jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jifeng Chen | Hui Xu | Zhu Mao | Kaixuan Nie | Yi Ning | Zhongyu Li | Bo Tian | Zhibo Sun | Pengli Zhu | Rong Sun
Source: Chemistry - A European Journal (article, 2024-05-04)
Field: Materials Science — Polymers and Plastics

Epoxy Resins With Controllable “Thermally Conductive‐Self‐Healing” Synergies: a New Material to Meet the Needs of Flexible Electronic Devices With the popularization of 5G technology and artificial intelligence, thermally conductive epoxies with self-healing ability will be widely used in flexible electronic materials. Although many compounds containing both performances have been synthesized, there is little systematic theory to explain the coordination mechanism. In this paper, alkyl chains of different lengths were introduced to epoxies to discuss the thermally conductive, the self-healing performance, and the synergistic effect. A series of electronic-grade biphenyl epoxies (4,4'-bis(oxiran-2-ylmethoxy)-1,1'-biphenyl (1), 4,4'-bis(2-(oxiran-2-yl)ethoxy)-1,1'-biphenyl (2), 4,4'-bis(3-(oxiran-2-yl)propoxy)-1,1'-biphenyl (3), and 4,4'-bis(4-(oxiran-2-yl)butoxy)-1,1'-biphenyl (4) were synthesized and characterized. Furthermore, they were cured with decanedioic acid to produce polymers. Results showed that alkyl chains can both affect the two properties, and the epoxies suitable for specific application scenarios can be prepared by adjusting the length of alkyl chains. In terms of thermal conductivity, compound 1 was a most promising material. However, compound 4 was expected to be utilized in flexible electronic devices because of its acceptable thermal conductivity, self-healing ability, transparency, and flexibility. Biphenyl ; Epoxy ; Alkyl ; Materials science ; Alkoxy group ; Self-healing ; Electrical conductor ; Polymer ; Polymer chemistry ; Composite material ; Organic chemistry ; Chemistry Conducting polymers and applications ; Synthesis and properties of polymers ; Polymer composites and self-healing
Authors: Yuchen Cui | Jingxin Gao | Hongliang Dong | Ziang Li | Ziyou Zhang | Vei Wang | Kaiqi Nie | Zhidan Zeng | Yong Jiang | Nuofu Chen | Ho-Kwang Mao | Jikun Chen
Source: The Journal of Physical Chemistry Letters (article, 2024-07-23)
Field: Materials Science — Materials Chemistry

<i>In Situ</i> High-Pressure Correlated Transportation of Heavy Rare-Earth Perovskite Nickelates as Batch Synthesized within Eutectic Molten Salts at MPa-<i>p</i><sub>O<sub>2</sub></sub> The multiple magneto-/electrical quantum transitions discovered with d-band correlated metastable perovskite oxides, such as rare-earth nickelate (ReNiO3), enable applications in artificial intelligence and multifunctional sensors. Nevertheless, to date such investigation merely focuses on ReNiO3 with light or middle rare-earth composition, while the analogous explorations toward heavy rare-earth (ReHNiO3, ReH after Gd) are impeded by their ineffective material synthesis relying on GPa pressure. Herein, for the first time we synthesized the powder of ReHNiO3 in grams/batch with ∼1000 times lower pressure and ∼300 °C lower temperature in comparison to the previous ∼101 milligram/batch results, assisted by their eutectic precipitation and heterogeneous growth within alkali-metal halide molten salt at MPa oxygen pressures. Further in situ characterizations under high pressures within a diamond anvil cell reveal a distinguishing pressure predominated bad metal transport within the nonequilibrium state of ReHNiO3 showing high-pressure sensitivity up to 10 GPa, and the temperature dependences in electrical transportations are effectively frozen. Eutectic system ; Perovskite (structure) ; Rare earth ; In situ ; Materials science ; High pressure ; Mineralogy ; Chemical engineering ; Chemistry ; Metallurgy ; Crystallography ; Physics ; Thermodynamics ; Engineering ; Meteorology ; Microstructure Thermal Expansion and Ionic Conductivity ; Microwave Dielectric Ceramics Synthesis ; Magnetic and transport properties of perovskites and related materials
Authors: Qiang Du | Kai Wang | Jiang Yang
Source: Mathematical Models and Methods in Applied Sciences (article, 2024-07-27)
Field: Materials Science — Materials Chemistry

Computational and analytical studies of a new nonlocal phase-field crystal model in two dimensions A nonlocal phase-field crystal (NPFC) model is presented as a nonlocal counterpart of the local phase-field crystal (LPFC) model and a special case of the structural PFC (XPFC) derived from classical field theory for crystal growth and phase transition. The NPFC incorporates a finite range of spatial nonlocal interactions that can account for both repulsive and attractive effects. The specific form is data-driven and determined by a fitting to the materials structure factor, which can be much more accurate than the LPFC and previously proposed fractional variant. In particular, it is able to match the experimental data of the structure factor up to the second peak, an achievement not possible with other PFC variants studied in the literature. Both LPFC and fractional PFC (FPFC) are also shown to be distinct scaling limits of the NPFC, which reflects the generality. The advantage of NPFC in retaining material properties suggests that it may be more suitable for characterizing liquid–solid transition systems. Moreover, we study numerical discretizations using Fourier spectral methods, which are shown to be convergent and asymptotically compatible, making them robust numerical discretizations across different parameter ranges. Numerical experiments are given in the two-dimensional case to demonstrate the effectiveness of the NPFC in simulating crystal structures and grain boundaries. Field (mathematics) ; Phase field models ; Phase (matter) ; Statistical physics ; Computer science ; Mathematics ; Theoretical physics ; Classical mechanics ; Applied mathematics ; Physics ; Calculus (dental) ; Pure mathematics ; Quantum mechanics Solidification and crystal growth phenomena ; Differential Equations and Numerical Methods ; Advanced Mathematical Modeling in Engineering
Authors: Soban Khan | Vishal Rai | Saurabh Srivastava | S Vinayak Agarwal | Nausheen Bano | Yash Gupta
Source: Journal for Research in Applied Sciences and Biotechnology (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

Nano Medicine in Healing Chronic Wounds: Opportunities and Challenges Chronic wounds pose a continual healthcare challenge, demanding innovative interventions to improve healing outcomes. This comprehensive review navigates the transformative landscape of nanotechnology in chronic wound healing, covering mechanisms, clinical applications, challenges, and future directions. The introduction establishes the need for advanced therapeutic strategies, providing an overview of chronic wounds and the evolving landscape of therapeutic approaches. The exploration of nanoparticle types and their mechanisms in wound healing encompasses lipid-based, polymeric, and inorganic variants, each contributing uniquely to drug solubility, controlled release, and tailored interactions within the wound microenvironment. Clinical applications and formulations exemplify real-world efficacy, demonstrating nanotechnology's success in promoting wound healing. Opportunities in nano-medicine for chronic wounds focus on targeted drug delivery precision and overcoming cellular barriers through enhanced cellular uptake. Acknowledging challenges, including biocompatibility concerns and regulatory hurdles, the review emphasizes the need for rigorous evaluation and streamlined regulatory pathways. Future directions delve into emerging nanotechnologies and potential breakthroughs, highlighting advancements in design, fabrication, and integration with artificial intelligence and personalized medicine. Medicine ; Nano- ; Engineering Nanoparticles: synthesis and applications ; Wound Healing and Treatments ; Graphene and Nanomaterials Applications
Authors: Shuaikang Han | Qianhe Li | Md All Amin Newton | Yantao Gao | Binjie Xin | Ke Li
Source: Fibers and Polymers (article, 2024-01-08)
Field: Materials Science — Polymers and Plastics

Research on Cotton Yarn Based on Synchrotron Radiation 3D Micro-CT Imaging Materials science ; Yarn ; Synchrotron radiation ; Spinning ; Characterization (materials science) ; Fiber ; Textile ; Composite material ; Microstructure ; Synchrotron ; Melt spinning ; Optics ; Nanotechnology Textile materials and evaluations
Authors: Chen Xu | Aleksandar I. Goranov | Daniel I. Kaplan | Peng Lin | Chris M. Yeager | Nicole Patterson | Helen Jiang | Patrick G. Hatcher | Peter H. Santschi
Source: The Science of The Total Environment (article, 2024-07-18)
Field: Chemistry — Inorganic Chemistry

Molecular features of uranium-binding natural organic matter in a riparian wetland determined by ultrahigh resolution mass spectrometry Uranium ; Chemistry ; Organic matter ; Sediment ; Environmental chemistry ; Riparian zone ; Mass spectrometry ; Humin ; Uranyl ; Total organic carbon ; Humic acid ; Geology ; Ion ; Chromatography ; Organic chemistry ; Materials science Radioactive element chemistry and processing ; Radioactive contamination and transfer ; Geochemistry and Elemental Analysis
Authors: Jibin Zhou | Duiping Liu | Mao Ye | Zhongmin Liu
Source: Artificial Intelligence Chemistry (article, 2024-04-30)
Field: Materials Science — Materials Chemistry

Spatial-temporal self-attention network based on bayesian optimization for light olefins yields prediction in methanol-to-olefins process Methanol-to-olefins (MTO), as an alternative pathway for the synthesis of light olefins (ethylene and propylene), has gained extensive attention. Accurate prediction of light olefins yields can effectively facilitate process monitoring and optimization, as they are significant economic indexes and stable operation indicators of the industrial MTO process. However, the nonlinearity and dynamic interactions among process variables pose challenges for the prediction using traditional statistical methods. Additionally, physical-based methods relying on first-principle theory are always limited by an insufficient understanding of reaction mechanisms. In contrast, data-driven methods offer a viable solution for the prediction based solely on process data without requiring extensive process knowledge. Therefore, in this work, a data-driven approach that integrates spatial and temporal self-attention modules is proposed to capture complex interactions. Furthermore, Bayesian optimization is employed to determine the optimum hyperparameters and enhance the accuracy of the model. Studies on an actual MTO process demonstrate the superior prediction performance of the proposed model compared to baseline models. Specifically, 24 process variables are selected as the high-dimensional inputs, and yields of ethylene and propylene, as the low-dimensional outputs, are successfully predicted at various prediction horizons ranging from 2 to 8 h. Process (computing) ; Computer science ; Bayesian optimization ; Hyperparameter ; Bayesian probability ; Bayesian network ; Work in process ; Machine learning ; Dynamic Bayesian network ; Artificial intelligence ; Engineering Machine Learning in Materials Science ; Fault Detection and Control Systems ; Spectroscopy and Chemometric Analyses
Authors: Junbeom Park | Hayoung Song | Yong Ho Lee | Eunsung Lee
Source: Bulletin of the Korean Chemical Society (article, 2024-03-18)
Field: Chemistry — Organic Chemistry

Theoretical analysis on the formation and nitric oxide release of <scp><i>N</i></scp>‐heterocyclic carbene nitric oxide radicals Abstract The theoretical study on the fixation and release of nitric oxide (NO) by N ‐heterocyclic carbenes (NHCs) is explored by utilizing a multivariate linear regression approach. We utilized data‐driven tools to establish correlations between molecular descriptors of NHC and reaction outputs of the formation and NO release of NHC nitric oxide radicals (NHCNOs). A key electronic parameter, the singlet‐triplet energy gap (ΔE ST ), plays a pivotal role in the thermodynamics of NHCNO formation (ΔG f ) and NO release (ΔG r ). The activation energy models highlight HOMO energy level (E HOMO ), C–N bond length ( d C–N ), and NBO charge on N atom ( q NBO N ) as crucial factors for the formation of NHCNO (ΔG ‡ f ), while the activation energy for the NO release (ΔG ‡ r ) significantly correlates with free energy difference (ΔG r ), resulting a strong ΔE ST dependency. This study provides valuable insights into the thermodynamics and kinetics of NHCNO processes, offering predictive capabilities to design NHCs tailored for NO release. Nitric oxide ; Radical ; Chemistry ; Carbene ; Nitric acid ; Oxide ; Photochemistry ; Organic chemistry ; Catalysis N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Chemical Reactions and Mechanisms ; Organic Light-Emitting Diodes Research
Authors: Afshin Pendashteh | Anastasiia Mikhalchan | Tamara Blanco Varela | Juan J. Vilatela
Source: Discover Nano (review, 2024-12-18)
Field: Materials Science — Materials Chemistry

Opportunities for nanomaterials in more sustainable aviation New materials for electrical conductors, energy storage, thermal management, and structural elements are required for increased electrification and non-fossil fuel use in transport. Appropriately assembled as macrostructures, nanomaterials can fill these gaps. Here, we critically review the materials science challenges to bridge the scale between the nanomaterials and the large-area components required for applications. We introduce a helpful classification based on three main macroscopic formats (fillers in a matrix, random sheets or aligned fibres) of high-aspect ratio nanoparticles, and the corresponding range of bulk properties from the commodity polymer to the high-performance fibre range. We review progress over two decades on macroscopic solids of nanomaterials (CNTs, graphene, nanowires, etc.), providing a framework to rationalise the transfer of their molecular-scale properties to the scale of engineering components and discussing strategies that overcome the envelope of current aerospace materials. Macroscopic materials in the form of organised networks of high aspect ratio nanomaterials have higher energy density than regular electrodes, superior mechanical properties to the best carbon fibres, and electrical and thermal conductivity above metals. Discussion on extended electrical properties focuses on nanocarbon-based materials (e.g., doped or metal-hybridised) as power or protective conductors and on conductive nanoinks for integrated conductors. Nanocomposite electrodes are enablers of hybrid/electric propulsion by eliminating electrical transport limitations, stabilising emerging high energy density battery electrodes, through high-power pseudocapacitive nanostructured networks, or downsizing Pt-free catalysts in flying fuel cells. Thermal management required in electrified aircraft calls for nanofluids and loop heat pipes of nanoporous conductors. Semi-industrial interlaminar reinforcement using nanomaterials addresses present structural components. Estimated improvements for mid-range aircraft include > 1 tonne weight reduction, eliminating hundreds of CO<sub>2</sub> tonnes released per year and supporting hybrid/electric propulsion by 2035. Materials science ; Nanomaterials ; Nanotechnology ; Carbon nanotube ; Electrical conductor ; Nanocomposite ; Energy storage ; Nanowire ; Composite material ; Power (physics) Graphene research and applications ; Advancements in Battery Materials ; Fiber-reinforced polymer composites
Authors: P Hemalatha | Kuppusamy Kanagaraj | R. Kannan | Senthilkumar Nangan | Ramesh MD | Saurabh Aggarwal | Rohit Kumar
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

RETRACTED: Nano-Innovations for a Greener Future: Exploring the Intersection of Nanotechnology and Environmental Sustainability We take a zero tolerance to any situation where fraudulent research is published in our journals. As a result, this article has been retracted by the Publisher because it is suspected to be a nonsensical computer-generated publication with a number of tortured phrases and irrelevant references. Additional measures have been implemented to prevent these issues from reoccurring. EDP Sciences is extremely grateful to anonymous whistleblowers and the Problematic Paper Screener for bringing this case to our attention for further investigations. Sustainability ; Intersection (aeronautics) ; Nano- ; Nanotechnology ; Engineering ; Materials science ; Transport engineering ; Ecology ; Chemical engineering Nanoparticles: synthesis and applications ; Nanotechnology research and applications
Authors: Leif Kelling | Viktoria H. Gessner
Source: Polyhedron (article, 2024-11-04)
Field: Chemistry — Organic Chemistry

Coordination chemistry of a weakly coordinating carbanion The coordination chemistry of the BABTP anion 1 with different s-block metal and phosphonium cations was investigated. Carbanions are typically highly reactive species but can be efficiently stabilized to even function as stable weakly coordinating anions (WCA). We now report on the coordination chemistry of the recently introduced allyl anion 1 , stabilized by Ar F (Ar F = 3,5-bis(trifluoromethyl)phenyl), triflyl substituents, with various s-block metals. A systematic crystallographic study on the s-block metal salts (Li-Cs, Ca) showed that the alkali metals have minimal impact on the anion, as indicated by the similar structural properties compared to the phosphonium salt of 1 . In contrast, the calcium complex showed a slightly more pronounced distortion of the allyl symmetry due to stronger Ca–O interactions with the triflyl group. Additionally, the significance of the allyl moiety in stabilizing the carbanionic charge in 1 was demonstrated by comparing the structural parameters and charge distribution with those of an analogous C1-anion. Overall, these studies confirm the enhanced stability of 1 and its weak coordination tendency Chemistry ; Carbanion ; Coordination complex ; Computational chemistry ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry Coordination Chemistry and Organometallics ; Crystallography and molecular interactions ; Organometallic Complex Synthesis and Catalysis
Authors: Novesar Jamarun | Laila Nur Afriska | Diana Vanda Wellia | Arika Prasejati | Tri Yupi Amirullah | Wulandari Wulandari | Nabiila Ayyu Trycahyani
Source: Journal of Applied Pharmaceutical Science (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Investigation of the antibacterial activity of synthesized hydroxyapatite Sr-doped nanocomposite Hydroxyapatite is a mineral compound with a composition resembling the components found in human teeth and bones. Hydroxyapatite possesses osteoconductive, bioactive, and biocompatible characteristics. Nevertheless, hydroxyapatite has limitations, particularly its limited antibacterial activity. Therefore, this research uses the sol-gel method to synthesize and characterize strontium hydroxyapatite doped composites (HAp-Sr doped composites). The calcium precursor used in this research comes from the green mussel shells (Perna viridis); the main component is CaCO3, which will later be converted into CaO compounds. HAp Sr-doped composites were synthesized by varying the concentration of Sr metal (5%, 10%, and 20% w/w), which aimed to determine its good antibacterial ability. The X-ray fluorescence analysis reveals that green mussel shells contain 97.261% calcium oxide (CaO). The X-ray diffraction analysis reveals that the pattern observed at an angle of 2θ corresponds to the hydroxyapatite standard from ICDD (No.96-101-1243), which possesses a hexagonal structure. The Fourier transform infrared spectroscopy spectra reveal the presence of PO43− groups in the sample at wave numbers 528 cm−1, 604 cm−1, 945 cm−1, and 1,018 cm−1. The antibacterial activity of the HAp-Sr doped composite was evaluated against Staphylococcus aureus and Escherichia coli bacteria. The results indicated that the 5% HAp-Sr doped composite exhibited antibacterial activity. Therefore, it can potentially be utilized in bone grafts and implants. Nanocomposite ; Antibacterial activity ; Doping ; Chemistry ; Nuclear chemistry ; Materials science ; Chemical engineering ; Composite material ; Optoelectronics ; Bacteria ; Geology ; Engineering Polymer Synthesis and Characterization ; Bone Tissue Engineering Materials
Authors: Sung Soo Park | Raveendra Jillella | Hyuk-Min Kwon | Sang-Wook Park | Hayoon Lee | Kiho Lee | Jongwook Park
Source: Molecules (article, 2024-02-29)
Field: Materials Science — Materials Chemistry

Enhancement of Optical and Chemical Resistance Properties with a Novel Yellow Quinophthalone Derivative for Image Sensor Colorants A novel quinophthalone derivative, 4,5,6,7-tetrachloro-2-(2-(3-hydroxy-1-oxo-1<i>H</i>-cyclopenta[<i>b</i>]naphthalen-2-yl)quinolin-4-yl)isoindoline-1,3-dione (TCHCQ), was designed and synthesized as a yellow colorant additive for green color filters in image sensors. The characteristics of the new material were evaluated in terms of optical, thermal, and chemical properties under solution and color filter film conditions. TCHCQ exhibited a significantly enhanced molar extinction coefficient in solution, being 1.21 times higher than that of the commercially used yellow colorant Y138. It also demonstrated excellent thermal stability, with a decomposition temperature (T<sub>d</sub>) exceeding 450 °C. Utilizing the nano-pigmentation process, TCHCQ was used to prepare nano-sized particles with an excellent average size of 35 nm. This enabled the fabrication of a color filter film with outstanding properties. The optical properties of the produced film revealed outstanding yellow colorant transmittance of 0.97% at 435 nm and 91.2% at 530 nm. The color filter film exhibited similar optical and thermal stability to Y138, with an improved chemical stability, as evidenced by a ΔE<sub>ab</sub> value of 0.52. The newly synthesized TCHCQ is considered a promising candidate for use as a yellow colorant additive in image sensor color filters, demonstrating superior optical, thermal, and chemical stability. Thermal stability ; Materials science ; Color gel ; Molar absorptivity ; Transmittance ; Fabrication ; Chemical resistance ; Derivative (finance) ; Filter (signal processing) ; Chemical engineering ; Nanotechnology ; Optoelectronics ; Chemistry ; Optics ; Organic chemistry ; Composite material ; Computer science ; Layer (electronics) Photochromic and Fluorescence Chemistry ; Advanced biosensing and bioanalysis techniques ; Nanoplatforms for cancer theranostics