jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ali Solgi | Anton Weissbach | Yahya Asl Soleimani | Yeohoon Yoon | Gert Krauss | Tommy Meier | Hsin Tseng | Mukundan Thelakkat | Karl Leo | Hans Kleemann
Source: Advanced Electronic Materials (article, 2024-12-17)
Field: Materials Science — Polymers and Plastics

Integrated Top‐Gate Organic Electrochemical Transistors: A Scalable Approach for Fast and Efficient Operation Abstract Organic electrochemical transistors (OECTs) are gaining attention for their ease of fabrication, flexibility, and biocompatibility, with applications in biosignal sensing, neuromorphic computing, wearable health monitors, environmental monitoring, and bioelectronic interfaces. The interactions between ionic and electronic subcircuits in OECTs raise fundamental questions about the relationship between device design and performance. A major challenge is to meet specific integration, processing, and device performance requirements. While miniaturization of OECTs can improve transconductance and maximum operating frequency, it often compromises cost effectiveness and integratability. This work investigates an OECT architecture that incorporates both a crosslinkable printed aqueous electrolyte and a printed poly(3,4‐ethylenedioxythiophene):ploy(4‐styrenesulfonate) (PEDOT:PSS) top‐gate to achieve efficient gating, higher operating frequencies, and easy integration with low‐cost printing techniques. Improved performance is demonstrated in this top‐gate OECTs over conventional side‐gate structures, achieving sub‐millisecond device operation with channel lengths of 100 µm. This configuration shows practical potential for circuit integration, as demonstrated with a complementary inverter using an ambipolar material. Materials science ; Transistor ; Electrochemistry ; Scalability ; Nanotechnology ; Optoelectronics ; Electrical engineering ; Electrode ; Computer science ; Voltage ; Engineering Conducting polymers and applications ; Advanced Memory and Neural Computing ; Organic Electronics and Photovoltaics
Authors: Yeyang Wang | Baoxi Zhang | Wenwen Wang | Penghui Yuan | Kun Hu | Li Zhang | Dezhi Yang | Yang Lü | Guanhua Du
Source: Pharmaceuticals (article, 2024-01-10)
Field: Chemistry — Spectroscopy

Improvement of the Thermal Stability and Aqueous Solubility of Three Matrine Salts Assembled by the Similar Structure Salt Formers Matrine (MAT), a natural Chinese herbal medicine, has a unique advantage in the treatment of various chronic diseases. However, its low melting point, low bioavailability, and high dosage restrict its subsequent development into new drugs. In this study, three kinds of MAT salts, namely, MAT-2,5-dihydroxybenzoic acid (MAT-25DHB), MAT-2,6-dihydroxybenzoic acid (MAT-26DHB), and MAT-salicylic acid-hydrate (MAT-SAL-H<sub>2</sub>O), were designed and synthesized to improve the drugability of MAT. The three salts were characterized by using various analytical techniques, including single-crystal X-ray diffractometry, powder X-ray diffractometry, differential scanning calorimetry, thermogravimetry, and infrared spectroscopy. The results of the thermal stability evaluation showed that the formation of salts improved the stability of MAT; MAT-25DHB is the most stable salt reported at present. The results of aqueous solubility showed that the solubility of MAT-25DHB was higher than that of MAT, while that of MAT-26DHB and MAT-SAL-H<sub>2</sub>O were less. Given that the MAT-25DHB salt further improved the solubility of MAT, it is expected to be subjected to further research as an optimized salt. Lattice energy and solvation free energy are important factors affecting the solubility of salts; the reasons for the changes of solubility and stability of three kinds of salts are explained by calculating them. Solubility ; Thermal stability ; Salt (chemistry) ; Aqueous solution ; Differential scanning calorimetry ; Thermogravimetry ; Bioavailability ; Chemistry ; Nuclear chemistry ; Materials science ; Inorganic chemistry ; Organic chemistry Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies ; Natural product bioactivities and synthesis
Authors: М. А. Борик | A.S. Chislov | A. V. Kulebyakin | Е. Е. Ломонова | Filipp Milovich | В. А. Мызина | Vladimir Pankratov | Alexandr Poselennov | P.A. Ryabochkina | Н.В. Сидорова | N. Yu. Tabachkova | Denis Zakharov | Д. А. Киселев
Source: Crystals (article, 2024-08-19)
Field: Materials Science — Ceramics and Composites

Effect of Ceria Doping on the Mechanical Properties and Phase Stability of Partially Samaria-Stabilized Zirconia Crystals The effect of ceria doping of (ZrO2)1−x(Sm2O3)x crystals on their phase composition, microhardness and fracture toughness was studied. The (ZrO2)0.995−x(Sm2O3)x(CeO2)0.005 crystals (where x = 0.032, 0.037 and 0.04) were grown using directional melt crystallization in a cold crucible. The mechanical properties, such as microhardness and fracture toughness, were explored using Vickers indentation. It was shown that the (ZrO2)0.995−x(Sm2O3)x(CeO2)0.005 solid-solution crystals contained both Ce4+ and Ce3+ ions. Phase analysis data suggested that CeO2 doping increased the tetragonality degree of the transformable t phase and reduced the tetragonality degree of the non-transformable t’ phase as compared to the (ZrO2)1−x(Sm2O3)x crystals. As a result, the t→m phase transition triggered by the indentation-induced stress in the CeO2-doped crystals was more intense and covered greater regions. CeO2 doping of the solid solutions increased the fracture toughness of all the crystals studied, whereas the microhardness of the crystals changed only slightly. CeO2 doping of the (ZrO2)1−x(Sm2O3)x solid solutions in the experimental concentration range did not improve the high-temperature phase stability of the crystals and did not prevent high-temperature degradation of their fracture toughness. Cubic zirconia ; Doping ; Materials science ; Phase (matter) ; Chemical engineering ; Composite material ; Chemistry ; Ceramic ; Optoelectronics ; Organic chemistry Advanced ceramic materials synthesis ; Advanced materials and composites ; Nuclear materials and radiation effects
Authors: A. Loi | Fei Sun | Jipeng Zhu | Hai-Shan Zhou | Hongxiang Zong | Zhangcan Yang | Hong-Bo Zhou | Yasuhisa Oya | Yucheng Wu
Source: Nuclear Fusion (article, 2024-11-27)
Field: Materials Science — Materials Chemistry

A novel mechanism and model of hydrogen isotope exchange in vacancy considering nuclear quantum effects Abstract Tritium (T) retention in plasma-facing materials (PFMs) raises significant radiological safety concerns and adversely affects the self-sustained burning of T in fusion reactors. Therefore, the removal of retained T from PFMs has become an urgent task. Hydrogen isotope (HI) exchange has proven to be an effective method for T removal. However, the microscopic mechanisms, particularly the role of isotope effects, remain insufficiently understood. For the first time, this work employs path integral molecular dynamics to account for the nuclear quantum effects of HIs and explore the microscopic mechanisms of HI exchange in tungsten (W) vacancies. Atomic-scale simulations reveal that the fundamental principle of HI exchange is the reduction in binding energy between HIs and vacancies as the defect filling level increases, involving two key processes: de-trapping and trapping. These processes are influenced by isotope effects, with pronounced differences observed at low temperatures. Notably, T exhibits a higher probability of de-trapping from vacancies compared to hydrogen (H), while vacancies demonstrate a stronger affinity for trapping H. In contrast, the isotope effect is less pronounced between deuterium (D) and H, leading to different exchange efficiencies between H and T, as well as between D and T. Based on these isotope effects, we proposed a detailed microscopic mechanism for HI exchange in vacancies and developed a T evolution model that accounts for variations in HI concentrations. This work advances our understanding of HI exchange for T removal applications and offers a more accurate assessment of T retention in future D–T environments. Mechanism (biology) ; Vacancy defect ; Isotope ; Hydrogen isotope ; Quantum ; Hydrogen ; Nuclear physics ; Atomic physics ; Physics ; Materials science ; Condensed matter physics ; Quantum mechanics Fusion materials and technologies ; Nuclear Physics and Applications ; Muon and positron interactions and applications
Authors: Weiqing Fang | Yu Cheng | Adam Pearson | Yige Huang | Ashkan Dargahi | Mark Duncan | Joel Runka | Ahmed Hammami | Hani E. Naguib
Source: RSC Applied Polymers (article, 2024-01-01)
Field: Materials Science — General Materials Science

A polyamide and polyethylene multilayer composite with enhanced barrier and mechanical properties at high temperature An advanced multilayer thermoplastic composite, composed of Polyethylene of Raised Temperature (PERT), Polyamide 12 (PA12), and Maleic Anhydride Grafted Polyethylene (MA), has been developed for high-temperature, high-pressure applications. Polyamide ; Materials science ; Composite number ; Composite material ; Polyethylene Material Properties and Applications ; Polymer Nanocomposites and Properties ; Tribology and Wear Analysis
Authors: Yun Fan | Yuelei Bai | Juanli Zhao | Simiao Sha | Yiran Li | Qian Li | Wenxian Li | Bin Liu
Source: Journal of the American Ceramic Society (article, 2024-01-27)
Field: Materials Science — Materials Chemistry

The interplay of surface stability and oxygen vacancy dynamics in <i>RE</i> <sub>2</sub> Si <sub>2</sub> O <sub>7</sub> ‐based environmental barrier coatings Abstract Surface structure and relevant oxygen vacancy play an important role in the application of RE 2 Si 2 O 7 for environmental barrier coatings, in which the oxygen vacancies in RE 2 Si 2 O 7 may influence their thermal and optical properties. In this work, the structure and thermodynamics of (0 0 1) and (1 1 0) surfaces of RE 2 Si 2 O 7 ( RE = Yb, Lu) are studied via first‐principles calculations to reveal the underlying mechanism of the surface formation and the associated oxygen vacancy behavior. The (1 1 0) surface is preferred energetically, being in good agreement with the experiential results. It is uncovered that the weak chemical bond broken dominates the decrease of the surface energy, together with the contribution from the polyhedral distortion. Furthermore, the [O 3 Si–O–SiO 3 ] site is found to be the preferred site for oxygen vacancies on (1 1 0) surface. The formation energies of oxygen vacancies on the (1 1 0) surfaces are lower than those in the bulk, suggesting their segregation on the surfaces. These findings provide essential insights into the surface excitation and oxygen vacancy behaviors of RE 2 Si 2 O 7 , which could shield light on the experimental improvement of the thermal, mechanical, and corrosion properties for RE 2 Si 2 O 7 ‐based environmental barrier coating materials. Vacancy defect ; Materials science ; Chemical physics ; Oxygen ; Stability (learning theory) ; Surface (topology) ; Mineralogy ; Engineering physics ; Condensed matter physics ; Chemistry ; Physics ; Geometry Nuclear materials and radiation effects ; Electronic and Structural Properties of Oxides ; Luminescence Properties of Advanced Materials
Authors: F. M. Adebiyi | Odunayo T. Ore | O ADERIBIGBE
Source: Discover Energy (article, 2024-09-30)
Field: Chemistry — Analytical Chemistry

Thermogravimetric characteristics and predictive modelling of oil sand bitumen pyrolysis using artificial neural network This study investigated the pyrolysis of oil sand bitumen as an alternative energy source in response to the global energy crisis. Thermogravimetric analysis was performed at different heating rates in a nitrogen atmosphere. Low moisture and ash content and high volatile matter content were found by proximate analysis, indicating the possibility for effective pyrolysis and ignition. Fourier-transform infrared spectroscopy identified functional groups, and X-ray diffraction confirmed the absence of problematic expandable clay minerals. The Friedman, Flynn–Wall–Ozawa, and Kissinger–Akahira–Sunose models were used to calculate the kinetic parameters. The activation energies of the models were primarily between 100 and 200 kJ/mol, with the Friedman model having higher values. It was discovered that the process was non-spontaneous and endothermic. An artificial neural network model demonstrated the potential for future energy applications by accurately predicting the behaviour of pyrolysis. Asphalt ; Thermogravimetric analysis ; Artificial neural network ; Petroleum engineering ; Geology ; Materials science ; Artificial intelligence ; Chemical engineering ; Engineering ; Composite material ; Computer science Petroleum Processing and Analysis ; Thermal and Kinetic Analysis ; Coal Combustion and Slurry Processing
Authors: Lijuan Wu | Jinlong Li | Yahui Zhang | Zhizhong Tian | Zhaoxia Jin | Linxia Liu | Dawei Zhang
Source: Microorganisms (article, 2024-05-03)
Field: Materials Science — Materials Chemistry

Multiple Cofactor Engineering Strategies to Enhance Pyridoxine Production in Escherichia coli Pyridoxine, also known as vitamin B<sub>6</sub>, is an essential cofactor in numerous cellular processes. Its importance in various applications has led to a growing interest in optimizing its production through microbial biosynthesis. However, an imbalance in the net production of NADH disrupts intracellular cofactor levels, thereby limiting the efficient synthesis of pyridoxine. In our study, we focused on multiple cofactor engineering strategies, including the enzyme design involved in NAD<sup>+</sup>-dependent enzymes and NAD<sup>+</sup> regeneration through the introduction of heterologous NADH oxidase (Nox) coupled with the reduction in NADH production during glycolysis. Finally, the engineered <i>E. coli</i> achieved a pyridoxine titer of 676 mg/L in a shake flask within 48 h by enhancing the driving force. Overall, the multiple cofactor engineering strategies utilized in this study serve as a reference for enhancing the efficient biosynthesis of other target products. Cofactor ; NAD+ kinase ; Metabolic engineering ; Biochemistry ; Escherichia coli ; Pyridoxine ; Heterologous ; Enzyme ; Chemistry ; Biosynthesis Enzyme Structure and Function ; Biochemical and Molecular Research ; Amino Acid Enzymes and Metabolism
Authors: Yaoxu Xiong | Shasha Huang | Jun Zhang | Shihua Ma | Biao Xu | Haijun Fu | Xuepeng Xiang | Wenyu Lu | Shijun Zhao
Source: JOM (review, 2024-07-10)
Field: Materials Science — Materials Chemistry

A Review of Cluster Dynamics in Studying Radiation Damage: Dominant Factors and Practical Implications Abstract Radiation damage to structural materials is a pivotal concern impacting the safety and stability of nuclear energy systems. The microstructure alterations induced by irradiation encompass defect generation, diffusion, and interaction over extended durations. Cluster dynamics (CD), a mesoscopic simulation method, has proved instrumental in studying the protracted evolution of microstructures. By solving the master equations that describe a series of cluster growth processes in CD models, we can facilitate the computation of physical quantities, including defect cluster size, number density, and volume fraction, thereby unveiling the mechanism governing cluster evolution. Stimulated by recently renewed interest in mesoscale simulations, this review examines critical factors in CD, such as cluster mobility, intra-cascade cluster formation, temperature, and radiation conditions, shedding light on their significant roles in shaping long-term cluster evolution. Furthermore, the application of CD models in modeling different irradiation effects on nuclear materials is expounded, encompassing irradiation-induced cluster nucleation and growth, precipitation, and swelling. Finally, we provide a summary of the limitations inherent in CD models and outline prospects for enhancing their effectiveness in elucidating the evolution mechanism of microstructures under irradiation conditions. Cluster (spacecraft) ; Dynamics (music) ; Statistical physics ; Physics ; Computer science Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Fusion materials and technologies
Authors: Kumba Anand Babu | Baranitharan Paramasivam | V. Kavimani | Venkatesh Seenivasan | Raju Sasikumar
Source: Environmental Progress & Sustainable Energy (article, 2024-03-05)
Field: Materials Science — Polymers and Plastics

Effect of eggshell powder on polyvinyl ester composite: A statistical correlation on mechanical strength Abstract The present study focuses on day‐by‐day litter discarded cigarette filter fiber (CFF) reinforced polyvinyl ester (VE) composites developed by a compression molding process. Chicken eggshell powder (ESP) is used as a filler material in the matrix phase with different weight percentages (0%, 3%, and 5%). Multi‐criteria decision‐making (MCDM) using Criteria Importance through Inter criteria Correlation (CRITIC) integrated TOmada de Decisao Interativa Multicriterio (TODIM) methodology was used to find the optimal condition for mechanical properties. CFF (50–60 wt%), fiber length (10–20 mm), and filler (0–5 wt%) are selected as process control factors with different levels. The CRITIC‐TODIM optimization results reveal that ESP filler has acted as the dominant parameter in fabricated composites in amplifying the tensile, impact, and flexural properties. The integrated approach reveals that CFF 60 wt%, fiber length 20 mm with ESP 3 wt% combination have the optimal mechanical characteristics. Thermo‐gravimetric analysis indicates that composite developed at optimal conditions exhibits better thermal stability when compared with null ESP filler composite. Composite number ; Composite material ; Materials science ; Eggshell ; Polyvinyl acetate ; Polymer ; Biology ; Ecology Natural Fiber Reinforced Composites ; Textile materials and evaluations ; Material Properties and Processing
Authors: Krzysztof Przybył | Katarzyna Walkowiak | Przemysław Łukasz Kowalczewski
Source: Foods (article, 2024-02-24)
Field: Chemistry — Analytical Chemistry

Efficiency of Identification of Blackcurrant Powders Using Classifier Ensembles In the modern times of technological development, it is important to select adequate methods to support various food and industrial problems, including innovative techniques with the help of artificial intelligence (AI). Effective analysis and the speed of algorithm implementation are key points in assessing the quality of food products. Non-invasive solutions are being sought to achieve high accuracy in the classification and evaluation of various food products. This paper presents various machine learning algorithm architectures to evaluate the efficiency of identifying blackcurrant powders (i.e., blackcurrant concentrate with a density of 67 °Brix and a color coefficient of 2.352 (E520/E420) in combination with the selected carrier) based on information encoded in microscopic images acquired via scanning electron microscopy (SEM). Recognition of blackcurrant powders was performed using texture feature extraction from images aided by the gray-level co-occurrence matrix (GLCM). It was evaluated for quality using individual single classifiers and a metaclassifier based on metrics such as accuracy, precision, recall, and F1-score. The research showed that the metaclassifier, as well as a single random forest (RF) classifier most effectively identified blackcurrant powders based on image texture features. This indicates that ensembles of classifiers in machine learning is an alternative approach to demonstrate better performance than the existing traditional solutions with single neural models. In the future, such solutions could be an important tool to support the assessment of the quality of food products in real time. Moreover, ensembles of classifiers can be used for faster analysis to determine the selection of an adequate machine learning algorithm for a given problem. Artificial intelligence ; Random forest ; Classifier (UML) ; Pattern recognition (psychology) ; Computer science ; Machine learning ; Artificial neural network ; Random subspace method ; Feature selection Spectroscopy and Chemometric Analyses ; GABA and Rice Research ; Identification and Quantification in Food
Authors: Swati Pund | Sapnarani Nalawade | Vikas Rajurkar | Suresh Jayatpal | Nitin Deshmukh | Harshal Tare
Source: Multidisciplinary Reviews (review, 2024-01-18)
Field: Chemistry — Spectroscopy

A brief review on recent advances in reverse phase HPLC Modern chromatography is mostly used for analytical purposes. Modern pharmaceutical and biological analysis uses HPLC. It separates molecules from heterogeneous liquids and characterizes them. Mass spectrometry identifies peptides, proteins, and other compounds after high-performance liquid chromatography. HPLC's flexibility and dependability (pressure-driven liquid support) make it popular. However, fast separation often creates high operating pressure, which stresses HPLC equipment. Thus, core-shell silica microspheres and zirconia packing have been produced recently. Fused-core or superficially porous microspheres have solid cores with porous shells. Despite its low pressure, this device can separate small, large, and intricate molecules. It is effective and fast. UPLC offers greater resolution, sensitivity, and separation times than HPLC; however, it may be less reproducible. Rapid Resolution Liquid Chromatography (RRLC) is more precise and sensitive than HPLC, improving sample analysis quality and quantity. This review will highlight column technology basics and RP-HPLC advances and focuses on the concept of HPLC. Computer science Analytical Chemistry and Chromatography ; Mesoporous Materials and Catalysis ; Molecular spectroscopy and chirality
Authors: Grzegorz Kazek | Monika Głuch‐Lutwin | Barbara Mordyl | Elżbieta Menaszek | Monika Kubacka | Anna Jurowska | Dariusz Cież | Bartosz Trzewik | Janusz Szklarzewicz | Monika Papież
Source: Pharmaceuticals (article, 2024-02-09)
Field: Chemistry — Inorganic Chemistry

Vanadium Complexes with Thioanilide Derivatives of Amino Acids: Inhibition of Human Phosphatases and Specificity in Various Cell Models of Metabolic Disturbances In the text, the synthesis and characteristics of the novel ONS-type vanadium (V) complexes with thioanilide derivatives of amino acids are described. They showed the inhibition of human protein tyrosine phosphatases (PTP1B, LAR, SHP1, and SHP2) in the submicromolar range, as well as the inhibition of non-tyrosine phosphatases (CDC25A and PPA2) similar to bis(maltolato)oxidovanadium(IV) (BMOV). The ONS complexes increased [14C]-deoxy-D-glucose transport into C2C12 myocytes, and one of them, VC070, also enhanced this transport in 3T3-L1 adipocytes. These complexes inhibited gluconeogenesis in hepatocytes HepG2, but none of them decreased lipid accumulation in the non-alcoholic fatty liver disease model using the same cells. Compared to the tested ONO-type vanadium complexes with 5-bromosalicylaldehyde and substituted benzhydrazides as Schiff base ligand components, the ONS complexes revealed stronger inhibition of protein tyrosine phosphatases, but the ONO complexes showed greater activity in the cell models in general. Moreover, the majority of the active complexes from both groups showed better effects than VOSO<sub>4</sub> and BMOV. Complexes from both groups activated AKT and ERK signaling pathways in hepatocytes to a comparable extent. One of the ONO complexes, VC068, showed activity in all of the above models, including also glucose utilizatiand ONO Complexes are Inhibitors ofon in the myocytes and glucose transport in insulin-resistant hepatocytes. The discussion section explicates the results within the wider scope of the knowledge about vanadium complexes. Protein tyrosine phosphatase ; Chemistry ; Biochemistry ; Phosphatase ; Vanadium ; Enzyme ; Tyrosine ; Vanadate Vanadium and Halogenation Chemistry ; Metal-Catalyzed Oxygenation Mechanisms ; Nitric Oxide and Endothelin Effects