jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Miriam Pougin | Nency P. Domingues | F. Pelin Uran | Andres Ortega‐Guerrero | Christopher P. Ireland | Jordi Espín | Wendy L. Queen | Berend Smit
Source: ACS Applied Materials & Interfaces (article, 2024-07-09)
Field: Chemistry — Inorganic Chemistry

Adsorption in Pyrene-Based Metal–Organic Frameworks: The Role of Pore Structure and Topology Pore topology and chemistry play crucial roles in the adsorption characteristics of metal-organic frameworks (MOFs). To deepen our understanding of the interactions between MOFs and CO<sub>2</sub> during this process, we systematically investigate the adsorption properties of a group of pyrene-based MOFs. These MOFs feature Zn(II) as the metal ion and employ a pyrene-based ligand, specifically 1,3,6,8-tetrakis(<i>p</i>-benzoic acid)pyrene (TBAPy). Including different additional ligands leads to frameworks with distinctive structural and chemical features. By comparing these structures, we could isolate the role that pore size, the presence of open-metal sites (OMS), metal-oxygen bridges, and framework charges play in the CO<sub>2</sub> adsorption of these MOFs. Frameworks with constricted pore structures display a phenomenon known as the confinement effect, fostering stronger MOF-CO<sub>2</sub> interactions and higher uptakes at low pressures. In contrast, entropic effects dominate at elevated pressures, and the MOF's pore volume becomes the driving factor. Through analysis of the CO<sub>2</sub> uptakes of the benchmark materials ─some with narrower pores and others with larger pore volumes─it becomes evident that structures with narrower pores and high binding energies excel at low pressures. In contrast, those with larger volumes perform better at elevated pressures. Moreover, this research highlights that open-metal sites and inherent charges within the frameworks of ionic MOFs stand out as CO<sub>2</sub>-philic characteristics. Adsorption ; Metal-organic framework ; Materials science ; Pyrene ; Ionic bonding ; Metal ; Topology (electrical circuits) ; Ligand (biochemistry) ; Chemical physics ; Carboxylate ; Metal ions in aqueous solution ; Nanotechnology ; Chemical engineering ; Ion ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Phase Equilibria and Thermodynamics ; Machine Learning in Materials Science
Authors: Alireza Mohammad Karim
Source: Pharmaceutics (review, 2024-11-12)
Field: Materials Science — Biomaterials

Principles and Biomedical Applications of Self-Assembled Peptides: Potential Treatment of Type 2 Diabetes Mellitus Type 2 diabetes mellitus (T2DM) is the most prevalent metabolic disorder worldwide. There have been tremendous efforts to find a safe and prolonged effective therapy for its treatment. Peptide hormones, from certain organisms in the human body, as the pharmaceutical agents, have shown outstanding profiles of efficacy and safety in plasma glucose regulation. Their therapeutic promises have undergone intensive investigations via examining their physicochemical and pharmacokinetic properties. Their major drawback is their short half-life in vivo. To address this challenge, researchers have recently started to apply the state-of-the-art molecular self-assembly on peptide hormones to form nanofibrillar structures, as a smart nanotherapeutic drug delivery technique, to tremendously enhance their prolonged bioactivity in vivo. This revolutionary therapeutic approach would significantly improve patient compliance. First, this review provides a comprehensive summary on the pathophysiology of T2DM, various efforts to treat this chronic disorder, and the limitations and drawbacks of these treatment approaches. Next, this review lays out detailed insights on various aspects of peptide self-assembly: adverse effects, potential applications in nanobiotechnology, thermodynamics and kinetics of the process, as well as the molecular structures of the self-assembled configurations. Furthermore, this review elucidates the recent efforts on applying reversible human-derived peptide self-assembly to generate highly organized smart nanostructured drug formulations known as nanofibrils to regulate and prolong the bioactivity of the human gut hormone peptides in vivo to treat T2DM. Finally, this review highlights the future research directions to advance the knowledge on the state-of-the-art peptide self-assembly process to apply the revolutionary smart nanotherapeutics for treatment of chronic disorders such as T2DM with highly improved patient compliance. Nanotechnology ; Type 2 Diabetes Mellitus ; Medicine ; Pharmacology ; Diabetes mellitus ; Materials science ; Endocrinology Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Peptidase Inhibition and Analysis
Authors: Fatih Uzun | Dominik Daisenberger | Konstantinos A. Liogas | Zifan Wang | Jingwei Chen | Cyril Besnard | Alexander M. Korsunsky
Source: Crystals (article, 2024-08-09)
Field: Materials Science — Ceramics and Composites

Extended Caking Method for Strain Analysis of Polycrystalline Diffraction Debye–Scherrer Rings Polycrystalline diffraction is a robust methodology employed to assess elastic strain within crystalline components. The Extended Caking (exCaking) method represents a progression of this methodology beyond the conventional azimuthal segmentation (Caking) method for the quantification of elastic strains using Debye–Scherrer 2D X-ray diffraction rings. The proposed method is based on the premise that each complete diffraction ring contains comprehensive information about the complete elastic strain variation in the plane normal to the incident beam, which allows for the introduction of a novel algorithm that analyses Debye–Scherrer rings with complete angular variation using ellipse geometry, ensuring accuracy even for small eccentricity values and offering greater accuracy overall. The console application of the exCaking method allows for the accurate analysis of polycrystalline X-ray diffraction data according to the up-to-date rules presented in the project repository. This study presents both numerical and empirical examinations and error analysis to substantiate the method’s reliability and accuracy. A specific validation case study is also presented to analyze the distribution of residual elastic strains in terms of force balance in a Ti-6Al-4V titanium alloy bar plastically deformed by four-point bending. Caking ; Crystallite ; Scherrer equation ; Diffraction ; Materials science ; Debye ; Strain (injury) ; Crystallography ; Condensed matter physics ; Composite material ; Physics ; Chemistry ; Optics ; Metallurgy Advanced ceramic materials synthesis ; Advanced Surface Polishing Techniques ; X-ray Diffraction in Crystallography
Authors: Ubaid Ur Rehman | Ahmed Bilal | Junaid Faizan | Asif Warsi | Amna Ramzan | Khaqan Shati | M. Nadeem
Source: Advanced Engineering Materials (article, 2024-12-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

3D‐Printed Pyramidal Honeycomb Structures Plated with Silver and Infused with Fe<sub>3</sub>O<sub>4</sub>–Epoxy Composite for Microwave Absorption Applications As the electronic industry continues to progress, there is a parallel increase in demand of materials for advanced electromagnetic interference (EMI) shielding. A hybrid approach is introduced by combining 3D geometrical structure with the integration of radar‐absorbing materials (RAMs) to develop absorptive materials. Present study involves the fabrication of polylactic acid‐based pyramidal honeycomb structures using 3D printing technology, followed by electroless silver plating and infusion with Fe 3 O 4 /epoxy composite. These developed structures/materials test comprehensive within frequency range of 8.2–12.4 GHz (X‐band) using free space, and waveguide methods, focusing on both electromagnetic properties of RAM and EMI shielding performance of structures. Experimental results showcase exceptional potential of fabricated structures, demonstrating efficient EMI shielding up‐to −55 dB, equivalent to 99.999% attenuation of EM waves. Particularly noteworthy is the dominant role of absorption as a primary shielding mechanism, as evidenced by more than 99% (−20 dB) absorption across the entire tested frequency spectrum. Materials science ; Electromagnetic shielding ; Microwave ; Composite number ; Epoxy ; Honeycomb ; Electromagnetic interference ; Absorption (acoustics) ; Fabrication ; Composite material ; Polylactic acid ; Attenuation ; Reflection loss ; EMI ; Insertion loss ; Honeycomb structure ; Waveguide ; Optoelectronics ; Optics ; Electronic engineering ; Telecommunications Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Electromagnetic Fields and Biological Effects
Authors: Fredrik Nyholm | Sami Toppinen | Henrik Saxén
Source: Industrial & Engineering Chemistry Research (article, 2024-11-06)
Field: Materials Science — Materials Chemistry

Holistic Evaluation Method for Concept-Level Study of Power-to-Liquids Technologies for e-Kerosene Production The growing interest in power-to-liquids (PtL) due to the worsening climate crisis is leading to a growing number of new technologies and process concepts being developed, including electrolyzers, liquid synthesis and fuel upgrading processes, along with novel ways of integrating these process units. To make sense of the technologies and systematically assess them, while attaining an understanding of the unique characteristics of each technology and concept, a levelized multicriteria evaluation framework is needed. The present work aims to provide a holistic, hierarchical evaluation method for e-kerosene production pathways and presents a novel and comprehensive approach to evaluating technological efficiency, environmental impact, and economic performance of industrial processes. It explores a selection of indicators, grouped under the 3E performance criteria (engineering, economic and environmental), relevant for PtL technologies for e-kerosene production, and uses them in combination with the Analytical Hierarchy Process to construct a weighted evaluation framework. Focus is put on production of e-kerosene, due to the challenges faced by the aviation industry regarding decarbonization. A spreadsheet modeling approach for generating the inputs to the framework is developed and a process based on the Fischer–Tropsch technology is used as a case-study to demonstrate the modeling approach and evaluation framework. The evaluation framework was developed in previous work of the authors, while the present work provides a deeper elaboration of the framework’s background and offers an initial analysis of its application based on the herein described case study. A detailed description of the methodology is provided. The evaluated process displayed a balanced performance in respect to the indicators, which was expected. A rather heavy weighing toward a few indicators was observed. Kerosene ; Production (economics) ; Process engineering ; Power (physics) ; Computer science ; Environmental science ; Biochemical engineering ; Chemistry ; Engineering ; Organic chemistry ; Physics ; Thermodynamics Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Hydrodesulfurization Studies
Authors: Ravinder S Saini | Rayan Ibrahim H. Binduhayyim | Mohamed Saheer Kuruniyan | Artak Heboyan
Source: European journal of medical research (article, 2024-08-29)
Field: Materials Science — Materials Chemistry

DFT-based investigation of polyetherketoneketone materials for surface modification for dental implants The mechanical properties of PEKK, including its high stiffness, resistance to volume change under pressure, and ability to accommodate natural movements, make it suitable for surface modification of dental implants. Surface modification ; Dentistry ; Materials science ; Medicine ; Engineering ; Chemical engineering Silicone and Siloxane Chemistry ; Polymer Nanocomposite Synthesis and Irradiation ; Polymer Nanocomposites and Properties
Authors: Benjamin Schmuck | Gabriele Greco | Olga Shilkova | Anna Rising
Source: ACS Omega (article, 2024-10-07)
Field: Materials Science — Biomaterials

Effects of Mini-Spidroin Repeat Region on the Mechanical Properties of Artificial Spider Silk Fibers Spiders can produce up to seven different types of silk, each with unique mechanical properties that stem from variations in the repetitive regions of spider silk proteins (spidroins). Artificial spider silk can be made from mini-spidroins in an all-aqueous-based spinning process, but the strongest fibers seldom reach more than 25% of the strength of native silk fibers. With the aim to improve the mechanical properties of silk fibers made from mini-spidroins and to understand the relationship between the protein design and the mechanical properties of the fibers, we designed 16 new spidroins, ranging from 31.7 to 59.5 kDa, that feature the globular spidroin N- and C-terminal domains, but harbor different repetitive sequences. We found that more than 50% of these constructs could be spun by extruding them into low-pH aqueous buffer and that the best fibers were produced from proteins whose repeat regions were derived from major ampullate spidroin 4 (MaSp4) and elastin. The mechanical properties differed between fiber types but did not correlate with the expected properties based on the origin of the repeats, suggesting that additional factors beyond protein design impact the properties of the fibers. Spider silk ; SILK ; Spider ; Polymer science ; Materials science ; Composite material ; Ecology ; Biology Silk-based biomaterials and applications ; Nanofabrication and Lithography Techniques ; Laser and Thermal Forming Techniques
Authors: Fengyuan Liu | Adamos Christou | Radu Chirila | Luca De Pamphilis | Ravinder Dahiya
Source: Advanced Functional Materials (article, 2024-09-27)
Field: Materials Science — Materials Chemistry

Stochastic Nature of Large‐Scale Contact Printed ZnO Nanowires Based Transistors Abstract Printing technology holds great potential for resource‐efficient development of electronic devices and circuits. However, even after decades of research, achieving uniformly responding nanowires (NWs) based printed devices is still a challenge. To date, there is no design rule that clearly guides the fabrication of NW ensemble‐based field‐effect transistors (FETs) and the variables that influence device‐level uniformity remain unclear. The lack of fundamental understanding severely limits the large‐scale and very large‐scale integration (LSI and VLSI). Herein this longstanding issue is addressed with a holistic approach that starts with optimization of the synthesis of ZnO NWs, their printing, and further processing to fabricate transistors with uniform responses (e.g., on‐state current, threshold voltage). Monte Carlo simulation based on statistical analysis of printed ZnO NWs is carried out to develop a probabilistic framework that can predict the large‐scale performance of FETs. As a proof of concept, inverter circuits have been developed using printed ZnO NWs based FETs. This work provides a valuable toolkit to handle the stochastic nature of FETs based on printed ZnO NW ensemble, which can be used for neuromorphic integrated circuit in the future. Materials science ; Nanowire ; Transistor ; Nanoscopic scale ; Scale (ratio) ; Nanotechnology ; Electrical engineering ZnO doping and properties ; Nanowire Synthesis and Applications ; Nanomaterials and Printing Technologies
Authors: K. Somasundaram | G.S. Uthayakumar | B. R. Tapas Bapu | Muruganantham Ponnusamy
Source: Journal of Vinyl and Additive Technology (article, 2024-08-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electromagnetic interference shielding behavior of flexible <scp>PVA</scp> composite made using betel nut husk biocarbon and steel microwire in E, F, I, and J band spectrum Abstract This study investigates the electromagnetic interference (EMI) shielding behavior of a flexible polyvinyl alcohol (PVA) composite fabricated using betel nut husk biocarbon and steel microwire in the E, F, I, and J band spectrum. The incorporation of steel microwire into the PVA based composite is novel approach since it provides flexibility along with good mechanical strength. The fabrication process involves the solution casting method, and the composite is characterized according to American society of testing and materials (ASTM) standards. The research focuses on analyzing dielectric behavior, EMI shielding effectiveness, and mechanical properties. Results indicates that, the composite with 5 vol.% of biocarbon and 5 vol.% of micro metal wire, exhibits exceptional relative permittivity of 7.6, 6.9, 6.3, and 1.5 for E, F, I, and J frequency bands and same composition delivers exceptional electromagnetic shielding with total shielding values of 17.7 dB, 25.5 dB, 31.7 dB, and 38.6 dB for E, F, I, and J frequency bands. In mechanical characteristics, composite with 5 vol.% of biocarbon and 5 vol.% of micro metal wire, exhibits high tensile strength of 73 MPa with lower elongation percentage of 109.2% and shore‐D hardness of 40, respectively. Thus, the inclusion of betel nut husk biocarbon and steel microwire into the PVA matrix enhanced the overall EMI shielding properties along with mechanical properties. These flexible EMI shielding composites could be used in applications such as defense, telecommunication, drones, and electronic gadget making segments. Highlights Flexible polyvinyl alcohol (PVA) composite is made with steel microwire and betel nut husk biocarbon. Biocarbon is derived from betel nut husk for first time and used as EM wave absorber. Composites were made via simple solution casting method for high flexibility index. Composite contains 5 vol.% biocarbon and 5 vol.% micro metal wire, shows high relative permittivity 7.6 for E frequency bands. The composites have high tensile strength of 73 MPa with a low elongation percentage of 109.2% and a shore‐D hardness of 40. Nut ; Husk ; Betel ; Composite material ; Composite number ; Materials science ; Electromagnetic interference ; Electromagnetic shielding ; Physics ; Botany ; Telecommunications ; Acoustics ; Engineering ; Biology Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Natural Fiber Reinforced Composites
Authors: Subhajit Ghosh | Sergey Rumyantsev | Alexander A. Balandin
Source: Applied Physics Reviews (article, 2024-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The noise of the charge density waves in quasi-1D NbSe3 nanowires — contributions of electrons and quantum condensate Low-frequency electronic noise in charge-density-wave van der Waals materials has been an important characteristic, providing information about the material quality, phase transitions, and collective current transport. However, the noise sources and mechanisms have not been completely understood, particularly for the materials with a non-fully gapped Fermi surface where the electrical current includes components from individual electrons and the sliding charge-density wave. We investigated noise in nanowires of quasi-one-dimensional NbSe3, focusing on a temperature range near the Pearls transition TP1 ∼ 145 K. The data analysis allowed us to separate the noise produced by the individual conduction electrons and the quantum condensate of the charge density waves before and after the onset of sliding. The noise as a function of temperature and electric bias reveals several intriguing peaks. We explained the observed features by the depinning threshold field, the creep and sliding of the charge density waves, and the possible existence of the hidden phases. It was found that the charge density wave condensate is particularly noisy at the moment of depinning. The noise of the collective current reduces with the increasing bias voltage in contrast to the noise of the individual electrons. Our results shed light on the behavior of the charge density wave quantum condensate and demonstrate the potential of noise spectroscopy for investigating the properties of low-dimensional quantum materials. Condensed matter physics ; Noise (video) ; Charge density wave ; Physics ; Electron ; Charge density ; Quantum noise ; Nanowire ; Quantum ; Optoelectronics ; Quantum mechanics ; Superconductivity Organic and Molecular Conductors Research ; 2D Materials and Applications ; Perovskite Materials and Applications
Authors: Dongwoon Lee | Minseok Song | Yong Hyeok Seo | Won Woo Lee | Y. Kim | Minseong Park | Ye Ji Shin | Sang Jik Kwon | Yongmin Jeon | Eou‐Sik Cho
Source: Micromachines (article, 2024-01-18)
Field: Materials Science — Materials Chemistry

Highly Transparent Red Organic Light-Emitting Diodes with AZO/Ag/AZO Multilayer Electrode Free-form factor optoelectronics is becoming more important for various applications. Specifically, flexible and transparent optoelectronics offers the potential to be adopted in wearable devices in displays, solar cells, or biomedical applications. However, current transparent electrodes are limited in conductivity and flexibility. This study aims to address these challenges and explore potential solutions. For the next-generation transparent conductive electrode, Al-doped zinc oxide (AZO) and silver (AZO/Ag/AZO) deposited by in-line magnetron sputtering without thermal treatment was investigated, and this transparent electrode was used as a transparent organic light-emitting diode (OLED) anode to maximize the transparency characteristics. The experiment and simulation involved adjusting the thickness of Ag and AZO and OLED structure to enhance the transmittance and device performance. The AZO/Ag/AZO with Ag of 12 nm and AZO of 32 nm thickness achieved the results of the highest figure of merit (FOM) (Φ<sub>550</sub> = 4.65 mΩ<sup>-1</sup>) and lowest roughness. The full structure of transparent OLED (TrOLED) with AZO/Ag/AZO anode and Mg:Ag cathode reached 64.84% transmittance at 550 nm, and 300 cd/m<sup>2</sup> at about 4 V. The results demonstrate the feasibility of adopting flexible substrates, such as PET, without the need for thermal treatment. This research provides valuable insights into the development of transparent and flexible electronic devices. Materials science ; OLED ; Optoelectronics ; Anode ; Transmittance ; Electrode ; Cathode ; Diode ; Figure of merit ; Sputter deposition ; Sputtering ; Nanotechnology ; Thin film ; Layer (electronics) ; Chemistry ZnO doping and properties ; Organic Light-Emitting Diodes Research ; Advanced Sensor and Energy Harvesting Materials