jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Farag E.S. Mosa | Sara AlRawashdeh | Ayman O.S. El‐Kadi | Khaled Barakat
Source: Journal of Chemical Information and Modeling (article, 2024-03-08)
Field: Chemistry — Spectroscopy

Investigating the Aryl Hydrocarbon Receptor Agonist/Antagonist Conformational Switch Using Well-Tempered Metadynamics Simulations The aryl hydrocarbon receptor (AhR) is a ligand-dependent transcription factor that mediates biological signals to control various complicated cellular functions. It plays a crucial role in environmental sensing and xenobiotic metabolism. Dysregulation of AhR is associated with health concerns, including cancer and immune system disorders. Upon binding to AhR ligands, AhR, along with heat shock protein 90 and other partner proteins undergoes a transformation in the nucleus, heterodimerizes with the aryl hydrocarbon receptor nuclear translocator (ARNT), and mediates numerous biological functions by inducing the transcription of various AhR-responsive genes. In this manuscript, the 3-dimensional structure of the entire human AhR is obtained using an artificial intelligence tool, and molecular dynamics (MD) simulations are performed to study different structural conformations. These conformations provide insights into the protein's function and movement in response to ligand binding. Understanding the dynamic behavior of AhR will contribute to the development of targeted therapies for associated health conditions. Therefore, we employ well-tempered metadynamics (WTE-metaD) simulations to explore the conformational landscape of AhR and obtain a better understanding of its functional behavior. Our computational results are in excellent agreement with previous experimental findings, revealing the closed and open states of helix α1 in the basic helix-loop-helix (bHLH domain) in the cytoplasm at the atomic level. We also predict the inactive form of AhR and identify Arginine 42 as a key residue that regulates switching between closed and open conformations in existing AhR modulators. Aryl hydrocarbon receptor nuclear translocator ; Aryl hydrocarbon receptor ; Metadynamics ; Basic helix-loop-helix ; Transcription factor ; Chemistry ; Biophysics ; Receptor ; Agonist ; Molecular dynamics ; Cell biology ; Biochemistry ; Biology ; DNA-binding protein ; Gene ; Computational chemistry Mass Spectrometry Techniques and Applications ; Toxic Organic Pollutants Impact ; Microbial bioremediation and biosurfactants
Authors: Annisa Istiqomah | Ozi Adi Saputra | Maulidan Firdaus | Triana Kusumaningsih
Source: Journal of Biosystems Engineering (review, 2024-12-01)
Field: Materials Science — Biomaterials

Response Surface Methodology as an Excellent Tool for Optimizing Sustainable Food Packaging: A Review Response surface methodology ; Sustainability ; Environmentally friendly ; Quality (philosophy) ; Biochemical engineering ; Risk analysis (engineering) ; Sustainable development ; Computer science ; Process engineering ; Manufacturing engineering ; Business ; Engineering Nanocomposite Films for Food Packaging
Authors: Myoungjin Park | Tae‐Ho Kim | Shinae Jun | Changhee Lee
Source: Information Display (article, 2024-05-01)
Field: Materials Science — Materials Chemistry

QD Light‐Emitting Diodes: An Overview and Their Impact on the Display Landscape Abstract Recent breakthroughs in quantum dot (QD) technology are revolutionizing the display industry, and self‐emissive QD‐LED displays promise vivid colors, enhanced efficiency, and excellent visual experiences. Light-emitting diode ; Diode ; Optoelectronics ; Light pollution ; Environmental science ; Computer graphics (images) ; Computer science ; Materials science ; Physics ; Optics Quantum Dots Synthesis And Properties ; Semiconductor Quantum Structures and Devices ; Chalcogenide Semiconductor Thin Films
Authors: SD Sawant | T. V. Manolikar | Muhammad Babar | Sachin S. Sakate | Satish K. Pardeshi | Rohidas M. Jagtap
Source: Discover Chemistry. (article, 2024-07-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Oxalate and adipate mediated fabrication of CuO nanocrystallites for their electrochemical and supercapacitance studies Abstract Cupric oxide (CuO) has been comprehensively studied in the field of electrochemistry due to its high Tc -Superconducting property. The present work focus on two different CuO materials i.e. CuO-1 and CuO-2 nanocrystallites which are successfully synthesized from their oxalate and adipate precursors respectively. The calcination temperature for the synthesis of CuO from their precursors is ascertained by TGA analysis of the dicarboxylates. Both the CuO materials are thoroughly characterized by SEM–EDS, XRD, IR and XPS spectroscopic techniques. As a candidate for supercapacitor electrode material, CuO-1/C and CuO-2/C showed a specific capacitance of 4.15 F/g and 22.24 F/g using cyclic voltammetry, 10.4 F/g and 46.6 F/g using GCD curves respectively at a current density of 1 A/g. Also, the CuO-1/C and CuO-2/C showed a specific energy density (Es) 1.59 Wh kg −1 and 0.36 Wh kg −1 at a specific power density (Ps) of 0.02 kW kg −1 and 0.025 kW kg −1 respectively. Moreover, the CuO-2/C exhibits ≈ 96.1% coulombic efficiency following 1000 cycles, whereas, CuO-1/C lags in coulombic efficiency with only 51.8%. As a better candidate, CuO-2/C exhibited excellent rate capability with an outstanding cycling stability of 93.7% retention after 1,000 cycles. The factors contributing to the significant specific capacitance of CuO-2/C along with better stability and reproducibility are its low electrolyte resistance R s (2.47Ω) and charge transfer resistance R ct (1.01 Ω). Adipate ; Oxalate ; Electrochemistry ; Fabrication ; Materials science ; Nanotechnology ; Chemistry ; Chemical engineering ; Inorganic chemistry ; Electrode ; Polymer chemistry ; Engineering ; Medicine Supercapacitor Materials and Fabrication ; Copper-based nanomaterials and applications ; ZnO doping and properties
Authors: Arumugam Vignesh | Zhe Wang | Yan Liu | Zhuofeng Ke
Source: ChemCatChem (article, 2024-07-02)
Field: Chemistry — Inorganic Chemistry

Alkoxide Trap in Transition‐Metal‐Catalyzed Dehydrogenative Coupling and Borrowing Hydrogen Reactions Abstract Dehydrogenative coupling (DC) and borrowing hydrogen(ation) (BH) reactions are crucial in modern organic synthesis, offering efficient and sustainable ways to create valuable compounds. However, they often face a significant challenge: the alkoxide trap. This Concept explores the alkoxide trap in DC and BH reactions, starting with the basic mechanisms and the role of alkoxide intermediates. It then examines how the alkoxide trap leads to catalyst deactivation and reduced selectivity, influenced by thermodynamic and kinetic factors. To address this, we review recent advances in catalyst design, ligand engineering, and optimized reaction conditions, along with the use of in‐situ spectroscopy and computational modelling, to better understand the underlying processes and guide rational catalyst development. Furthermore, this Concept highlights the broad applicability of DC, and BH reactions across various substrates, underscoring the urgency of addressing the alkoxide trap issue to unlock their full synthetic potential. Alkoxide ; Catalysis ; Transition metal ; Hydrogen ; Chemistry ; Coupling (piping) ; Trap (plumbing) ; Metal ; Photochemistry ; Materials science ; Organic chemistry ; Metallurgy ; Physics Asymmetric Hydrogenation and Catalysis ; Carbon dioxide utilization in catalysis ; Chemical Synthesis and Reactions
Authors: Hamed Pourkheirollah | Remuel Isaac M. Vitto | Aleksandrs Voļperts | Steffen Thrane Vindt | Līga Grīnberga | Gints Kučinskis | Jari Keskinen | Matti Mäntysalo
Source: Carbon Trends (article, 2024-12-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancing specific capacitance and energy density in printed supercapacitors: The role of activated wood carbon and electrolyte dynamics • AWC significantly improves printed SC performance. • Increased surface area and pore volume enhance ion storage and mobility. • AWC is more compatible with KxHyPO4 electrolytes than NaCl. • Pseudocapacitive effects contribute to AWC's improved performance. • Biomass-derived carbon materials support sustainable energy. • Optimizing electrode and electrolyte configurations is crucial. • Buffer capacity of electrolytes affects SC stability and performance. • Future efforts will focus on enhancing processing techniques. This study investigates Activated Wood Carbon (AWC) as an electrode material for advancing printed supercapacitors (SCs). AWC, derived from biomass, offers a sustainable alternative to conventional activated carbons. The research highlights the interplay between AWC's structural properties and electrolyte compatibility, addressing challenges in energy storage technologies. Comprehensive analyses, including sorptometry, Raman spectroscopy, X-ray diffraction (XRD), and electrochemical assessments, reveal that AWC's graphitization and structural ordering significantly influence its performance. Printed SCs fabricated with AWC demonstrate superior performance compared to those using benchmark Kuraray YP-80F activated carbon, achieving up to 93% and 90% higher specific capacitance and energy density at 1.0 V and 1.2 V, respectively. The enhanced performance is attributed to AWC's increased surface area and pore volume, which provide abundant ion storage sites and improve ion mobility. Furthermore, the porous structure of AWC facilitates better compatibility with K x H y PO 4 electrolytes compared to NaCl, with pseudocapacitive effects also contributing to the improved energy storage behavior. This work underscores the potential of biomass-derived carbon materials in creating high-performance, sustainable SCs. Future efforts will focus on optimizing electrode and electrolyte configurations to further enhance device performance, supporting the transition toward renewable energy solutions. Supercapacitor ; Electrolyte ; Capacitance ; Materials science ; Carbon fibers ; Energy density ; Activated carbon ; Chemical engineering ; Composite material ; Nanotechnology ; Chemistry ; Electrode ; Engineering physics ; Physics ; Engineering ; Organic chemistry Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Electrospun Nanofibers in Biomedical Applications
Authors: Raheel Abbas | Ubaid Ur Rehman | Ahmed Bilal | Numrah Sultan | Uzma Ghazanfar | Tahir Ali | M. Nadeem
Source: Heliyon (article, 2024-04-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

3D printed lightweight honeycomb vent structures with subsequent coating of silver nanowires for efficient electromagnetic interference (EMI) shielding In light of the rapid advancements within the electronic industry, the urgent need for the development and implementation of advanced electromagnetic interference (EMI) shielding materials has become paramount. Herein a novel approach is presented for developing of lightweight honeycomb structures using 3D printing technology, combined with subsequent conductive spray coating, containing Silver Nanowires (AgNWs), to achieve effective EMI shielding as well as air vent functionality for thermal cooling. Using polyol method, AgNWs were synthesized having high aspect ratio and crystallinity for to be used as conductive coating on 3D printed structures. The EMI shielding results in X-band demonstrated that the developed structures exhibit promising EMI shielding properties, up to 35 dB attenuation with 2 mm honeycomb cell size, making them suitable for applications requiring EMI protection along with air venting. More importantly in all samples major contribution of the shielding efficiency comes from the absorption of the EM waves (up to 75 %) inside the structures which is helpful to reduce reflected EM noise. Effort was to effectively addresses the inherent limitations of conventional processing technology, by using additive manufacturing and material science to create structures for EMI shielding applications, bridging the gap between existing materials and desired components. Electromagnetic shielding ; EMI ; Materials science ; Electromagnetic interference ; Coating ; Attenuation ; Honeycomb structure ; Composite material ; Optoelectronics ; Nanotechnology ; Electrical engineering ; Optics ; Engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies
Authors: Zhou Shen | P. Lourdu Xavier | Richard Bean | Johan Bielecki | Martin Bergemann | Benedikt J. Daurer | Tomas Ekeberg | Armando D. Estillore | Hans Fangohr | Klaus Giewekemeyer | M. Karnevskiy | Richard A. Kirian | Henry Kirkwood | Yoonhee Kim | Jayanath Koliyadu | Holger Lange | Romain Letrun | Jannik Lübke | Abhishek Mall | Thomas Michelat | Andrew J. Morgan | Nils Roth | Amit Samanta | Tokushi Sato | Marcin Sikorski | Florian Schulz | Patrik Vagovič | Tamme Wollweber | Lena Worbs | Filipe R. N. C. Maia | Daniel A. Horke | Jochen Küpper | Adrian P. Mancuso⋈ | Henry N. Chapman | Kartik Ayyer | N. Duane Loh
Source: ACS Nano (article, 2024-05-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Resolving Nonequilibrium Shape Variations among Millions of Gold Nanoparticles Nanoparticles, exhibiting functionally relevant structural heterogeneity, are at the forefront of cutting-edge research. Now, high-throughput single-particle imaging (SPI) with X-ray free-electron lasers (XFELs) creates opportunities for recovering the shape distributions of millions of particles that exhibit functionally relevant structural heterogeneity. To realize this potential, three challenges have to be overcome: (1) simultaneous parametrization of structural variability in real and reciprocal spaces; (2) efficiently inferring the latent parameters of each SPI measurement; (3) scaling up comparisons between 10<sup>5</sup> structural models and 10<sup>6</sup> XFEL-SPI measurements. Here, we describe how we overcame these three challenges to resolve the nonequilibrium shape distributions within millions of gold nanoparticles imaged at the European XFEL. These shape distributions allowed us to quantify the degree of asymmetry in these particles, discover a relatively stable "shape envelope" among nanoparticles, discern finite-size effects related to shape-controlling surfactants, and extrapolate nanoparticles' shapes to their idealized thermodynamic limit. Ultimately, these demonstrations show that XFEL SPI can help transform nanoparticle shape characterization from anecdotally interesting to statistically meaningful. Non-equilibrium thermodynamics ; Nanoparticle ; Materials science ; Nanotechnology ; Colloidal gold ; Chemical physics ; Statistical physics ; Physics ; Thermodynamics Gold and Silver Nanoparticles Synthesis and Applications ; nanoparticles nucleation surface interactions ; Nanocluster Synthesis and Applications
Authors: Jesús López‐Sánchez | Adolfo del Campo | Adrián Quesada | Alejandro Rivelles | M. Abuín | Raquel Sainz | Eugenia Sebastiani-Tofano | Juan Rubio‐Zuazo | Diego A. Ochoa | J.F. Fernández | José E. García | Fernando Rubio‐Marcos
Source: ACS Applied Materials & Interfaces (article, 2024-04-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Concomitant Light-Reversible Magnetic Response in Multiferroic Oxide Heterostructures for Multiphysics Applications The concept of multiphysics, where materials respond to diverse external stimuli, such as magnetic fields, electric fields, light irradiation, stress, heat, and chemical reactions, plays a fundamental role in the development of innovative devices. Nanomanufacturing, especially in low-dimensional systems, enhances the synergistic interactions taking place on the nanoscale. Light-matter interaction, rather than electric fields, holds great promise for achieving low-power, wireless control over magnetism, solving two major technological problems: the feasibility of electrical contacts at smaller scales and the undesired heating of the devices. Here, we shed light on the remarkable reversible modulation of magnetism using visible light in epitaxial Fe<sub>3</sub>O<sub>4</sub>/BaTiO<sub>3</sub> heterostructure. This achievement is underpinned by the convergence of two distinct mechanisms. First, the magnetoelastic effect, triggered by ferroelectric domain switching, induces a proportional change in coercivity and remanence upon laser illumination. Second, light-matter interaction induces charged ferroelectric domain walls' electrostatic decompensations, acting intimately on the magnetization of the epitaxial Fe<sub>3</sub>O<sub>4</sub> film by magnetoelectric coupling. Crucially, our experimental results vividly illustrate the capability to manipulate magnetic properties using visible light. This concomitant mechanism provides a promising avenue for low-intensity visible-light manipulation of magnetism, offering potential applications in multiferroic devices. Materials science ; Multiphysics ; Multiferroics ; Heterojunction ; Oxide ; Concomitant ; Optoelectronics ; Nanotechnology ; Ferroelectricity ; Metallurgy ; Finite element method ; Internal medicine ; Medicine Multiferroics and related materials ; Magnetic and transport properties of perovskites and related materials ; Ferroelectric and Piezoelectric Materials
Authors: Zhengchen Xiang | Liangtao Yang | Bin Yu | Qi Zeng | Tao Huang | Shuo Shi | Hao Yu | Yi Zhang | Jinglong Wu | Meifang Zhu
Source: Journal of Materials Chemistry B (review, 2024-11-11)
Field: Materials Science — Polymers and Plastics

Recent advances in polymer-based thin-film electrodes for ECoG applications Electrocorticography (ECoG) has garnered widespread attention owing to its superior signal resolution compared to conventional electroencephalogram (EEG). While ECoG signal acquisition entails invasiveness, the invasive rigid electrode used inevitably inflicts damage on brain tissue. Polymer electrodes that combine conductivity and transparency have garnered great interest because they not only facilitate high-quality signal acquisition but also provide additional insights while preserving the health of the brain, positioning them as the future frontier in the brain-computer interface (BCI). This review summarizes the multifaceted functions of polymers in ECoG thin-film electrodes for the BCI. We present the abilities of sensitive and structural polymers focusing on impedance reduction, signal quality improvement, good flexibility, and transparency. Typically, two sensitive polymers and four structural polymers are analyzed in detail in terms of ECoG electrode properties. Moreover, the underlying mechanism of polymer-based electrodes in signal quality enhancement is revealed. Finally, the remaining challenges and perspectives are discussed. Materials science ; Electrode ; Polymer ; Nanotechnology ; Thin film ; Polymer science ; Composite material ; Physics Conducting polymers and applications ; Neuroscience and Neural Engineering ; Advanced Sensor and Energy Harvesting Materials
Authors: Yu‐Wen Hung | Mai-Phuong La | Yi-Quan Lin | Chih Chen
Source: Materials (article, 2024-11-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of Ag, Sn, and SiCN Surface Coating Layers on the Reliability of Nanotwinned Cu Redistribution Lines Under Temperature Cycling Tests Nanotwinned Cu (NT-Cu) is a promising candidate for Cu redistribution lines (RDLs). However, oxidation in NT-Cu lines is of concern because it increases electrical resistance and endangers the reliabilities of semiconductor devices such as temperature cycling tests (TCTs). In order to enhance the reliabilities, the passivation of NT-Cu lines is needed. In this study, immersion Ag/Sn and plasma-enhanced chemical vapor deposition (PECVD) SiCN were used to passivate the surfaces of NT-Cu RDLs at low operating temperatures (60 °C for immersion and 150 °C for PECVD). We found that Ag- and SiCN-capped NT-Cu lines showed negligible changes in microstructures and resistance after TCTs. As for Sn-coated NT-Cu lines, the resistance remained stable after 250 cycles of TCTs, with low oxygen signals detected. These three coating layers can block oxygen and moisture, effectively preventing oxidation and maintaining the resistance of NT-Cu RDLs during the TCT. The findings demonstrate the effectiveness of Ag, Sn, and SiCN coatings in enhancing reliability, providing options for passivation layers of NT-Cu RDLs. Passivation ; Materials science ; Plasma-enhanced chemical vapor deposition ; Coating ; Temperature cycling ; Redistribution (election) ; Microstructure ; Contact resistance ; Analytical Chemistry (journal) ; Metallurgy ; Composite material ; Silicon ; Chemistry Copper Interconnects and Reliability ; Semiconductor materials and devices ; Electrodeposition and Electroless Coatings
Authors: Manasa R. Shankar | A. N. Prabhu | Anuradha M. Ashok | Nithya Davis | Bhuvanesh Srinivasan | Vikash Mishra
Source: Journal of Materials Science (article, 2024-07-01)
Field: Materials Science — Materials Chemistry

Role of Bi/Te co-dopants on the thermoelectric properties of SnSe polycrystals: an experimental and theoretical investigation Abstract A sustainable solution to the energy crisis may be found in thermoelectric materials and generators, capable of transforming thermal energy into electrical energy or vice versa. SnSe is one of the emerging thermoelectric materials with distinctive properties. The main advantages of this compound are earth-abundant, inexpensive, non-toxic and it is also known for its high thermoelectric performance. Here we prepared Bi/Te co-doped SnSe polycrystals; whereas, Bi and Te are added with different compositions such as ( x = 0.0,0.02,0.04,0.06 and y = 0.03) in (Sn 1-x Bi x Se 1-Y Te Y ) matrix by using the solid-state reaction method. XRD data confirms the samples belong to the orthorhombic crystal system with the Pnma space group. DFT calculations were used to see structural stability and electronic properties for pure and doped SnSe samples. Temperature-dependent semiconducting behavior of the samples has been demonstrated by electrical resistivity. The Seebeck coefficient, correlated with carrier concentration and mobility, validates the p -type behavior for the pristine samples and the n -type behavior for co-doped samples. The dominant behavior of phonon scattering has been demonstrated by thermal conductivity analysis. After co-doping there is decrement in total thermal conductivity was observed which 1.3 times lower than SnSe. A theoretical calculation was used to validate experimental results to estimate electrical properties, Seebeck coefficient, specific heat capacity, thermal conductivity, and power factor using Quantum espresso code with Boltzmann transport Equation. 4% Bi-doped sample displayed a significant increment in electrical conductivity and an enhanced Seebeck coefficient, which led to the power factor enhancement of approximately 2.0 times in contrast to the pristine sample and enhanced ZT of about 0.055 which is 3.43 times higher than the pristine SnSe. Graphical abstract Materials science ; Thermoelectric effect ; Dopant ; Electroceramics ; Thermoelectric materials ; Mineralogy ; Engineering physics ; Doping ; Condensed matter physics ; Thermodynamics ; Composite material ; Fabrication ; Thermal conductivity ; Optoelectronics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Phase-change materials and chalcogenides
Authors: P. William | N Yogeesh | R. Chetana | T. N. Vasanthakumar | Ved Prakash Verma
Source: Journal of Nano- and Electronic Physics (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Artificial Intelligence Analysis of Protein Compositions on Engineered Nanomaterials Journal of Nano- and Electronic Physics. Scientific journal. ISSN: 2077-6772. Journal abbreviation: J. Nano- Electron. Phys. No page charges. All articles are freely available on-line. Issued 4 times per year. Publisher: Sumy State University. (Sumy, Ukraine) Nanomaterials ; Nanotechnology ; Materials science Advanced Proteomics Techniques and Applications ; Machine Learning in Materials Science ; Genetics, Bioinformatics, and Biomedical Research