jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Juanna Ren | Wenhao Dong | Ethan Burcar | Ashley DeMerle | Zhe Wang | Hua Hou
Source: Advanced Composites and Hybrid Materials (article, 2024-12-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetic magnetite/epoxy nanocomposites with polyaniline as coupling agent: preparation, characterization, and property Polyaniline ; Materials science ; Epoxy ; Nanocomposite ; Magnetite ; Composite material ; Polyaniline nanofibers ; Thermal stability ; In situ polymerization ; Polymerization ; Chemical engineering ; Polymer ; Metallurgy Electromagnetic wave absorption materials ; Advanced Sensor and Energy Harvesting Materials ; Dielectric materials and actuators
Authors: Milanta Tom | Sabu Thomas | Bastien Seantier | Yves Grohens | Mohamed Pulikaparambil Kochaidrew | Subramanian Ramakrishnan | Tapas Ranjan Mohanty | Henri Vahabi | Hanna J. Maria | Jibin Keloth Paduvilan | Martin George Thomas
Source: eXPRESS Polymer Letters (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Role of nanocellulose geometric structures on the properties of green natural rubber composites International audience Nanocellulose ; Materials science ; Composite material ; Natural rubber ; Polymer science ; Cellulose ; Chemical engineering ; Engineering Polymer Nanocomposites and Properties ; Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies
Authors: Dharneedar Ravichandran | Anna Dmochowska | Barath Sundaravadivelan | Varunkumar Thippanna | Emile Motta de Castro | Dhanush Patil | Arunachalam Ramanathan | Yuxiang Zhu | M. Taylor Sobczak | Amir Asadi | Jorge Peixinho | Guillaume Miquelard‐Garnier | Kenan Song
Source: Journal of Materials Chemistry A (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

3D printing carbon–carbon composites with multilayered architecture for enhanced multifunctional properties Carbon–carbon (C–C) composites are highly sought-after in aviation, automotive, and defense sectors due to their outstanding thermal &amp; thermo-mechanical properties even surpassing those of alloys and other composites for exterme operations. Composite material ; Reinforced carbon–carbon ; Materials science ; Carbon fibers ; Automotive industry ; Thermal ; Composite number ; Engineering ; Aerospace engineering Thermal properties of materials ; Additive Manufacturing and 3D Printing Technologies ; Advanced ceramic materials synthesis
Authors: Antonella Macagnano | Fabricio N. Molinari | Paolo Papa | Tiziana Mancini | S. Lupi | Annalisa D’Arco | Anna Rita Taddei | Simone Serrecchia | Fabrizio De Cesare
Source: Nanomaterials (article, 2024-06-29)
Field: Chemistry — Analytical Chemistry

Nanofibrous Conductive Sensor for Limonene: One-Step Synthesis via Electrospinning and Molecular Imprinting Detecting volatile organic compounds (VOCs) emitted from different plant species and their organs can provide valuable information about plant health and environmental factors that affect them. For example, limonene emission can be a biomarker to monitor plant health and detect stress. Traditional methods for VOC detection encounter challenges, prompting the proposal of novel approaches. In this study, we proposed integrating electrospinning, molecular imprinting, and conductive nanofibers to fabricate limonene sensors. In detail, polyvinylpyrrolidone (PVP) and polyacrylic acid (PAA) served here as fiber and cavity formers, respectively, with multiwalled carbon nanotubes (MWCNT) enhancing conductivity. We developed one-step monolithic molecularly imprinted fibers, where S(-)-limonene was the target molecule, using an electrospinning technique. The functional cavities were fixed using the UV curing method, followed by a target molecule washing. This procedure enabled the creation of recognition sites for limonene within the nanofiber matrix, enhancing sensor performance and streamlining manufacturing. Humidity was crucial for sensor working, with optimal conditions at about 50% RH. The sensors rapidly responded to S(-)-limonene, reaching a plateau within 200 s. Enhancing fiber density improved sensor performance, resulting in a lower limit of detection (LOD) of 137 ppb. However, excessive fiber density decreased accessibility to active sites, thus reducing sensitivity. Remarkably, the thinnest mat on the fibrous sensors created provided the highest selectivity to limonene (Selectivity Index: 72%) compared with other VOCs, such as EtOH (used as a solvent in nanofiber development), aromatic compounds (toluene), and two other monoterpenes (α-pinene and linalool) with similar structures. These findings underscored the potential of the proposed integrated approach for selective VOC detection in applications such as precision agriculture and environmental monitoring. Electrospinning ; Imprinting (psychology) ; Molecular imprinting ; Materials science ; Electrical conductor ; Nanotechnology ; Polymer ; Composite material ; Chemistry ; Organic chemistry ; Catalysis ; Selectivity ; Gene Analytical chemistry methods development ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Toshihiko Ogura | H. Nakajima | Ryutaro Usukawa | Naoki Kondo | Toshiya Okazaki
Source: Applied Physics Letters (article, 2024-02-26)
Field: Materials Science — Surfaces, Coatings and Films

Direct observation and elemental analysis of material nanoparticles in solution using scanning electron-assisted dielectric microscopy and EDS High-resolution observation and elemental analysis of various particles in solution are important in the fields of materials, analytical chemistry, and industrial applications. Analysis of slurries of raw materials is essential for the development of highly functional materials. Recently, we have developed an SEM-based scanning electron assisted dielectric microscope (SE-ADM), which can directly observe biological samples and organic materials in aqueous solutions. Here, we have developed an SE-ADM system with the addition of energy-dispersive x-ray spectrometry that enables direct observation and elemental analysis of nanoparticles in solution. Using this system, we were able to directly observe and conduct elemental analysis of ceramic slurries and to clarify the dispersion state of alumina particles in solution, the distribution of binder, and the bonding state of silica and magnesium particles. Furthermore, our system can be applied to diverse liquid samples across a broad range of scientific and industrial fields, for example, nanotubes, organic specimens, batteries, and catalytic materials. Elemental analysis ; Scanning electron microscope ; Materials science ; Nanoparticle ; Ceramic ; Slurry ; Dielectric ; Aqueous solution ; Dispersion (optics) ; Chemical engineering ; Transmission electron microscopy ; Particle (ecology) ; Nanotechnology ; Analytical Chemistry (journal) ; Chemistry ; Inorganic chemistry ; Composite material ; Physical chemistry ; Organic chemistry ; Optics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Electronic and Structural Properties of Oxides
Authors: Josefine Schnee | Ferdaous Ben Romdhane | François Devred | Antoine Miche | Alixandre Magerat | Diane Reja | Éric M. Gaigneaux | Marco Daturi | Cyril Thomas | Guylène Costentin
Source: Chemistry of Materials (article, 2024-01-16)
Field: Materials Science — Materials Chemistry

Hydroxyapatite: A Matrix for Metal Exsolution Leading to Highly Dispersed Catalytically Active Species Hydroxyapatite (Ca10(PO4)6(OH)2 or HAp)─the main mineral component of bones and teeth─is a material of great interest not only in biomedical applications but also in heterogeneous catalysis. Its framework Ca2+ cations can be substituted by a wide variety of catalytically active metals (Cu2+, Ni2+, Ag+, etc.). In the present work, for the first time, to our knowledge, we demonstrate that highly valuable HAp-based catalysts can be obtained through a novel advantageous bottom-up approach. Unlike classical surface cation deposition in the excess of solution, this approach is one-pot. It consists in preparing the bulk-metal-substituted HAp by coprecipitation and then submitting it to a finely adjusted thermal treatment under a H2-containing gas flow. For a Cu(∼1.5 wt %)-HAp, we show that such a treatment at 450 °C leads to the exsolution of the whole Cu contained in the material, leading to highly dispersed Cu species at the HAp surface. After appropriate activation, these Cu species are active in the selective catalytic reduction of NOx by NH3. The phenomenon of exsolution has been reported so far mainly for perovskites but to lead to metal nanoparticles and not to highly dispersed species as achieved here. Catalysis ; Coprecipitation ; Metal ; Chemical engineering ; Nanoparticle ; Materials science ; Thermal treatment ; Deposition (geology) ; Matrix (chemical analysis) ; NOx ; Nanotechnology ; Chemistry ; Inorganic chemistry ; Metallurgy ; Composite material ; Combustion ; Organic chemistry ; Geology Catalytic Processes in Materials Science ; Luminescence Properties of Advanced Materials ; Bone Tissue Engineering Materials
Authors: Hugo Duarte | María José Aliaño–González | Anabela Romano | Bruno Medronho
Source: Sensors (review, 2024-05-21)
Field: Chemistry — Spectroscopy

Advancements in Detection and Mitigation Strategies for Petroleum-Derived Contaminants in Aquatic Environments: A Comprehensive Review The exponential increase in the production and transportation of petroleum-derived products observed in recent years has been driven by the escalating demand for energy, textiles, plastic-based materials, and other goods derived from petroleum. Consequently, there has been a corresponding rise in spills of these petroleum derivatives, particularly in water sources utilized for transportation or, occasionally, illegally utilized for tank cleaning or industrial equipment maintenance. Numerous researchers have proposed highly effective techniques for detecting these products, aiming to facilitate their cleanup or containment and thereby minimize environmental pollution. However, many of these techniques rely on the identification of individual compounds, which presents significant drawbacks, including complexity of handling, subjectivity, lengthy analysis times, infeasibility for in situ analysis, and high costs. In response, there has been a notable surge in the utilization of sensors or generalized profiling techniques serving as sensors to generate characteristic fingerprints of these products, thereby circumventing the aforementioned disadvantages. This review comprehensively examines the evolution of techniques employed for detecting petroleum-derived products in water samples, along with their associated advantages and disadvantages. Furthermore, the review examines current perspectives on methods for the removal and/or containment of these products from water sources, to minimize their environmental impact and the associated health repercussions on living organisms and ecosystems. Containment (computer programming) ; Hazardous waste ; Petroleum ; Environmental science ; Biochemical engineering ; Identification (biology) ; Petroleum product ; Risk analysis (engineering) ; Computer science ; Waste management ; Engineering ; Business ; Ecology Mass Spectrometry Techniques and Applications ; Oil Spill Detection and Mitigation ; Toxic Organic Pollutants Impact
Authors: Clotilde Ligaud | Lucie Le Van‐Jodin | Bruno Reig | Pierre Trousset | Paul Brunet | Michaël Bertucchi | Clémence Hellion | Nicolas Gauthier | Van‐Hoan Le | Hanako Okuno | Djordje Došenović | Stéphane Cadot | R. Gassilloud | Matthieu Jamet
Source: 2D Materials (article, 2024-06-26)
Field: Materials Science — Materials Chemistry

Development and optimization of large-scale integration of 2D material in memristors Abstract Two-dimensional (2D) materials like transition metal dichalcogenides (TMD) have proved to be serious candidates to replace silicon in several technologies with enhanced performances. In this respect, the two remaining challenges are the wafer scale growth of TMDs and their integration into operational devices using clean room compatible processes. In this work, two different CMOS-compatible protocols are developed for the fabrication of MoS 2 -based memristors, and the resulting performances are compared. The quality of MoS 2 at each stage of the process is characterized by Raman spectroscopy and x-ray photoemission spectroscopy. In the first protocol, the structure of MoS 2 is preserved during transfer and patterning processes. However, a polymer layer with a minimum thickness of 3 nm remains at the surface of MoS 2 limiting the electrical switching performances. In the second protocol, the contamination layer is completely removed resulting in improved electrical switching performances and reproducibility. Based on physico-chemical and electrical results, the switching mechanism is discussed in terms of conduction through grain boundaries. Wafer ; Fabrication ; Materials science ; Memristor ; Raman spectroscopy ; Optoelectronics ; Nanotechnology ; Limiting ; Silicon ; Electronic engineering ; Mechanical engineering ; Optics ; Engineering 2D Materials and Applications ; Advanced Memory and Neural Computing ; MXene and MAX Phase Materials
Authors: Venkataramana Guntreddi | Vasupalli Manoj | M. Ramasekhara Reddy | Narendra Kumar Yegireddy | Aakula Swathi | Ramakrishna Raghutu
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Storage Solutions for Sustainable Future: Integrating Batteries, Supercapacitors, and Thermal Storage Energy storage plays a critical role in enabling the widespread adoption of renewable energy sources and transitioning towards sustainable energy ecosystems. This research paper examines the integration of batteries, supercapacitors, and thermal storage technologies as storage solutions for sustainable futures. Beginning with an overview of each storage technology, including their benefits and limitations, the paper explores the advantages and challenges associated with their integration. Hybrid energy storage systems, combining multiple technologies, are analyzed for their potential to enhance performance and reliability. Smart control and management strategies are discussed, highlighting the importance of advanced algorithms and energy management systems in optimizing integrated storage systems. Environmental and economic considerations, such as lifecycle analysis and cost-effectiveness, are evaluated to assess the sustainability of integrated storage solutions. The paper also identifies future directions and innovations in energy storage technology and presents case studies showcasing successful integration efforts. Ultimately, this paper emphasizes the importance of integrated storage solutions in achieving sustainable energy goals and provides insights for policymakers, researchers, and industry stakeholders. Supercapacitor ; Energy storage ; Thermal energy storage ; Business ; Materials science ; Environmental science ; Chemistry ; Capacitance ; Physics Supercapacitor Materials and Fabrication ; Hydrogen Storage and Materials ; Advanced battery technologies research
Authors: Fan Wu | Haoyu Shi | Yulong Gao | Lin Cheng | Tongkai Gu | Tong Liu | Ziyun Chen | Wei Fan
Source: Scientific Reports (article, 2024-11-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Wet-spun Ag/PEDOT: PSS composite fibers for high-sensitive SERS sensing and high electrical conducting Nanometal-based composite fibers have been widely explored in flexible sensors due to their outstanding optical and electrical properties. However, the weak binding force between metallic nanomaterial and fiber greatly limits the real application. In this work, nano silver (Ag) are strongly bonded with poly(3,4-ethylenedioxythiophene)-poly (styrene sulfonate) (PEDOT: PSS) fiber by the wet-spun process. Ag-S chemical bonds are formed by the interaction of Ag and PEDOT. The Ag/PEDOT: PSS composite fiber shows excellent surface-enhanced Raman scattering (SERS) sensitivity on Rhodamine 6G (R6G) molecules. The detection limit can reach 10<sup>-11</sup> M and Raman enhancement factor (EF) is of 1.3 × 10<sup>7</sup>. The high-sensitive SERS activity of Ag/PEDOT: PSS composite fiber mainly results from PEDOT: PSS, and the enhancement factor is 3 orders of magnitude better than that of other PEDOT: PSS based SERS substrates. Moreover, the composite fiber has metal-level conductivity of 1019 S/cm. This is 5 times higher than the conductivity of PEDOT: PSS fiber and a two-fold improvement over the reported values for nanometal/PEDOT: PSS based fabrics. The composite fiber has electric stability under bending test with bending speeds of 2 Hz indicating the composite fiber has good structural stability. In addition, the temperature of the composite fiber with 7 cm length can reach 76.5 °C at a voltage of 18 V. Additionally, the composite fiber shows anti-bacterial property and melting drop resistance, which pave the way for the integration of fiber-based optical and electrical sensors in the future multifunctional flexible devices. PEDOT:PSS ; Composite number ; Materials science ; Composite material ; Conductive polymer ; Nanotechnology ; Optoelectronics ; Polymer Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Zixing Song | Ziqiao Meng | Irwin King
Source: Proceedings of the AAAI Conference on Artificial Intelligence (article, 2024-03-24)
Field: Materials Science — Materials Chemistry

A Diffusion-Based Pre-training Framework for Crystal Property Prediction Many significant problems involving crystal property prediction from 3D structures have limited labeled data due to expensive and time-consuming physical simulations or lab experiments. To overcome this challenge, we propose a pretrain-finetune framework for the crystal property prediction task named CrysDiff based on diffusion models. In the pre-training phase, CrysDiff learns the latent marginal distribution of crystal structures via the reconstruction task. Subsequently, CrysDiff can be fine-tuned under the guidance of the new sparse labeled data, fitting the conditional distribution of the target property given the crystal structures. To better model the crystal geometry, CrysDiff notably captures the full symmetric properties of the crystals, including the invariance of reflection, rotation, and periodic translation. Extensive experiments demonstrate that CrysDiff can significantly improve the performance of the downstream crystal property prediction task on multiple target properties, outperforming all the SOTA pre-training models for crystals with good margins on the popular JARVIS-DFT dataset. Property (philosophy) ; Training (meteorology) ; Diffusion ; Crystal (programming language) ; Computer science ; Physics ; Thermodynamics ; Meteorology ; Philosophy ; Epistemology ; Programming language Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Crystallization and Solubility Studies
Authors: Thomas Gasevic | Julius B. Kleine Büning | Stefan Grimme | Markus Bursch
Source: Inorganic Chemistry (article, 2024-03-06)
Field: Chemistry — Spectroscopy

Benchmark Study on the Calculation of <sup>207</sup>Pb NMR Chemical Shifts A benchmark set for the computation of <sup>207</sup>Pb nuclear magnetic resonance (NMR) chemical shifts is presented. The <i>PbS50</i> set includes conformer ensembles of 50 lead-containing molecular compounds and their experimentally measured <sup>207</sup>Pb NMR chemical shifts. Various bonding motifs at the Pb center with up to seven bonding partners are included. Six different solvents were used in the measurements. The respective shifts lie in the range between +10745 and -5030 ppm. Several calculation settings are assessed by evaluating computed <sup>207</sup>Pb NMR shifts for the use with different density functional approximations (DFAs), relativistic approaches, treatment of the conformational space, and levels for geometry optimization. Relativistic effects were included explicitly with the zeroth order regular approximation (ZORA), for which only the spin-orbit variant was able to yield reliable results. In total, seven GGAs and three hybrid DFAs were tested. Hybrid DFAs significantly outperform GGAs. The most accurate DFAs are mPW1PW with a mean absolute deviation (MAD) of 429 ppm and PBE0 with an MAD of 446 ppm. Conformational influences are small as most compounds are rigid, but more flexible structures still benefit from Boltzmann averaging. Including explicit relativistic treatments such as SO-ZORA in the geometry optimization does not show any significant improvement over the use of effective core potentials (ECPs). Chemical shift ; Chemistry ; Computation ; Benchmark (surveying) ; Yield (engineering) ; Density functional theory ; Relativistic quantum chemistry ; Hybrid functional ; Conformational isomerism ; Computational chemistry ; Algorithm ; Molecule ; Atomic physics ; Physics ; Physical chemistry ; Thermodynamics ; Computer science Molecular spectroscopy and chirality ; Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography
Authors: Coral Hillel | Sara Rough | Christopher J. Barrett | William J. Pietro | Ozzy Mermut
Source: Communications Chemistry (article, 2024-11-01)
Field: Materials Science — Materials Chemistry

A cautionary tale of basic azo photoswitching in dichloromethane finally explained Many studies of azobenzene photoswitches are carried out in polar aprotic solvents as a first principles characterization of thermal isomerization. Among the most convenient polar aprotic solvents are chlorinated hydrocarbons, such as DCM. However, studies of azobenzene thermal isomerization in such solvents have led to spurious, inconclusive, and irreproducible results, even when scrupulously cleaned and dried, a phenomenon not well understood. We present the results of a comprehensive investigation into the root cause of this problem. We explain how irradiation of an azopyridine photoswitch with UV in DCM acts not just as a trigger for photoisomerization, but protonation of the pyridine moiety through photodecomposition of the solvent. Protonation markedly accelerates the thermal isomerization rate, and DFT calculations demonstrate that the singlet-triplet rotation mechanism assumed for many azo photoswitches is surprisingly abolished. This study implies exploitative advantages of photolytically-generated protons and finally explains the warning against using chlorinated solvent with UV irradiation in isomerization experiments. Dichloromethane ; Chemistry ; Computational chemistry ; Organic chemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Molecular Sensors and Ion Detection
Authors: Basil Raju Karimadom | Haya Kornweitz
Source: ChemPhysChem (review, 2024-04-20)
Field: Materials Science — Materials Chemistry

The Effectiveness of Silver and Gold in Catalytic Homogenous and Heterogenous Borohydride Hydrolysis – a DFT Study Energy demands, and environmental aspects raised the need to study hydrogen-carrying material such as borohydride for the practical usage of hydrogen as a cleaner and more efficient fuel. A proper understanding of the hydrogen generation mechanism is a key requirement for the designing of efficient catalysts, as the non-catalytic hydrolysis of borohydride in non-acidic media is a slow process. The hydrolysis mechanism of borohydride varies considerably using homogeneous and heterogeneous catalysts. A comparison of the hydrolysis mechanism of borohydride using gold and silver as homogenous and heterogeneous catalysts is given in this review. Unexpectedly, with gold catalyst, Au<sup>+</sup> or Au(111), only two steps of hydrolysis occur and BH(OH)<sub>2</sub> is produced, while with silver catalyst, Ag<sup>+</sup> or Ag(111), the hydrolysis can proceed to completion. Borohydride ; Catalysis ; Hydrolysis ; Chemistry ; Combinatorial chemistry ; Inorganic chemistry ; Organic chemistry Hydrogen Storage and Materials ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies