jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Weishu Wang | Mengyao Zhang | Weihui Xu | Boyan Tian | Renjie Li | Mengyuan Shang | Zikun Yao
Source: ACS Omega (article, 2023-01-23)
Field: Materials Science — Materials Chemistry

Numerical Simulation on the Hydrogen Storage Performance of Magnesium Hydrogen Storage Reactors Magnesium hydride (MH) is one of the most promising hydrogen storage materials. Under the hydrogen storage process, it will emit a large amount of heat, which limits the efficiency of the hydrogen storage reaction. In this paper, the hydrogen storage performance of the magnesium hydrogen storage reactor (MHSR) and the effect of structural parameters were studied by numerical simulation. The effect of different operating conditions on the hydrogen storage performance of the MHSR is analyzed. The volume energy storage rate (VESR) was taken as the comprehensive evaluation index (CEI). The results show that fins and heat exchange tubes can improve the heat transfer performance of the MHSR. Increasing fin thickness can reduce hydrogen storage time, but increasing fin spacing is the opposite. With the increase of fin thickness and fin spacing, VESR increases first and then decreases. With the increase of inlet temperature, the hydrogen storage time decreases first and then increases. When the inlet velocity is more than 5 m/s, the hydrogen storage time basically stays at 900 s. By optimizing the operating conditions, the hydrogen storage time can be shortened by 57.8%. Hydrogen storage ; Hydrogen ; Magnesium hydride ; Materials science ; Cryo-adsorption ; Energy storage ; Thermal energy storage ; Compressed hydrogen ; Hydride ; Heat transfer ; Magnesium ; Nuclear engineering ; Thermodynamics ; Chemistry ; Metallurgy ; Engineering ; Physics Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Hybrid Renewable Energy Systems
Authors: Judith Hahn | Clemens Gögele | Gundula Schulze‐Tanzil
Source: Cells (review, 2023-09-25)
Field: Materials Science — Biomaterials

Could an Anterior Cruciate Ligament Be Tissue-Engineered from Silk? Silk has a long history as an exclusive textile, but also as a suture thread in medicine; nowadays, diverse cell carriers are manufactured from silk. Its advantages are manifold, including high biocompatibility, biomechanical strength and processability (approved for nearly all manufacturing techniques). Silk's limitations, such as scarcity and batch to batch variations, are overcome by gene technology, which allows for the upscaled production of recombinant "designed" silk proteins. For processing thin fibroin filaments, the sericin component is generally removed (degumming). In contrast to many synthetic biomaterials, fibroin allows for superior cell adherence and growth. In addition, silk grafts demonstrate superior mechanical performance and long-term stability, making them attractive for anterior cruciate ligament (ACL) tissue engineering. Looking at these promising properties, this review focusses on the responses of cell types to silk variants, as well as their biomechanical properties, which are relevant for ACL tissue engineering. Meanwhile, sericin has also attracted increasing interest and has been proposed as a bioactive biomaterial with antimicrobial properties. But so far, fibroin was exclusively used for experimental ACL tissue engineering approaches, and fibroin from spider silk also seems not to have been applied. To improve the bone integration of ACL grafts, silk scaffolds with osteogenic functionalization, silk-based tunnel fillers and interference screws have been developed. Nevertheless, signaling pathways stimulated by silk components remain barely elucidated, but need to be considered during the development of optimized silk cell carriers for ACL tissue engineering. Fibroin ; SILK ; Sericin ; Tissue engineering ; Biocompatibility ; Biomaterial ; Materials science ; Biomedical engineering ; Anterior cruciate ligament ; Textile ; Nanotechnology ; Anatomy ; Composite material ; Biology ; Engineering Silk-based biomaterials and applications ; Knee injuries and reconstruction techniques ; Tendon Structure and Treatment
Authors: Jiapeng Fang | Yi Luo | Shilong Kuang | Kai Luo | Xiao Zikang | Xiangyang Peng | Zhen Huang | Zheng Wang | Pengfei Fang
Source: Materials (article, 2023-03-22)
Field: Materials Science — Materials Chemistry

Effect of NO2 Aging on the Surface Structure and Thermal Stability of Silicone Rubber with Varying Al(OH)3 Contents In this study, silicone rubber (SiR) with 0, 90, and 180 parts of aluminum hydroxide (Al(OH)<sub>3</sub>, ATH) contents prepared in the laboratory was treated in a certain concentration of NO<sub>2</sub> for 0, 12, 24, and 36 h. Fourier transform-infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), and thermogravimetry (TG) were used to study the changes in the surface structure and thermal stability of SiR, as well as the influence of Al(OH)<sub>3</sub> on the properties of SiR. According to AFM, the root-mean-square roughness of ATH-90 SiR was 192 nm, which was 2.7 times of ATH-0 SiR. With the incorporation of ATH, the surface of SiR became more susceptible to corrosion by NO<sub>2</sub>. According to FT-IR and XPS, with the increase in aging time, the side chain Si-CH<sub>3</sub> of polydimethylsiloxane (PDMS) was oxidized gradually and a few of nitroso -NO<sub>2</sub> groups were formed. According to TG, the incorporation of ATH caused the maximum decomposition rate temperature of PDMS to advance from 458.65 °C to 449.37 and 449.26 °C, which shows that the thermal stability of SiR degraded by adding ATH. After NO<sub>2</sub> aging, a new decomposition stage appeared between 75 and 220 °C (stage Ⅰ), and this decomposition trend was similar to aluminum nitrate, which was proven to reduce the thermal stability of PDMS. The effects of NO<sub>2</sub> on the surface structure and thermal stability of different ATH contents of silicone rubber were preliminarily clarified by a variety of characterization methods, which provided ideas for the development of silicone rubber resistant to NO<sub>2</sub> aging. X-ray photoelectron spectroscopy ; Thermal stability ; Materials science ; Thermal decomposition ; Thermogravimetry ; Scanning electron microscope ; Silicone rubber ; Fourier transform infrared spectroscopy ; Polydimethylsiloxane ; Silicone ; Surface roughness ; Analytical Chemistry (journal) ; Nuclear chemistry ; Chemical engineering ; Polymer chemistry ; Chemistry ; Composite material ; Inorganic chemistry ; Organic chemistry High voltage insulation and dielectric phenomena ; Polymer Nanocomposites and Properties ; Silicone and Siloxane Chemistry
Authors: Z. Ahmadipour | Mir Saeed Seyed Dorraji | Hamid Reza Ashjari | Fatemeh Dodangeh | Mohammad Hossein Rasoulifard
Source: Scientific Reports (article, 2023-06-16)
Field: Materials Science — Biomaterials

Applying in-situ visible photopolymerization for fabrication of electrospun nanofibrous carrier for meloxicam delivery Despite meloxicam's many benefits, it will cause many drawbacks if the meloxicam release rate is not controlled. Accordingly, we introduced a technique based on the electrospinning process to control the release rate and also to reduce side effects. For this purpose, different nanofibers were used as drug couriers. Nanofibers were prepared using polyurethane, polyethylene glycol, and light curable poly (ethylene glycol) diacrylate (PEGDA) by electrospinning. In fact, light curable poly (ethylene glycol) diacrylate (PEGDA) was synthesized as a hydrophilic functional group. Next, PEGDA and polyurethane were used simultaneously to fabricate the drug carrier nanofiber in a single processing step, and the electrospinning apparatus was equipped with a blue light source for in-situ photopolymerization during the electrospinning process. The molecular structures of nanofibers and PEGDA were investigated by FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, SEM, TEM, XRD, and DSC analyses. Finally, we reduced in vitro drug release to 44% within ten hours, while the minimum release of meloxicam from the tablet was 98%. Electrospinning ; Ethylene glycol ; Photopolymer ; Nanofiber ; Meloxicam ; Materials science ; Polyurethane ; Chemical engineering ; Drug delivery ; Polyethylene glycol ; Acrylate ; Polymer chemistry ; Nanotechnology ; Polymerization ; Copolymer ; Composite material ; Polymer Electrospun Nanofibers in Biomedical Applications ; Photopolymerization techniques and applications ; Advanced Polymer Synthesis and Characterization
Authors: Jinyan Ju | Zhenyang Lv | Wuxiong Weng | Zongfeng Zou | Tenghui Lin | Ying‐Ying Liu | Zhentao Wang | Jinfeng Wang
Source: Agronomy (article, 2023-09-14)
Field: Chemistry — Analytical Chemistry

A Method for Determining the Nitrogen Content of Wheat Leaves Using Multi-Source Spectral Data and a Convolution Neural Network Accurate estimation of wheat leaf nitrogen concentration (LNC) is critical for characterizing ecosystem and plant physiological processes; it can further guide fertilization and other field management operations, and promote the sustainable development of agriculture. In this study, a wheat LNC test method based on multi-source spectral data and a convolutional neural network is proposed. First, interpolation reconstruction was performed on the wheat spectra data collected by different spectral instruments to ensure that the number of spectral channels and spectral range were consistent, and multi-source spectral data were constructed using interpolated, reconstructed imaging spectral data and non-imaging spectral data. Afterwards, the convolutional neural network DshNet and machine learning methods (PLSR, SVR, and RFR) were compared under various scenarios (non-imaging spectral data, imaging spectral data, and multi-source spectral data). Finally, the competitive adaptive reweighted sampling (CARS) and successive projections algorithm (SPA) were used to optimize the LNC detection model. The results show that the model based on DshNet has the highest test accuracy. The CARS method is more suitable for DshNet model optimization than SPA. In the modeling scenario with non-imaging spectral, imaging spectral, and multi-source spectral, the optimized R2 is 0.86, 0.82, and 0.82, and the RMSE is 0.29, 0.31, and 0.31, respectively. The LNC visualization results show that DshNet modeling using multi-source spectral data is conducive to the visualization expansion of non-imaging spectral data. Therefore, the method presented in this paper provides new considerations for spectral data from different sources and is helpful for related research on the chemometric task of multi-source spectral data. Convolutional neural network ; Computer science ; Hyperspectral imaging ; Convolution (computer science) ; Interpolation (computer graphics) ; Imaging spectroscopy ; Artificial intelligence ; Multispectral image ; Remote sensing ; Pattern recognition (psychology) ; Artificial neural network Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Smart Agriculture and AI
Authors: Albert Rosado | Oriol Vallcorba | Blanca Vázquez‐Lasa | Luis García‐Fernández | Rosa Ana Ramírez-Jiménez | María Rosa Aguilar | Ana M. López‐Periago | Concepción Domingo | José A. Ayllón
Source: Inorganic Chemistry Frontiers (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Facile, fast and green synthesis of a highly porous calcium-syringate bioMOF with intriguing triple bioactivity Green synthesis of a highly porous CaSyr-1 bioMOF ideal for drug encapsulation in scCO 2 , thus producing a triply bioactive system. Calcium ; Porosity ; Chemical engineering ; Chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Supramolecular Chemistry and Complexes
Authors: Denis G. Artiukhin | Ian H. Godtliebsen | Gunnar Alexander Schmitz | Ove Christiansen
Source: The Journal of Chemical Physics (article, 2023-07-10)
Field: Materials Science — Materials Chemistry

Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules We present a new program implementation of the Gaussian process regression adaptive density-guided approach [Schmitz et al., J. Chem. Phys. 153, 064105 (2020)] for automatic and cost-efficient potential energy surface construction in the MidasCpp program. A number of technical and methodological improvements made allowed us to extend this approach toward calculations of larger molecular systems than those previously accessible and maintain the very high accuracy of constructed potential energy surfaces. On the methodological side, improvements were made by using a Δ-learning approach, predicting the difference against a fully harmonic potential, and employing a computationally more efficient hyperparameter optimization procedure. We demonstrate the performance of this method on a test set of molecules of growing size and show that up to 80% of single point calculations could be avoided, introducing a root mean square deviation in fundamental excitations of about 3 cm-1. A much higher accuracy with errors below 1 cm-1 could be achieved with tighter convergence thresholds still reducing the number of single point computations by up to 68%. We further support our findings with a detailed analysis of wall times measured while employing different electronic structure methods. Our results demonstrate that GPR-ADGA is an effective tool, which could be applied for cost-efficient calculations of potential energy surfaces suitable for highly accurate vibrational spectra simulations. Kriging ; Gaussian process ; Gaussian ; Hyperparameter ; Convergence (economics) ; Statistical physics ; Potential energy surface ; Computer science ; Mathematical optimization ; Energy (signal processing) ; Computation ; Set (abstract data type) ; Point (geometry) ; Algorithm ; Mathematics ; Physics ; Ab initio ; Machine learning ; Quantum mechanics ; Statistics Machine Learning in Materials Science ; Mass Spectrometry Techniques and Applications ; Computational Drug Discovery Methods
Authors: Przemysław Snopiński | Krzysztof Matus
Source: Symmetry (article, 2023-08-24)
Field: Materials Science — Materials Chemistry

Characterisation of Microstructure and Special Grain Boundaries in LPBF AlSi10Mg Alloy Subjected to the KoBo Extrusion Process Grain boundary engineering (GBE) enhances the properties of metals by incorporating specific grain boundaries, such as twin boundaries (TB). However, applying conventional GBE to parts produced through additive manufacturing (AM) poses challenges, since it necessitates thermomechanical processing, which is not desirable for near-net-shape parts. This study explores an alternative GBE approach for post-processing bulk additively manufactured aluminium samples (KoBo extrusion), which allows thermo-mechanical treatment in a single operation. The present work was conducted to examine the microstructure evolution and grain boundary character in an additively manufactured AlSi10Mg alloy. Microstructural evolution and grain boundary character were investigated using Electron Back Scattered Diffraction (EBSD) and Transmission Electron Microscopy (TEM). The results show that along with grain refinement, the fraction of Coincidence Site Lattice boundaries was also increased in KoBo post-processed samples. The low-Σ twin boundaries were found to be the most common Coincidence Site Lattice boundaries. On the basis of EBSD analysis, it has been proven that the formation of CSL boundaries is directly related to a dynamic recrystallisation process. The findings show prospects for the possibility of engineering the special grain boundary networks in AM Al–Si alloys, via the KoBo extrusion method. Our results provide the groundwork for devising GBE strategies to produce novel high-performance aluminium alloys. Electron backscatter diffraction ; Grain boundary ; Materials science ; Extrusion ; Microstructure ; Grain boundary strengthening ; Metallurgy ; Alloy ; Aluminium ; Kikuchi line ; Composite material Microstructure and mechanical properties ; Aluminum Alloy Microstructure Properties ; Additive Manufacturing Materials and Processes
Authors: Reza Adhitama Putra Hernanda | Jung‐Hyun Lee | Hoonsoo Lee
Source: Applied Sciences (article, 2023-09-18)
Field: Chemistry — Analytical Chemistry

Spectroscopy Imaging Techniques as In Vivo Analytical Tools to Detect Plant Traits The efficiency of hyper- and multispectral imaging (HSI and MSI) has gained considerable attention in research on plant phenotyping. This is due to their ease of use while being considered a nondestructive technology. Unlike current point-scanned spectroscopy, both HSI and MSI extract spatial and spectral information while covering a wide range of a plant body. Moreover, it is necessary to equip the extracted information with multivariate calibration techniques, followed by model evaluation. To date, the application of HSI and MSI for monitoring plant growth under a controlled environment is emerging and showing a good trend. Our systematic literature review discusses spectroscopy imaging techniques and their chemometric approaches as a sustainable sensor technology to detect plant traits. In conclusion, we also explore the possibility of carrying out HSI and MSI during plant trait analysis. Multispectral image ; Computer science ; Imaging spectroscopy ; Artificial intelligence ; Remote sensing ; Environmental science ; Biochemical engineering ; Hyperspectral imaging ; Engineering ; Geography Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Leaf Properties and Growth Measurement
Authors: Kornel Roztocki | Szymon K Sobczak | Arkadiusz Smaruj | Anna Walczak | Mateusz Gołdyn | Volodymyr Bon | Stefan Kaskel | Artur R. Stefankiewicz
Source: Journal of Materials Chemistry A (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Tuning the guest-induced spatiotemporal response of isostructural dynamic frameworks towards efficient gas separation and storage One-atom exchange in a flexible MOF changes the 2nd order phase transformation to 1st order, enabling efficient gas storage and separation. Isostructural ; Separation (statistics) ; Materials science ; Process engineering ; Computer science ; Nanotechnology ; Chemistry ; Organic chemistry ; Engineering ; Machine learning ; Crystal structure Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Nanoplatforms for cancer theranostics
Authors: Jianfang Liu | Yaoyun Zhang | Chenglingzi Yi | Rongrong Zhang | Sicheng Yang | Ting Liu | Dan Jia | Qing Yang | Shuai Peng
Source: Lubricants (article, 2023-12-22)
Field: Chemistry — Organic Chemistry

Evaluation of Antioxidant Properties and Molecular Design of Lubricant Antioxidants Based on QSPR Model Two quantitative structure–property relationship (QSPR) models of hindered phenolic antioxidants in lubricating oils were established to help guide the molecular structure design of antioxidants. Firstly, stepwise regression (SWR) was used to filter out essential molecular descriptors without autocorrelation, including electronic, topological, spatial, and structural descriptors, and multiple linear regression (MLR) was used to construct QSPR models based on the screened variables. The two models are statistically sound, with R2 values of 0.942 and 0.941, respectively. The models’ reliability was verified by the frontier molecular orbital energy gaps of the antioxidants. A hindered phenolic additive was designed based on the models. Its antioxidant property is calculated to be 20.9% and 11.0% higher than that of typical commercial antioxidants methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl) propionate and 2,2′-methylenebis(6-tert-butyl-4-methylphenol), respectively. The structure–property relationship of hindered phenolic antioxidants in lubricating oil obtained by computer-assisted analysis can not only predict the antioxidant properties of existing hindered phenolic additives but also provide theoretical basis and data support for the design or modification of lubricating oil additives with higher antioxidant properties. Quantitative structure–activity relationship ; Molecular descriptor ; Chemistry ; Antioxidant ; Linear regression ; Biological system ; Stepwise regression ; Molecular model ; HOMO/LUMO ; Phenols ; Organic chemistry ; Molecule ; Stereochemistry ; Computer science ; Machine learning Free Radicals and Antioxidants ; Computational Drug Discovery Methods ; Chemical Thermodynamics and Molecular Structure
Authors: Samvel N. Sirakanyan | Domenico Spinelli | Anthi Petrou | Athina Geronikaki | В. Г. Карцев | Elmira K. Hakobyan | Hasmik A. Yegoryan | Luca Zuppiroli | Riccardo Zuppiroli | A. G. Ayvazyan | R. G. Paronikyan | Tatevik A. Arakelyan | Anush A. Hovakimyan
Source: Molecules (article, 2023-01-17)
Field: Chemistry — Organic Chemistry

New Bicyclic Pyridine-Based Hybrids Linked to the 1,2,3-Triazole Unit: Synthesis via Click Reaction and Evaluation of Neurotropic Activity and Molecular Docking The synthesis of new original bicyclic pyridine-based hybrids linked to the 1,2,3-triazole unit was described via a click reaction. The anticonvulsant activity and some psychotropic properties of the new compounds were evaluated. The biological assays demonstrated that some of the studied compounds showed high anticonvulsant and psychotropic properties. The five most active compounds (<b>7a</b>, <b>d</b>, <b>g</b>, <b>j</b>, and <b>m</b>) contain a pyrano [3,4-<i>c</i>]pyridine cycle with a methyl group in the pyridine ring in their structures. Furthermore, molecular docking studies were performed, and their results are in agreement with experimental data. Pyridine ; Bicyclic molecule ; Chemistry ; Docking (animal) ; Triazole ; 1,2,3-Triazole ; Stereochemistry ; Click chemistry ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry Click Chemistry and Applications ; Synthesis and Reactivity of Heterocycles ; Computational Drug Discovery Methods
Authors: Massimo Morichi | E. Fanchini | Eric Breuil | Christophe Bruggeman | Bertrand Pérot | Denise Ricard | Ernst Niederleithinger
Source: EPJ Nuclear Sciences & Technologies (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Developments and experiences of the CHANCE, MICADO and PREDIS projects in radioactive waste characterization Characterization is a very important step in dealing with materials and waste streams generated during the operational and decommissioning phases of nuclear installations, including nuclear power plants. Characterization allows differentiation between materials that can be released from regulatory control and those that require further treatment and conditioning to become a stable waste form suitable for future storage and final disposal according to its waste classification. Characterization is also needed in the pre-disposal stages of radioactive waste management to demonstrate compliance with the waste acceptance criteria of the facilities that will accept the different waste forms. This work will present the strategies developed and implemented by the three projects for in-depth and accurate waste characterization and investigation of the different radioactive waste packages considered. CHANCE, MICADO, and PREDIS will present their goals, the methods developed, the technologies used and the (preliminary) results contributing to the improvement of the safety and the data and information quality of the waste packages analyzed at the different stages of the waste management process. Special emphasis will also be given to complementary approaches highlighting the usability of the technologies, the accessibility of the data, and the problem-solving of the three projects within the European panorama. Nuclear decommissioning ; Radioactive waste ; Waste management ; Work (physics) ; Quality (philosophy) ; Nuclear power ; Characterization (materials science) ; Environmental science ; Business ; Risk analysis (engineering) ; Environmental planning ; Computer science ; Construction engineering ; Engineering Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies ; Nuclear reactor physics and engineering