemistry
Authors: İlknur YILMAZ | Mehmet Burak Büyükcan
Source: Türk Tarım ve Doğa Bilimleri Dergisi (article, 2024-01-28)
Field: Chemistry — Analytical Chemistry

Yakın Kızılötesi Spektroskopisi Kullanılarak Olgunlaşma Aşamasındaki Çilek Meyvesinin Bazı Kalite Özelliklerinin Hasarsız Tespiti Yapılan çalışmada, Albion çeşidi (Fragaria ananassa) çilek örneklerinde Fourier dönüşümü (FT-NIR) yakın kızılötesi spektroskopi tekniği kullanılarak ürünlerin iç ve dış kalite özellikleri tahmin edilmesi amaçlanmaktadır. Çilek meyvelerinin raf ömürleri hasattan sonra kısa olmasından dolayı özellikle ihraç edilmekte olan ürünler için kalite özellikleri önemli bir kriterdir. FT-NIR gibi hasarsız ölçüm sistemleri kullanılarak ürünlerin kalite özelliklerinin belirlenmesi kimyasal ya da fiziksel metotlara göre daha az zaman alıcı ve daha az maliyetlidir. Özellikle ihracatı gerçekleştirilen ürünler için kalite özellikleri önem arz etmektedir. Çilek örneklerinin hasarsız spektroskopik ölçümleri yansıma (780-2500 nm) ve geçirgenlik (800-1725 nm) teknikleri kullanılarak yapılmıştır. Genel olarak renk özellikleri açısından her iki ölçüm yönteminde (Yansıma ve Geçirgenlik) yüksek kalibrasyon ve doğrulama sonuçları elde edilmiştir. Geçirgenliğe ilişkin renk tonu tahmin değerlerinin doğrulama için R2=84.81 (RMSECV= 0.347) ve kalibrasyon için R2=91.77 (RMSEE= 0.268) ile en iyi sonucu vereceği tahmin edilmiştir. Yansıma modunda, olgunlaşma sırasında doğrulama için kırmızı renk değişkeni R2=82.19 (RMSECV= 5.81) ve kalibrasyon için R2=89.42 (RMSEE= 4.73) ile a* değerinin yüksek tahmin performansı göstermiştir. Diğer taraftan, içsel özelliklerin tahmin performansı, renk özelliklerine göre daha düşük kalmıştır. En başarılı tahmin performansı yansıma modunda çözülebilir kuru madde oranı (R2=50.66; RMSECV= 0.951) için, geçirgenlik modunda ise pH (R2=58.21; RMSECV= 0.0472) için bulunmuştur. Sonuçlardan da anlaşılacağı üzere çilek ürünlerinin olgunlaşma döneminde renk özelliklerinin zarar görmeden tahmin edilmesinde FT-NIR spektroskopisi kullanılması oldukça başarılı olurken, iç özelliklerin tahmininde daha kısıtlayıcı sonuçlar elde edilmiştir. Ripening ; Stage (stratigraphy) ; Infrared ; Infrared spectroscopy ; Chemistry ; Horticulture ; Biology ; Botany ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Meat and Animal Product Quality
Authors: Alaa Agala | Muhammad Khan | Feiyang He | Abdulaaziz Alnuman
Source: Processes (article, 2024-07-20)
Field: Materials Science — Materials Chemistry

Leakage Quantification in Metallic Pipes under Different Corrosion Exposure Times The combined effects of aqueous corrosion, stress factors, and seeded cracks on leakage in cast iron pipes have not been thoroughly examined due to the complexity and difficulty in predicting their interactions. This study seeks to address this gap by investigating the interdependencies between corrosion, stress, and cracks in cast iron pipes to optimise the material selection and design in corrosive environments. Leakage experiments were conducted under simulated localised corrosive conditions and internal pressure, revealing that leakage increased from 0 to 25 mL with crack sizes of 0.5 mm, 0.8 mm, 1 mm, and 1.2 mm, along with corrosion times of 0, 120, 160, and 200 h, and varying stress levels. An empirical model was developed using a curve-fitting approach to map the relationships among corrosion time, crack propagation, and leakage amount. The results demonstrate that the interaction between corrosion, stress, and crack propagation was complex and nonlinear, and the leakage amount increased from 0.7 to 0.10 mm every 15 min, as evidenced by SEM microstructure images and empirical data. Corrosion ; Leakage (economics) ; Materials science ; Metal ; Metallurgy ; Environmental science ; Nuclear engineering ; Forensic engineering ; Engineering Corrosion Behavior and Inhibition ; Structural Integrity and Reliability Analysis ; High voltage insulation and dielectric phenomena
Source: Nanosistemi Nanomateriali Nanotehnologii (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

Machine Learning of the Physicothermal Properties of Graphene Graphene is the emerging area of nanomaterials due to their prospect for coming generation electronic devices.Various studies of graphene have been carried out to investigate the phonon properties, elastic properties.However, the physicothermal properties such as heat capacity and Grneisen parameter have been neglected.The Grneisen parameter is the main physical parameter in thermal expansion mechanisms.These parameters are generally positive for some modes, but they are found to be negative for q values in high-symmetry directions.They are found negative for acoustic mode in case of graphene.The Debye model for the specific heat at low temperatures is also taken into account for acoustic branches.The heat capacity of the graphene is also computed.Physicothermal properties investigated by PYTHON program is agreed very close with the result of other researchers. . , . - , , . . , , , q . . . .- , PYTHON, . Graphene ; Materials science ; Nanotechnology ; Computer science Machine Learning in Materials Science ; Graphene research and applications ; Carbon Nanotubes in Composites
Authors: I.F. Jones
Source: arXiv (Cornell University) (preprint, 2024-05-17)
Field: Chemistry — Spectroscopy

Diffusion Geometry We introduce diffusion geometry as a new framework for geometric and topological data analysis. Diffusion geometry uses the Bakry-Emery $Γ$-calculus of Markov diffusion operators to define objects from Riemannian geometry on a wide range of probability spaces. We construct statistical estimators for these objects from a sample of data, and so introduce a whole family of new methods for geometric data analysis and computational geometry. This includes vector fields and differential forms on the data, and many of the important operators in exterior calculus. Unlike existing methods like persistent homology and local principal component analysis, diffusion geometry is explicitly related to Riemannian geometry, and is significantly more robust to noise, significantly faster to compute, provides a richer topological description (like the cup product on cohomology), and is naturally vectorised for statistics and machine learning. We find that diffusion geometry outperforms multiparameter persistent homology as a biomarker for real and simulated tumour histology data and can robustly measure the manifold hypothesis by detecting singularities in manifold-like data. Geometry ; Diffusion ; Physics ; Mathematics ; Thermodynamics Adsorption, diffusion, and thermodynamic properties of materials
Authors: Gaurav Bajaj | Gayathri Davu
Source: International Journal of Research in Medical Sciences (article, 2024-08-31)
Field: Materials Science — Biomaterials

Nanotechnology based drug delivery in cancer treatment: enabling controlled and targeted release of medications The advent of nanotechnology in drug delivery has revolutionized cancer treatment, offering controlled and targeted release of therapeutic agents. This study investigates the impact and effectiveness of various nanoparticle-grounded drug delivery systems (DDSs) in cancer therapy. A qualitative analysis of secondary literature was conducted to explore the types, targeting mechanisms, and clinical applications of nanoparticles (NPs) in cancer treatment. The study categorized NPs into organic, inorganic, and hybrid types and examined their roles in passive and also active targeting of cancer cells. The findings reveal the significant diversity and efficacy of NPs in enhancing drug delivery efficiency while minimizing systemic toxicity. Notable examples of clinically approved nanotherapeutic formulation medications include Doxil®, Myocet®, and Abraxane®, which have shown improved drug pharmacokinetics and biodistribution. Nanotechnology offers transformative potential in cancer therapy, providing promising avenues for the development of advanced and personalized cancer therapeutics. Medicine ; Drug delivery ; Drug ; Targeted drug delivery ; Cancer ; Nanotechnology ; Pharmacology ; Intensive care medicine ; Internal medicine Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications