jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sang Ho | Nguyen Thi Phuong Loan | Hsiao Yi Lee | Nguyễn Đoàn Quốc Anh
Source: Journal of Advanced Engineering and Computation (article, 2024-03-31)
Field: Chemistry — Inorganic Chemistry

STUDY OF K2SiF6:Mn4+@SiO2 PHOSPHOR FOR WHITE LEDS WITH HIGH ANGULAR COLOR UNIFORMITY The distinctive wide-band blue illumination absorption and red strait-line discharge of the phosphor K2SiF6:Mn4+ (KMnSF) make it an attractive material for manufacturing warm white light-emitting diodes (WLED). Nevertheless, using the highly corrosive raw ingredient HF to produce commercial KMnSF red phosphor has negative effects on the environment and people. In this study, microfluidic technology was used to successfully manufacture the KMnSF without the need for HF compound while resulting in a phosphor product with homogenous granule shape and size. The luminescence capabilities of the KMnSF samples were then thoroughly examined and characterized. Eventually, we made WLED packages comprising of blue LED chips, yellow phosphor Y3Al5O12:Ce3+ (YGA:Ce), red phosphor KMnSF, and SiO2 scattering particle. Via varying the SiO2 concentration during the simulation process, the prepared WLED’s optical performances are obtained. The scattering properties of the phosphor layer as well as the lighting transmission and distribution were simulated with the utilization of both LightTools software and Monte Carlo theory. According to the outcomes, the microfluidic-synthesized K2SiF6:Mn4+ proves to be appropriate for WLED apparatuses. Besides, the proposed phosphor compound with SiO2 scattering particles showed the improvement in luminous flux and angular uniformity of the WLED. Phosphor ; Light-emitting diode ; White light ; White (mutation) ; Optoelectronics ; Materials science ; Optics ; Physics ; Chemistry Pigment Synthesis and Properties ; Gas Sensing Nanomaterials and Sensors ; GaN-based semiconductor devices and materials
Authors: Oleksandr O. Severin | Stepan Pilyo | Ivan Semenyuta | Maryna Kachaeva | Victor Zhirnov | Volodymyr Brovaret
Source: Current Chemistry Letters (article, 2024-11-13)
Field: Chemistry — Organic Chemistry

Design, synthesis and anticancer activity of novel 4-(5-amino-4-cyano-1,3-oxazol-2-yl)benzenesulfonamide derivative Fourteen novel 4-(5-amino-4-cyano-1,3-oxazol-2-yl)benzenesulfonamides have been designed, synthesized, and characterized by spectroscopy and spectrometry methods. They have also been investigated on the NCI-60 cancer cell lines. The most activity compounds, 2, 3, and 9, in concentration 10 µM demonstrated mean GI50 values of 77, 70, and 68%, respectively, against the tumor cells. The best activity compound 2 showed the following GI50 values: non-small cell lung cancer (HOP-92) - 4.56 µM, breast cancer (MDA-MB-468) - 21.0 µM, melanoma (SK-MEL-5) - 30.3 µM. Besides, this compound indicates low toxicity with TGI and LC50 values &gt;100 µM against all cancer cell lines. The COMPARE analysis (NCI) of compound 2 showed a very high correlation (r=0.91) with Tamoxifen as a selective estrogen receptors modulator. Molecular docking studies of ligand 2 demonstrated the complexation with estrogen receptors as a possible antitumor mechanism. The ADMET analysis of compound 2 indicates an optimistic prediction as an antitumor agent. Chemistry ; Derivative (finance) ; Stereochemistry ; Combinatorial chemistry ; Anticancer drug ; Medicinal chemistry ; Pharmacology ; Drug Synthesis and Characterization of Heterocyclic Compounds ; Enzyme function and inhibition ; Synthesis and biological activity
Authors: Coco M. Mao | Janani Sampath | Jim Pfaendtner
Source: ChemBioChem (article, 2024-03-14)
Field: Materials Science — Biomaterials

Molecular Driving Forces in the Self‐Association of Silaffin Peptide R5 from MD Simulations The 19-residue silaffin-R5 peptide has been widely studied for its ability to precipitate uniform SiO<sub>2</sub> particles through mild temperature and pH pathways, in the absence of any organic solvents. There is consensus that post-translational modification (PTM) of side chains has a large impact on the biomineralization process. Thus, it is imperative to understand the precise mechanisms that dictate the formation of SiO<sub>2</sub> from R5 peptide, including the effects of PTM on peptide aggregation and peptide-surface adsorption. In this work, we use molecular dynamics (MD) simulations to study the aggregation of R5 dimer with multiple PTMs, with the presence of different ions in solution. Since this system has strong interactions with deep metastable states, we use parallel bias metadynamics with partitioned families to efficiently sample the different states of the system. We find that peptide aggregation is a prerequisite for biomineralization. We observe that the electrostatic interactions are essential in the R5 dimer aggregation; for wild type R5 that only has positively charged residues, phosphate ions HPO<sub>4</sub> <sup>2-</sup> in the solution form a bridge between two peptides and are essential for peptide aggregation. Molecular dynamics ; Peptide ; Association (psychology) ; Chemistry ; Computational biology ; Biology ; Biochemistry ; Computational chemistry ; Psychology Diatoms and Algae Research ; Advanced Proteomics Techniques and Applications ; Enzyme Structure and Function
Authors: Bipin Kumar Singh | Amit Kumar | Róbert Čep | Ajay Kumar | Ashwini Kumar | Namrata Dogra | K. Logesh
Source: AIP Advances (article, 2024-08-01)
Field: Materials Science — Ceramics and Composites

Behavior of CuO as solid lubricant inside ZTA matrices This investigation delves into the behavior of copper oxide (CuO) as a solid lubricant inside zirconia toughened alumina (ZTA) ceramic composites. The investigation starts with the preparation of ZTA through co-precipitation followed by powder metallurgy to develop CuO (1.5 wt. %)/ZTA composites. In all cases, hot isotactic pressing is applied for densification. The fully densified samples are thoroughly mirror-polished to investigate the mechanical and tribological properties. A 1.8% reduction in micro-hardness and 6% improvement in fracture toughness are observed with incorporation of CuO into the ZTA matrices. The analysis reveals that the presence of ionic copper at the grain boundary leads to the formation of copper-rich phases, causing a decrease in hardness. However, the softer CuO particles contribute to crack bridging and crack deflection, enhancing fracture toughness. Subsequent investigation into the tribological properties highlights the positive influence of the softer CuO phases acting as a secondary component within the ZTA matrix. A significant enhancement of 39.34% in the Coefficient of Friction (COF) is achieved by incorporating CuO into the ZTA matrix. This improvement can be attributed to the formation of a patchy layer through smearing and squeezing actions on wear debris during sliding. The uniform patchy layer results in smoother and more polished surfaces, leading to an improvement in both the COF and specific wear rate. Further wear analysis reveals various phenomena contributing to surface wear, including pullout of grain particles, micro-fracture, high abrasions, and laminar removal of grains. Overall, the introduction of CuO proves to be beneficial, showcasing improved mechanical and tribological properties in the developed composites, with application in dies, inserts, sparkplugs, etc. Lubricant ; Materials science ; Composite material Advanced ceramic materials synthesis ; Advanced materials and composites ; Metal and Thin Film Mechanics
Authors: Anamaria Mendonça Santos | José Adão Carvalho Nascimento Júnior | Silvia Vitória Silva Cézar | Cláudio Carvalho Santana Júnior | Ana Maria Santos Oliveira | Laurent Picot | Paula dos Passos Menezes | Mairim Russo Serafini
Source: Future Medicinal Chemistry (review, 2024-11-21)
Field: Chemistry — Organic Chemistry

Exploring the therapeutic potential and chemical properties of trans-chalcone: a comprehensive review <b>Aim:</b> <i>Trans</i>-chalcone has emerged as a promising candidate for new therapeutic alternatives, owing to its pharmacological properties and potential in various medical areas. This study aimed to conduct a systematic review of articles, patents and clinical trials on <i>trans</i>-chalcone's applications and biological activities.<b>Areas covered:</b> The review proposed a thorough analysis of studies such as scientific articles, patents and clinical studies related to the topic. The searches were carried out in their respective databases and analyzed through the exclusion steps, until selecting studies that corroborate the importance of the topic. The review consolidated evidence from multiple studies, encompassing <i>in vitro</i> and <i>in vivo</i> methodologies across different conditions like cancer, leishmania, skin protection, inflammation and metabolic diseases.<b>Expert opinion:</b> Patent analysis indicated growing interest from pharmaceutical companies and universities, suggesting diverse applications from chronic diseases to previously challenging conditions. Clinical trials utilizing <i>trans</i>-chalcone revealed insufficient investigation, crucial for obtaining essential pharmacokinetic and pharmacodynamic data. While positive results were noted, the review also identified knowledge gaps and areas needing further exploration. In summary, <i>trans</i>-chalcone holds promise for new therapies, supported by evidence from patents, clinical trials and systematic reviews, driving continued research and development in this field. Chalcone ; Computational biology ; Pharmacology ; Medicine ; Biology ; Chemistry ; Stereochemistry Synthesis and biological activity ; Computational Drug Discovery Methods ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Abhishek Wadhwa | Xiuxia Xu | Yiping Huang | Xvsheng Qiao | Jincheng Du | Xianping Fan | Zhiyu Wang | Guodong Qian
Source: Journal of the American Ceramic Society (article, 2024-07-10)
Field: Materials Science — Ceramics and Composites

Modeling phase separation mechanisms in oxy‐fluoride glass‐ceramics containing SrF <sub>2</sub> :Ln <sup>3+</sup> and ZnAl <sub>2</sub> O <sub>4</sub> :Cr <sup>3+</sup> nanocrystals Abstract It is imperative to develop a comprehensive understanding of phase separation mechanisms in multi‐phase oxy‐fluoride glass ceramics (GCs) to customize their structural and optical characteristics for particular applications in photonics. The manuscript utilizes molecular dynamics (MD) simulations to examine the phase separation mechanisms in SiO 2 –Al 2 O 3 –SrF 2 –ZnF 2 –LnF 3 ‐CrF 3 (where Ln represents the lanthanide elements) GCs during the simultaneous precipitation of SrF 2 : Ln 3+ and ZnAl 2 O 4 : Cr 3+ nanocrystals. Insights into the atomic‐level interactions that regulate the separation and formation of distinct phases rich in fluoride and oxide are obtained through MD simulations. The results reveal that Sr 2+ and Ln 3+ ions partition preferentially into the fluoride phase, whereas Zn 2+ and Cr 3+ associate with the oxide aluminosilicate network. Remarkably, the separated fluoride and oxide phases bear structural similarities with the existing experimental outcomes. The introduction of SrF 2 facilitates phase separation in oxy‐fluoride glass system by causing the formation of SrF 2 : Ln 3+ nanocrystals in regions abundant in fluoride, while the substitution of ZnF 2 for SrF 2 results in the formation of ZnAl 2 O 4 : Cr 3+ nanocrystals originating from the separated oxide phase. Therefore, the reported simulations offer molecular‐level insights into the mechanisms underlying phase separation and the functions of various glass components, thereby facilitating the development of customized oxy‐fluoride GCs with tailored properties. Nanocrystal ; Materials science ; Ceramic ; Phase (matter) ; Fluoride ; Mineralogy ; Analytical Chemistry (journal) ; Chemistry ; Inorganic chemistry ; Metallurgy ; Nanotechnology Glass properties and applications ; Luminescence Properties of Advanced Materials ; Material Science and Thermodynamics
Authors: Gianina Chiroșca | Sorin Musat | Dan Istrate | Alecsandru Chirosca
Source: Romanian Journal of Physics (article, 2024-12-15)
Field: Chemistry — Analytical Chemistry

Machine Learning Application for High-Speed FTIR Absorption Spectra Analysis "With this work our main objective is to find the best general (baseline) model for analyzing unknown spectra using Fourier infrared transformed spectroscopy (FT-IR) coupled with machine learning (ML) algorithms. This goal allows us to identify the best methodology applied for inline analysis of different experimental spectra for qualitative structural information obtained with types of structures that generate absorption or emission peaks. This methodology opens new perspectives for automated data processing using flexible algorithms and machine learning to encode experimental data for future applications. The results provide a good perspective on Machine Learning algorithms for applied sciences research. For our case study (FTIR experimental data) our model allows for peak feature extraction with a relative low, close to machine standard deviation, error budget. The best model identified is a specialized model but the standard, fully connected network models are evaluated." Fourier transform ; Machine learning ; Perspective (graphical) ; Artificial intelligence ; Computer science ; Fourier transform infrared spectroscopy ; Fourier analysis ; Feature (linguistics) ; Absorption (acoustics) ; Experimental data ; Spectroscopy ; Spectral line ; Algorithm ; Physics ; Pattern recognition (psychology) ; Optics ; Statistics ; Mathematics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Fault Detection and Control Systems
Authors: Jianxiang Dong | Zhaozheng Yin | Dale F. Kreitler | H. J. Bernstein | Jean Jakoncic
Source: Journal of Applied Crystallography (article, 2024-04-26)
Field: Materials Science — Materials Chemistry

Bragg Spot Finder (BSF): a new machine-learning-aided approach to deal with spot finding for rapidly filtering diffraction pattern images Macromolecular crystallography contributes significantly to understanding diseases and, more importantly, how to treat them by providing atomic resolution 3D structures of proteins. This is achieved by collecting X-ray diffraction images of protein crystals from important biological pathways. Spotfinders are used to detect the presence of crystals with usable data, and the spots from such crystals are the primary data used to solve the relevant structures. Having fast and accurate spot finding is essential, but recent advances in synchrotron beamlines used to generate X-ray diffraction images have brought us to the limits of what the best existing spotfinders can do. This bottleneck must be removed so spotfinder software can keep pace with the X-ray beamline hardware improvements and be able to see the weak or diffuse spots required to solve the most challenging problems encountered when working with diffraction images. In this paper, we first present Bragg Spot Detection (BSD), a large benchmark Bragg spot image dataset that contains 304 images with more than 66 000 spots. We then discuss the open source extensible U-Net-based spotfinder Bragg Spot Finder (BSF), with image pre-processing, a U-Net segmentation backbone, and post-processing that includes artifact removal and watershed segmentation. Finally, we perform experiments on the BSD benchmark and obtain results that are (in terms of accuracy) comparable to or better than those obtained with two popular spotfinder software packages (<i>Dozor</i> and <i>DIALS</i>), demonstrating that this is an appropriate framework to support future extensions and improvements. Computer science ; Software ; Diffraction ; Benchmark (surveying) ; Bottleneck ; Segmentation ; Spots ; Optics ; Artifact (error) ; Artificial intelligence ; Physics ; Chemistry Enzyme Structure and Function ; Advanced X-ray Imaging Techniques ; Forensic and Genetic Research
Authors: Min Zhang | Dandan Guo | Xiaoqian Zhou | Ding Zhou | Yan Zhu | Shaohua Huang
Source: Journal of the Chinese Chemical Society (article, 2024-11-28)
Field: Materials Science — Polymers and Plastics

Synthesis and application of poly(amidoamine) functional biomedical materials in the field of biomedicine over the past decade Abstract Over the past decade, significant advancements have been achieved in the field of biomedicine, particularly in the treatment of critical illness. However, there remain numerous challenges and barriers persist in drug delivery, medical imaging, diagnosis, and treatment. Poly(amidoamine) (PAMAM) dendrimers have emerged as promising candidates for the development of functional biomedical materials due to their advantageous properties, including ease of preparation, controllable size, abundant cavities, water solubility, modifiability, and biocompatibility. This article presents a comprehensive review of the synthesis, application, and potential toxicity of PAMAM functional biomedical materials, exploring the role, significance, and potential applications of PAMAM dendrimers in detail. The aim is to provide a valuable reference for the future development of biomedical materials and to inspire further discoveries in the field of polyamide functional materials. Chemistry ; Biomedicine ; Nanotechnology ; Poly(amidoamine) ; Field (mathematics) ; Polymer science ; Amidoamine ; Dendrimer ; Polymer chemistry Dendrimers and Hyperbranched Polymers ; Chemical Synthesis and Analysis ; Advanced Polymer Synthesis and Characterization
Authors: DaeHan Ahn
Source: Applied Sciences (article, 2024-09-23)
Field: Chemistry — Analytical Chemistry

Accurate and Reliable Food Nutrition Estimation Based on Uncertainty-Driven Deep Learning Model Mobile Near-Infrared Spectroscopy (NIR) devices are increasingly being used to estimate food nutrients, offering substantial benefits to individuals with diabetes and obesity, who are particularly sensitive to food intake. However, most existing solutions prioritize accuracy, often neglecting to ensure reliability. This oversight can endanger individuals sensitive to specific foods, as it may lead to significant errors in nutrient estimation. To address these issues, we propose an accurate and reliable food nutrient prediction model. Our model introduces a loss function designed to minimize prediction errors by leveraging the relationships among food nutrients. Additionally, we developed a method that enables the model to autonomously estimate its own uncertainty based on the loss, reducing the risk to users. Comparative experiments demonstrate that our model achieves superior performance, with an R2 value of 0.98 and an RMSE of 0.40, reflecting a 5–15% improvement over other models. The autonomous result rejection mechanism showing a 40.6% improvement further enhances robustness, particularly in handling uncertain predictions. These findings highlight the potential of our approach for precise and trustworthy nutritional assessments in real-world applications. Estimation ; Computer science ; Artificial intelligence ; Machine learning ; Economics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Metabolomics and Mass Spectrometry Studies
Authors: A. Gautam | Yoon Gyu Lee | Chinonso Ugwumadu | Kishor Nepal | Serge Nakhmanson | David A. Drabold
Source: physica status solidi (RRL) - Rapid Research Letters (preprint, 2024-11-19)
Field: Materials Science — Materials Chemistry

Site‐Projected Thermal Conductivity: Application to Defects, Interfaces, and Homogeneously Disordered Materials With the rapid advance of high‐performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the site‐projected thermal conductivity that quantitatively estimates the local (atomic) contribution to heat transport, leveraging the Green–Kubo thermal transport equations. The effectiveness of this approach on disordered and amorphous graphene, amorphous silicon, and grain boundaries in silicon–germanium alloys is demonstrated. Amorphous graphene reveals a percolation behavior for thermal transport. The results highlight the potential of the method to provide new insights into the thermal behavior of materials, offering a promising avenue for materials design and performance optimization. Thermal conductivity ; Materials science ; Conductivity ; Thermal ; Composite material ; Engineering physics ; Thermodynamics ; Chemistry ; Physics ; Physical chemistry Thermal properties of materials
Authors: Georgiana Dima | C.J. Stevens
Source: Scientific Reports (article, 2024-10-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spatial localisation and sensing in two dimensions via metasurfaces In this study, we introduce a two-dimensional metasurface sensor designed to detect, locate and distinguish between different objects placed in its near field. When an object is placed on the metasurface, local changes can be detected in one or more of the structure's meta-atoms. This interaction generally modifies the inductance of the meta-atom, resulting in changes to the overall input impedance of the surface. We derive the properties of the structure and its behaviour in terms of superposition and demonstrate that observing the meta-surface from a single point is sufficient for unambiguous localisation and identification. To model these changes effectively and identify the position of an object, we employ a neural network machine learning algorithm. Our approach enables accurate localisation of all studied objects, with a precision exceeding <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>98</mml:mn> <mml:mo>%</mml:mo></mml:mrow> </mml:math> . Additionally, the distinct signatures of the objects allow for separation between them with an accuracy of over <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>97</mml:mn> <mml:mo>%</mml:mo></mml:mrow> </mml:math> . The potential applications of this platform extend to foreign object detection on metasurfaces for wireless power transfer, providing proximity detection for many surfaces such as clothing, car bodies and robotic carapaces. Furthermore, our research suggests the feasibility of implementing a touchscreen type interface requiring only a single waveguide connection. Computer science ; Algorithm ; Artificial intelligence Metamaterials and Metasurfaces Applications ; Energy Harvesting in Wireless Networks ; Antenna Design and Analysis