jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Man Guo | Nanchen Dongfang | Marcella Iannuzzi | Jeroen A. van Bokhoven | Luca Artiglia
Source: ACS Catalysis (article, 2024-06-21)
Field: Materials Science — Materials Chemistry

Structure and Reactivity of Active Oxygen Species on Silver Surfaces for Ethylene Epoxidation The epoxidation of ethylene stands as one of the most important industrial catalytic reactions, and silver-based catalysts show superior activity and selectivity. Oxygen is activated on the surface of silver during the reaction and exerts a substantial impact on product selectivity. Notably, the oxygen species residing in the topmost atomic layers profoundly influence the reactivity of a catalyst. However, their characterization under in situ reaction conditions remains a huge challenge, and specific structures have not been identified yet. In this study, we employ in situ X-ray photoelectron spectroscopy and density functional theory calculations to determine the oxygen species formed at the topmost atomic layers of a silver foil and to assign them a structure. Three different groups of oxygen species activated on silver are identified: (i) surface lattice oxygen and two oxygen species originating from associatively adsorbed dioxygen and (ii) top and (iii) subsurface oxygen. Transient in situ photoelectron spectroscopy experiments are carried out to reveal the dynamic evolution and thus reactivity of the different oxygen species under ethylene epoxidation reaction environments. The top oxygen atom from the adsorbed associated dioxygen is the most active. Meanwhile, a frequency-selective data analysis method, developed to process time-resolved data, provides insights into the evolving trends of peak intensities for different oxygen species. The versatility of this method suggests its potential application in future time-resolved characterization studies. Catalysis ; Oxygen ; Reactivity (psychology) ; X-ray photoelectron spectroscopy ; Chemistry ; Ethylene ; Selectivity ; Adsorption ; Photochemistry ; Inorganic chemistry ; Chemical engineering ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Photocatalysis Techniques
Authors: Ryan W. Clarke | Gloria Rosetto | Taylor Uekert | Julia B. Curley | Hyunjin Moon | Brandon C. Knott | J.E. McGeehan | Katrina M. Knauer
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Biomaterials

Polyhydroxyalkanoates in emerging recycling technologies for a circular materials economy This paper discusses the scale-up feasibility and industrial adoption of polyhydroxyalkanoates (PHAs), emphasizing the need to link PHA development with recycling technologies and highlighting strategies for designing PHAs for closed-loop recycling. Polyhydroxyalkanoates ; Circular economy ; Scale (ratio) ; Emerging technologies ; Closed loop ; Engineering ; Business ; Nanotechnology ; Materials science ; Ecology ; Biology ; Geography biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Additive Manufacturing and 3D Printing Technologies
Authors: Jadranka Milikić | Marjetka Savić | Aleksandra Janošević Ležaić | Biljana Šljukić | Gordana Ćirić‐Marjanović
Source: Polymers (article, 2024-03-02)
Field: Chemistry — Electrochemistry

Electrochemical Sensing of Cadmium and Lead Ions in Water by MOF-5/PANI Composites For the first time, composites of metal-organic framework MOF-5 and conjugated polymer polyaniline (PANI), (MOF-5/PANI), prepared using PANI in its conducting (emeraldine salt, ES) or nonconducting form (emeraldine base, EB) at various MOF-5 and PANI mass ratios, were evaluated as electrode materials for the electrochemical detection of cadmium (Cd<sup>2+</sup>) and lead (Pb<sup>2+</sup>) ions in aqueous solutions. Testing of individual components of composites, PANI-ES, PANI-EB, and MOF-5, was also performed for comparison. Materials are characterized by Raman spectroscopy, scanning electron microscopy (SEM) and dynamic light scattering (DLS), and their electrochemical behavior was discussed in terms of their zeta potential, structural, morphology, and textural properties. All examined composites showed high electrocatalytic activity for the oxidation of Cd and Pb to Cd<sup>2+</sup> and Pb<sup>2+</sup>, respectively. The MOF/EB-1 composite (71.0 wt.% MOF-5) gave the highest oxidation currents during both individual and simultaneous detection of two heavy metal ions. Current densities recorded with MOF/EB-1 were also higher than those of its individual components, reflecting the synergistic effect where MOF-5 offers high surface area for two heavy metals adsorption and PANI offers a network for electron transfer during metals' subsequent oxidation. Limits of detection using MOF/EB-1 electrode for Cd<sup>2+</sup> and Pb<sup>2+</sup> sensing were found to be as low as 0.077 ppm and 0.033 ppm, respectively. Moreover, the well-defined and intense peaks of Cd oxidation to Cd<sup>2+</sup> and somewhat lower peaks of Pb oxidation to Pb<sup>2+</sup> were observed at voltammograms obtained for the Danube River as a real sample with no pretreatment, which implies that herein tested MOF-5/PANI electrodes could be used as electrochemical sensors for the detection of heavy metal ions in the real water samples. Electrochemistry ; Cadmium ; Materials science ; Composite material ; Ion ; Lead (geology) ; Chemistry ; Electrode ; Metallurgy ; Physical chemistry Electrochemical Analysis and Applications ; Conducting polymers and applications ; Analytical Chemistry and Sensors
Authors: Esther Santos | K. A. L. Lima | Luiz Antônio Ribeiro
Source: Scientific Reports (article, 2024-03-14)
Field: Materials Science — Materials Chemistry

Proposing TODD-graphene as a novel porous 2D carbon allotrope designed for superior lithium-ion battery efficiency The category of 2D carbon allotropes has gained considerable interest due to its outstanding optoelectronic and mechanical characteristics, which are crucial for various device applications, including energy storage. This study uses density functional theory calculations, ab initio molecular dynamics (AIMD), and classical reactive molecular dynamics (MD) simulations to introduce TODD-Graphene, an innovative 2D planar carbon allotrope with a distinctive porous arrangement comprising 3-8-10-12 carbon rings. TODD-G exhibits intrinsic metallic properties with a low formation energy and stability in thermal and mechanical behavior. Calculations indicate a substantial theoretical capacity for adsorbing Li atoms, revealing a low average diffusion barrier of 0.83 eV. The metallic framework boasts excellent conductivity and positioning TODD-G as an active layer for superior lithium-ion battery efficiency. Charge carrier mobility calculations for electrons and holes in TODD-G surpass those of graphene. Classical reactive MD simulation results affirm its structural integrity, maintaining stability without bond reconstructions at 2200 K. Graphene ; Materials science ; Lithium (medication) ; Molecular dynamics ; Battery (electricity) ; Carbon fibers ; Density functional theory ; Chemical physics ; Lithium-ion battery ; Ion ; Nanotechnology ; Electron mobility ; Structural stability ; Computational chemistry ; Chemistry ; Optoelectronics ; Thermodynamics ; Composite material ; Composite number Graphene research and applications ; Advancements in Battery Materials ; 2D Materials and Applications
Authors: Ye‐Heng Song | M. U. Muzaffar | Qi Wang | Yunhui Wang | Yu Jia | Ping Cui | Weifeng Zhang | Xuesen Wang | Zhenyu Zhang
Source: Nature Communications (article, 2024-02-07)
Field: Materials Science — Materials Chemistry

Realization of large-area ultraflat chiral blue phosphorene Blue phosphorene (BlueP), a theoretically proposed phosphorous allotrope with buckled honeycomb lattice, has attracted considerable interest due to its intriguing properties. Introducing chirality into BlueP can further enrich its physical and chemical properties, expanding its potential for applications. However, the synthesis of chiral BlueP remains elusive. Here, we demonstrate the growth of large-area BlueP films on Cu(111), with lateral size limited by the wafer dimensions. Importantly, we discovered that the BlueP is characterized by an ultraflat honeycomb lattice, rather than the prevailing buckled structure, and develops highly ordered spatial chirality plausibly resulting from the rotational stacking with the substrate and interface strain release, as further confirmed by the geometric phase analysis. Moreover, spectroscopic measurements reveal its intrinsic metallic nature and different characteristic quantum oscillations in the image-potential states, which can be exploited for a range of potential applications including polarization optics, spintronics, and chiral catalysis. Phosphorene ; Stacking ; Chirality (physics) ; Lattice (music) ; Materials science ; Spintronics ; Nanotechnology ; Polarization (electrochemistry) ; Chemical physics ; Condensed matter physics ; Graphene ; Physics ; Chemistry ; Symmetry breaking ; Chiral symmetry breaking ; Quantum mechanics ; Physical chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research
Authors: Abir Boublia | Zahir Guezzout | Nacerddine Haddaoui | Michaël Badawi | Imane Lakikza | Ilyas Belkhettab | Ouahiba Moumeni | Saoussen Imene Aouni | Manawwer Alam | Yacine Benguerba
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Comprehensive investigation of multifunctional polyaniline/reduced graphene oxide nanocomposites synthesized from deep eutectic solvents: experimental, RSM, ANN and computational studies This work reports a comprehensive investigation into the synthesis, modeling, and characterization of multifunctional polyaniline/reduced graphene oxide (PANI/rGO) nanocomposites, with a focus on their synthesis using deep eutectic solvents (DES). Polyaniline ; Graphene ; Eutectic system ; Materials science ; Nanocomposite ; Oxide ; Nanotechnology ; Deep eutectic solvent ; Characterization (materials science) ; Chemical engineering ; Composite material ; Polymer ; Microstructure ; Metallurgy ; Engineering Conducting polymers and applications ; Advanced Battery Materials and Technologies ; Supercapacitor Materials and Fabrication
Authors: Jesús Manuel Jáquez-Muñoz | Citlalli Gaona-Tiburcio | Ce Tochtli Méndez-Ramírez | Martha Guadalupe Carrera-Rámirez | Miguel Ángel Baltazar-Zamora | Griselda Santiago-Hurtado | María Lara-Banda | Francisco Estupiñán-López | Demetrio Nieves-Mendoza | Facundo Almeraya-Calderón
Source: Coatings (article, 2024-06-28)
Field: Materials Science — Materials Chemistry

Corrosion of Anodized Titanium Alloys Ti and Ti alloys are employed in demanding industries such as aerospace, automotive, biomedical, aeronautic, structural, naval, and chemical, thanks to their resistance to corrosion due to the formation of the TiO2 film on the surface. Diverse research has established that different corrosive media could attack the oxide layer. One way to generate a stable, compact, and continuous oxide film is through anodizing treatment. The efficiency of anodization depends on diverse factors such as the microstructure, chemical composition of alloys, pH of electrolyte, time, and temperature of anodizing. This review aims to examine the corrosion resistance of the anodized layer on Ti and Ti alloys, with different parameters. The discussion is centered on the influence of the different parameters and alloy properties in the effectivity of anodizing when they are characterized by electrochemical techniques while studying the behavior of oxide. Anodizing ; Corrosion ; Materials science ; Metallurgy ; Oxide ; Microstructure ; Layer (electronics) ; Titanium ; Titanium alloy ; Alloy ; Electrolyte ; Electrochemistry ; Titanium oxide ; Composite material ; Chemical engineering ; Aluminium ; Electrode ; Chemistry ; Engineering Corrosion Behavior and Inhibition ; Anodic Oxide Films and Nanostructures ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Leon Bernet Shano | S. Karthikeyan | L. John Kennedy | Shanmugavel Chinnathambi | Ganesh N. Pandian
Source: Frontiers in Bioengineering and Biotechnology (article, 2024-06-13)
Field: Chemistry — Inorganic Chemistry

MOFs for next-generation cancer therapeutics through a biophysical approach—a review Metal-organic frameworks (MOFs) have emerged as promising nanocarriers for cancer treatment due to their unique properties. Featuring high porosity, extensive surface area, chemical stability, and good biocompatibility, MOFs are ideal for efficient drug delivery, targeted therapy, and controlled release. They can be designed to target specific cellular organelles to disrupt metabolic processes in cancer cells. Additionally, functionalization with enzymes mimics their catalytic activity, enhancing photodynamic therapy and overcoming apoptosis resistance in cancer cells. The controllable and regular structure of MOFs, along with their tumor microenvironment responsiveness, make them promising nanocarriers for anticancer drugs. These carriers can effectively deliver a wide range of drugs with improved bioavailability, controlled release rate, and targeted delivery efficiency compared to alternatives. In this article, we review both experimental and computational studies focusing on the interaction between MOFs and drug, explicating the release mechanisms and stability in physiological conditions. Notably, we explore the relationship between MOF structure and its ability to damage cancer cells, elucidating why MOFs are excellent candidates for bio-applicability. By understanding the problem and exploring potential solutions, this review provides insights into the future directions for harnessing the full potential of MOFs, ultimately leading to improved therapeutic outcomes in cancer treatment. Nanocarriers ; Nanotechnology ; Drug delivery ; Cancer therapy ; Biocompatibility ; Cancer ; Cancer cell ; Targeted drug delivery ; Nanomedicine ; Materials science ; Medicine ; Nanoparticle Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Nanoparticle-Based Drug Delivery
Authors: Beatriz Torres‐Herrero | Ilaria Armenia | Cecilia Ortiz | Jesús M. de la Fuente | Lorena Betancor | Valeria Grazú
Source: Journal of Controlled Release (review, 2024-06-29)
Field: Materials Science — Materials Chemistry

Opportunities for nanomaterials in enzyme therapy In recent years, enzyme therapy strategies have rapidly evolved to catalyze essential biochemical reactions with therapeutic potential. These approaches hold particular promise in addressing rare genetic disorders, cancer treatment, neurodegenerative conditions, wound healing, inflammation management, and infectious disease control, among others. There are several primary reasons for the utilization of enzymes as therapeutics: their substrate specificity, their biological compatibility, and their ability to generate a high number of product molecules per enzyme unit. These features have encouraged their application in enzyme replacement therapy where the enzyme serves as the therapeutic agent to rectify abnormal metabolic and physiological processes, enzyme prodrug therapy where the enzyme initiates a clinical effect by activating prodrugs, and enzyme dynamic or starving therapy where the enzyme acts upon host substrate molecules. Currently, there are >20 commercialized products based on therapeutic enzymes, but approval rates are considerably lower than other biologicals. This has stimulated nanobiotechnology in the last years to develop nanoparticle-based solutions that integrate therapeutic enzymes. This approach aims to enhance stability, prevent rapid clearance, reduce immunogenicity, and even enable spatio-temporal activation of the therapeutic catalyst. This comprehensive review delves into emerging trends in the application of therapeutic enzymes, with a particular emphasis on the synergistic opportunities presented by incorporating enzymes into nanomaterials. Such integration holds the promise of enhancing existing therapies or even paving the way for innovative nanotherapeutic approaches. Prodrug ; Enzyme ; Nanobiotechnology ; Adept ; Medicine ; Pharmacology ; Chemistry ; Nanotechnology ; Biochemistry ; Materials science ; Nanoparticle Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Nanoparticle-Based Drug Delivery
Authors: Yanan Xiao | He Li | Tianyi Gu | Xiaoteng Jia | Shixiang Sun | Yong Liu | Bin Wang | He Tian | Peng Sun | Fangmeng Liu | Geyu Lu
Source: Nano-Micro Letters (article, 2024-12-29)
Field: Materials Science — Materials Chemistry

Ti3C2Tx Composite Aerogels Enable Pressure Sensors for Dialect Speech Recognition Assisted by Deep Learning Wearable pressure sensors capable of adhering comfortably to the skin hold great promise in sound detection. However, current intelligent speech assistants based on pressure sensors can only recognize standard languages, which hampers effective communication for non-standard language people. Here, we prepare an ultralight Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene/chitosan/polyvinylidene difluoride composite aerogel with a detection range of 6.25 Pa-1200 kPa, rapid response/recovery time, and low hysteresis (13.69%). The wearable aerogel pressure sensor can detect speech information through the throat muscle vibrations without any interference, allowing for accurate recognition of six dialects (96.2% accuracy) and seven different words (96.6% accuracy) with the assistance of convolutional neural networks. This work represents a significant step forward in silent speech recognition for human-machine interaction and physiological signal monitoring. Composite number ; Materials science ; Computer science ; Speech recognition ; Composite material MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Advanced Thermoelectric Materials and Devices
Authors: Mina Rezghi Rami | Shayan Forouzandehdel | Farhad Aalizadeh
Source: Heliyon (review, 2024-09-01)
Field: Materials Science — Materials Chemistry

Enhancing biodegradable smart food packaging: Fungal-synthesized nanoparticles for stabilizing biopolymers The increasing global concern over environmental plastic waste has propelled the progress of biodegradable supplies for food packaging. Biopolymer-based packaging is undergoing modifications to enhance its mechanical properties, aligning with the requirements of smart food packaging. Polymer nanocomposites, incorporating reinforcements such as fibers, platelets, and nanoparticles, demonstrate significantly improved mechanical, thermal, optical, and physicochemical characteristics. Fungi, in particular, have garnered significant interest for producing metallic nanoparticles, offering advantages such as easy scaling up, streamlined downstream handling, economic feasibility, and a large surface area. This review provides an overview of nano-additives utilized in biopackaging, followed by an exploration of the recent advancements in using microbial-resistant metal nanoparticles for food packaging. The mycofabrication process, involving fungi in the extracellular or intracellular synthesis of metal nanoparticles, is introduced. Fungal functionalized nanostructures represent a promising avenue for application across various stages of food processing, packaging, and safety. The integration of fungal-derived nanostructures into food packaging materials presents a sustainable and effective approach to combatting microbial contamination." By harnessing fungal biomass, this research contributes to the development of economical and environmentally friendly methods for enhancing food packaging functionality. The findings underscore the promising role of fungal-based nanotechnologies in advancing the field of active food packaging, addressing both safety and sustainability concerns. The study concludes with an investigation into potential fungal isolates for nanoparticle biosynthesis, highlighting their relevance and potential in advancing sustainable and efficient packaging solutions. Food packaging ; Nanoparticle ; Biopolymer ; Materials science ; Biodegradable polymer ; Polymer science ; Food science ; Biodegradation ; Nanotechnology ; Chemistry ; Chemical engineering ; Polymer ; Organic chemistry ; Engineering ; Composite material Nanoparticles: synthesis and applications ; Microplastics and Plastic Pollution ; Nanocomposite Films for Food Packaging
Authors: Shida Chuai | Xijing Zhu | Linzheng Ye | Yao Liu | Zexiao Wang | Fei Li
Source: Ultrasonics Sonochemistry (article, 2024-06-15)
Field: Materials Science — Materials Chemistry

Study on the mechanism of ultrasonic cavitation effect on the surface properties enhancement of TC17 titanium alloy In industrial production and scientific research, ultrasonic cavitation technology, with its outstanding physical and chemical processing capabilities, has been widely applied in fields such as material surface modification, chemical synthesis, and biotechnology, becoming a focal point of research and application. This article delves into the effects of different ultrasonic frequencies on cavitation outcomes through the combined use of numerical simulation, fluorescence analysis, and high-speed photography, specifically analyzing the quantitative improvement in the mechanical properties of TC17 titanium alloy under ultrasonic cavitation at frequencies of 20 kHz, 30 kHz, and 40 kHz. The study found that at an ultrasonic frequency of 20 kHz, the maximum expansion radius of cavitation bubbles can reach 51.4 μm, 8.6 times their initial radius. Correspondingly, fluorescence intensity and peak area also increased to 402.8 and 28104, significantly above the baseline level. Moreover, after modification by ultrasonic cavitation, the original machining marks on the surface of TC17 titanium alloy became fainter, with the emergence of new, uniformly distributed microfeatures. The microhardness of the material increased from 373.7 Hv to 383.84 Hv, 396.62 Hv, and 414.06 Hv, with a maximum improvement of 10.8 %. At the same time, surface height difference and roughness significantly decreased (to 3.168 μm and 0.61 μm respectively), with reductions reaching 45.1 % and 42.4 %, indicating a significant improvement in material surface quality. Notably, there is a negative correlation between the improvement of mechanical properties and ultrasonic frequency, suggesting that the improvement effects decrease as ultrasonic frequency increases. This research not only reveals the quantitative relationship between ultrasonic cavitation frequency and material surface modification effects but also provides a solid scientific basis and practical guidance for the application of ultrasonic cavitation technology in surface engineering, signifying the technology's potential for broad application in the future. Cavitation ; Materials science ; Titanium alloy ; Ultrasonic sensor ; Sonochemistry ; Metallurgy ; Alloy ; Mechanism (biology) ; Titanium ; Composite material ; Chemistry ; Mechanics ; Acoustics Ultrasound and Cavitation Phenomena ; Bone Tissue Engineering Materials ; Titanium Alloys Microstructure and Properties