jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wafaa A. Mohamed | Jeet Chakraborty | Laurens Bourda | Roy Lavendomme | Chunhui Liu | Rino Morent | Nathalie De Geyter | Kristof Van Hecke | Anna M. Kaczmarek | Pascal Van Der Voort
Source: Journal of the American Chemical Society (article, 2024-05-03)
Field: Chemistry — Inorganic Chemistry

Engineering Porosity and Functionality in a Robust Twofold Interpenetrated Bismuth-Based MOF: Toward a Porous, Stable, and Photoactive Material Defect engineering in metal-organic frameworks (MOFs) has gained worldwide research traction, as it offers tools to tune the properties of MOFs. Herein, we report a novel 2-fold interpenetrated Bi-based MOF made of a tritopic flexible organic linker, followed by missing-linker defect engineering. This procedure creates a gradually augmented micro- and mesoporosity in the parent (originally nonporous) network. The resulting MOFs can tolerate a remarkable extent of linker vacancy (with absence of up to 60% of linkers per Bi node) created by altering the crystal-growth rate as a function of synthesis temperature and duration. Owing to the enhanced porosity and availability of the uncoordinated Lewis acidic Bi sites, the defect-engineered MOFs manifested improved surface areas, augmented CO<sub>2</sub> and water vapor uptake, and catalytic activity. Parallel to this, the impact of defect engineering on the optoelectronic properties of these MOFs has also been studied, offering avenues for new applications. Chemistry ; Porosity ; Bismuth ; Chemical engineering ; Porous medium ; Metal-organic framework ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Machine Learning in Materials Science
Authors: Mohamed El‐Sakhawy | Samir Kamel | Hebat‐Allah S. Tohamy
Source: JOURNAL OF RENEWABLE MATERIALS (article, 2024-12-12)
Field: Chemistry — Organic Chemistry

A Greener Future: Carbon Nanomaterials from Lignocellulose Lignocellulosic materials (LCMs), abundant biomass residues, pose significant environmental challenges when improperly disposed of. LCMs, such as sugarcane bagasse, rice straw, saw dust and agricultural residues, are abundan... | Find, read and cite all the research you need on Tech Science Press Nanomaterials ; Carbon fibers ; Environmental science ; Business ; Nanotechnology ; Materials science ; Composite material ; Composite number Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications ; Carbon Nanotubes in Composites
Authors: Lei Zhou | Xin‐Pu Fu | Ruixing Wang | Congxiao Wang | Feng Luo | Han Yan | Yang He | Chun‐Jiang Jia | Jun Li | Jincheng Liu
Source: Science Advances (article, 2024-12-20)
Field: Materials Science — Materials Chemistry

Dynamic phase transitions dictate the size effect and activity of supported gold catalysts The landmark discovery of gold catalysts has aroused substantial interest in heterogeneous catalysis, yet the catalytic mechanism remains elusive. For carbon monoxide oxidation on gold nanoparticles (NPs) supported on ceria surfaces, it is widely believed that carbon monoxide adsorbs on the gold particles, while the reaction occurs at the gold/ceria interface. Here, we have investigated the dynamic changes of supported gold NPs with various sizes in a carbon monoxide oxidation atmosphere using deep potential molecular dynamics simulations. Our results reveal that the structure of tiny gold particles in carbon monoxide atmospheres becomes highly disordered and undergoes phase transition. Such a liquid-like structure provides massive reactive sites, enabling facile carbon monoxide oxidation on the solid-state gold NP rather than just at the gold/ceria interface. This result is further corroborated by catalytic experiments. This work sheds light on both the size effects and activity in noble metal catalysis and provides insights for the design of more effective nanocatalysts. Carbon monoxide ; Nanomaterial-based catalyst ; Catalysis ; Colloidal gold ; Materials science ; Noble metal ; Nanotechnology ; Transition metal ; Chemical engineering ; Nanoparticle ; Carbon fibers ; Heterogeneous catalysis ; Chemical physics ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Emma J. Endres | Jeremy R. Bairan Espano | Alexandra C. Koziel | Antony R. Peng | Andrey A. Shults | Janet E. Macdonald
Source: ACS Nanoscience Au (article, 2024-02-29)
Field: Materials Science — Materials Chemistry

Controlling Phase in Colloidal Synthesis A fundamental precept of chemistry is that properties are manifestations of the elements present and their arrangement in space. Controlling the arrangement of atoms in nanocrystals is not well understood in nanocrystal synthesis, especially in the transition metal chalcogenides and pnictides, which have rich phase spaces. This Perspective will cover some of the recent advances and current challenges. The perspective includes introductions to challenges particular to chalcogenide and pnictide chemistry, the often-convoluted roles of bond dissociation energies and mechanisms by which precursors break down, using very organized methods to map the synthetic phase space, a discussion of polytype control, and challenges in characterization, especially for solving novel structures on the nanoscale and time-resolved studies. Chalcogenide ; Nanocrystal ; Nanotechnology ; Pnictogen ; Nanoscopic scale ; Materials science ; Chemical physics ; Phase (matter) ; Chemistry ; Physics ; Condensed matter physics ; Superconductivity ; Optoelectronics Machine Learning in Materials Science ; Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films
Authors: Shijia Sun | Michael D. Higham | Xingfan Zhang | C. Richard A. Catlow
Source: ACS Catalysis (article, 2024-03-28)
Field: Materials Science — Materials Chemistry

Multiscale Investigation of the Mechanism and Selectivity of CO<sub>2</sub> Hydrogenation over Rh(111) CO<sub>2</sub> hydrogenation over Rh catalysts comprises multiple reaction pathways, presenting a wide range of possible intermediates and end products, with selectivity toward either CO or methane being of particular interest. We investigate in detail the reaction mechanism of CO<sub>2</sub> hydrogenation to the single-carbon (C1) products on the Rh(111) facet by performing periodic density functional theory (DFT) calculations and kinetic Monte Carlo (kMC) simulations, which account for the adsorbate interactions through a cluster expansion approach. We observe that Rh readily facilitates the dissociation of hydrogen, thus contributing to the subsequent hydrogenation processes. The reverse water-gas shift (RWGS) reaction occurs via three different reaction pathways, with CO hydrogenation to the COH intermediate being a key step for CO<sub>2</sub> methanation. The effects of temperature, pressure, and the composition ratio of the gas reactant feed are considered. Temperature plays a pivotal role in determining the surface coverage and adsorbate composition, with competitive adsorption between CO and H species influencing the product distribution. The observed adlayer configurations indicate that the adsorbed CO species are separated by adsorbed H atoms, with a high ratio of H to CO coverage on the Rh(111) surface being essential to promote CO<sub>2</sub> methanation. Selectivity ; Catalysis ; Chemistry ; Rhodium ; Mechanism (biology) ; Chemical engineering ; Materials science ; Organic chemistry ; Physics Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Advanced Chemical Physics Studies
Authors: Jahaun Azadmanesh | Katelyn Slobodnik | Lucas R. Struble | William E. Lutz | Leighton Coates | Kevin L. Weiss | Dean A. A. Myles | Thomas Kröll | Gloria E. O. Borgstahl
Source: Nature Communications (article, 2024-07-16)
Field: Chemistry — Inorganic Chemistry

Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition Human manganese superoxide dismutase (MnSOD) is a crucial oxidoreductase that maintains the vitality of mitochondria by converting superoxide (O<sub>2</sub><sup>●-</sup>) to molecular oxygen (O<sub>2</sub>) and hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) with proton-coupled electron transfers (PCETs). Human MnSOD has evolved to be highly product inhibited to limit the formation of H<sub>2</sub>O<sub>2</sub>, a freely diffusible oxidant and signaling molecule. The product-inhibited complex is thought to be composed of a peroxide (O<sub>2</sub><sup>2-</sup>) or hydroperoxide (HO<sub>2</sub><sup>-</sup>) species bound to Mn ion and formed from an unknown PCET mechanism. PCET mechanisms of proteins are typically not known due to difficulties in detecting the protonation states of specific residues that coincide with the electronic state of the redox center. To shed light on the mechanism, we combine neutron diffraction and X-ray absorption spectroscopy of the product-bound, trivalent, and divalent states of the enzyme to reveal the positions of all the atoms, including hydrogen, and the electronic configuration of the metal ion. The data identifies the product-inhibited complex, and a PCET mechanism of inhibition is constructed. Superoxide ; Hydrogen peroxide ; Chemistry ; Oxidoreductase ; Manganese ; Superoxide dismutase ; Protonation ; Reactive oxygen species ; Electron transfer ; Photochemistry ; Redox ; Divalent ; Enzyme ; Ion ; Inorganic chemistry ; Biochemistry ; Organic chemistry Metal-Catalyzed Oxygenation Mechanisms ; Electron Spin Resonance Studies ; Mitochondrial Function and Pathology
Authors: Reinhard Rauch | Yohannes Kiros | Klas Engvall | Efthymios Kantarelis | Paulo Brito | Catarina Nobre | Santa Margarida Santos | Philipp A. Graefe
Source: Hydrogen (article, 2024-02-10)
Field: Materials Science — Materials Chemistry

Hydrogen from Waste Gasification Hydrogen is a versatile energy vector for a plethora of applications; nevertheless, its production from waste/residues is often overlooked. Gasification and subsequent conversion of the raw synthesis gas to hydrogen are an attractive alternative to produce renewable hydrogen. In this paper, recent developments in R&amp;D on waste gasification (municipal solid waste, tires, plastic waste) are summarised, and an overview about suitable gasification processes is given. A literature survey indicated that a broad span of hydrogen relates to productivity depending on the feedstock, ranging from 15 to 300 g H2/kg of feedstock. Suitable gas treatment (upgrading and separation) is also covered, presenting both direct and indirect (chemical looping) concepts. Hydrogen production via gasification offers a high productivity potential. However, regulations, like frame conditions or subsidies, are necessary to bring the technology into the market. Raw material ; Waste management ; Renewable energy ; Hydrogen production ; Environmental science ; Energy carrier ; Hydrogen ; Municipal solid waste ; Engineering ; Chemistry ; Organic chemistry Graphite, nuclear technology, radiation studies ; Recycling and Waste Management Techniques ; Thermochemical Biomass Conversion Processes
Authors: Hyeong Woo Ban | Maral Vafaie | Larissa Levina | Pan Xia | Muhammad Imran | Yanjiang Liu | Amin Morteza Najarian | Edward H. Sargent
Source: Journal of the American Chemical Society (article, 2024-08-28)
Field: Materials Science — Materials Chemistry

Resurfacing of InAs Colloidal Quantum Dots Equalizes Photodetector Performance across Synthetic Routes The synthesis of highly monodispersed InAs colloidal quantum dots (CQDs) is needed in InAs CQD-based optoelectronic devices. Because of the complexities of working with arsenic precursors such as tris-trimethylsilyl arsine ((TMSi)<sub>3</sub>As) and tris-trimethylgermyl arsine ((TMGe)<sub>3</sub>As), several attempts have been made to identify new candidates for synthesis; yet, to date, only the aforementioned two highly reactive precursors have led to excellent photodetector device performance. We begin the present study by investigating the mechanism, finding that the use of the cosurfactant dioctylamine plays a crucial role in producing monodispersed InAs populations. Through quantitative analysis of ligands on the surface of InAs CQDs, we find that (TMGe)<sub>3</sub>As leads to In-rich characteristics, and we document the presence of an amorphous In-oleate shell on the surface. This we find causes surface defects, and thus, we develop materials processing strategies to remove the surface shell with a view to achieving efficient charge transfer in CQD solids. As a result, we develop resurfacing protocols, tailored to each dot synthesis, that produce balanced In-to-As stoichiometry regardless of synthetic input, enabling us to fabricate NIR photodetectors that achieve best-in-class EQEs at 940 nm excitons (25-28%, biased), independent of the synthetic pathway. Arsine ; Photodetector ; Quantum dot ; Chemistry ; Nanotechnology ; Surface modification ; Fabrication ; Amorphous solid ; Trimethylsilyl ; Quantum efficiency ; Optoelectronics ; Catalysis ; Materials science ; Physical chemistry ; Organic chemistry Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Silicon Nanostructures and Photoluminescence
Authors: Kai Wu | Jian‐Ping Wang | Niranjan A. Natekar | Stéfano Ciannella | Cristina González-Fernández | Jenifer Gómez‐Pastora | Yuping Bao | Jinming Liu | Shuang Liang | Xian Wu | Linh Nguyen T. Tran | Karla Mercedes Paz González | Hyeon Choe | Jacob Strayer | Poornima Ramesh Iyer | Jeffrey J. Chalmers | Vinit Kumar Chugh | Bahareh Rezaei | Shahriar Mostufa | Zhi Wei Tay | Chinmoy Saayujya | Quincy Huynh | Jacob Bryan | Renesmee Kuo | Elaine Yu | Prashant Chandrasekharan | Benjamin Fellows | Steven Conolly | Ravi L. Hadimani | Ahmed A. El‐Gendy | Renata Saha | T. J. Broomhall | Abigail L. Wright | Michael Rotherham | Alicia J. El Haj | Zhiyi Wang | Jiarong Liang | Ana Abad | Lucía Gandarias | Alicia G. Gubieda | Ana Garcı́a-Prieto | M. L. Fdez-Gubieda
Source: Nanotechnology (review, 2024-10-12)
Field: Materials Science — Biomaterials

Roadmap on magnetic nanoparticles in nanomedicine Magnetic nanoparticles (MNPs) represent a class of small particles typically with diameters ranging from 1 to 100 nanometers. These nanoparticles are composed of magnetic materials such as iron, cobalt, nickel, or their alloys. The nanoscale size of MNPs gives them unique physicochemical (physical and chemical) properties not found in their bulk counterparts. Their versatile nature and unique magnetic behavior make them valuable in a wide range of scientific, medical, and technological fields. Over the past decade, there has been a significant surge in MNP-based applications spanning biomedical uses, environmental remediation, data storage, energy storage, and catalysis. Given their magnetic nature and small size, MNPs can be manipulated and guided using external magnetic fields. This characteristic is harnessed in biomedical applications, where these nanoparticles can be directed to specific targets in the body for imaging, drug delivery, or hyperthermia treatment. Herein, this roadmap offers an overview of the current status, challenges, and advancements in various facets of MNPs. It covers magnetic properties, synthesis, functionalization, characterization, and biomedical applications such as sample enrichment, bioassays, imaging, hyperthermia, neuromodulation, tissue engineering, and drug/gene delivery. However, as MNPs are increasingly explored for<i>in vivo</i>applications, concerns have emerged regarding their cytotoxicity, cellular uptake, and degradation, prompting attention from both researchers and clinicians. This roadmap aims to provide a comprehensive perspective on the evolving landscape of MNP research. Nanotechnology ; Magnetic nanoparticles ; Materials science ; Nanomedicine ; Nanoparticle ; Drug delivery ; Magnetic hyperthermia Nanoparticle-Based Drug Delivery ; Nanocluster Synthesis and Applications ; Nanomaterials for catalytic reactions
Authors: Marcelo Antunes
Source: Polymers (review, 2024-01-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Trends in Polymeric Foams and Porous Structures for Electromagnetic Interference Shielding Applications Polymer-based (nano)composite foams containing conductive (nano)fillers limit electromagnetic interference (EMI) pollution, and have been shown to act as good shielding materials in electronic devices. However, due to their high (micro)structural complexity, there is still a great deal to learn about the shielding mechanisms in these materials; understanding this is necessary to study the relationship between the properties of the microstructure and the porous structure, especially their EMI shielding efficiency (EMI SE). Targeting and controlling the electrical conductivity through a controlled distribution of conductive nanofillers are two of the main objectives when combining foaming with the addition of nanofillers; to achieve this, both single or combined nanofillers (nanohybrids) are used (as there is a direct relationship between electrical conductivity and EMI SE), as are the main shielding mechanisms working on the foams (which are expected to be absorption-dominated). The present review considers the most significant developments over the last three years concerning polymer-based foams containing conductive nanofillers, especially carbon-based nanofillers, as well as other porous structures created using new technologies such as 3D printing for EMI shielding applications. It starts by detailing the microcellular foaming strategy, which develops polymer foams with enhanced EMI shielding, and it particularly focuses on technologies using supercritical CO<sub>2</sub> (sCO<sub>2</sub>). It also notes the use of polymer foams as templates to prepare carbon foams with high EMI shielding performances for high temperature applications, as well as a recent strategy which combines different functional (nano)fillers to create nanohybrids. This review also explains the control and selective distribution of the nanofillers, which favor an effective conductive network formation, which thus promotes the enhancement of the EMI SE. The recent use of computational approaches to tailor the EMI shielding properties are given, as are new possibilities for creating components with varied porous structures using the abovementioned materials and 3D printing. Finally, future perspectives are discussed. Materials science ; Electromagnetic shielding ; EMI ; Electrical conductor ; Composite material ; Electromagnetic interference ; Porosity ; Conductive polymer ; Polymer ; Nanotechnology ; Computer science ; Telecommunications Electromagnetic wave absorption materials ; Cellular and Composite Structures ; Polymer Foaming and Composites
Authors: Alistair J. Sterling | Russell C. Smith | Edward A. Anderson | Fernanda Duarte
Source: The Journal of Organic Chemistry (article, 2024-07-06)
Field: Chemistry — Organic Chemistry

Beyond Strain Release: Delocalization-Enabled Organic Reactivity The release of strain energy is a fundamental driving force for organic reactions. However, absolute strain energy alone is an insufficient predictor of reactivity, evidenced by the similar ring strain but disparate reactivity of cyclopropanes and cyclobutanes. In this work, we demonstrate that electronic delocalization is a key factor that operates alongside strain release to boost, or even dominate, reactivity. This delocalization principle extends across a wide range of molecules containing three-membered rings such as epoxides, aziridines, and propellanes and also applies to strain-driven cycloaddition reactions. Our findings lead to a "rule of thumb" for the accurate prediction of activation barriers in such systems, which can be easily applied to reactions involving many of the strained building blocks commonly encountered in organic synthesis, medicinal chemistry, polymer science, and bioconjugation. Given the significance of electronic delocalization in organic chemistry, for example in aromatic π-systems and hyperconjugation, we anticipate that this concept will serve as a versatile tool to understand and predict organic reactivity. Reactivity (psychology) ; Delocalized electron ; Cyclobutanes ; Cycloaddition ; Ring strain ; Chemistry ; Computational chemistry ; Strain (injury) ; Chemical physics ; Molecule ; Organic chemistry ; Catalysis ; Biology Cyclopropane Reaction Mechanisms ; Click Chemistry and Applications ; Organic Chemistry Cycloaddition Reactions
Authors: Mingli Chen | Haiyan Li | Xiaoting Xue | Fang Tan | Lei Ye
Source: Microchimica Acta (review, 2024-09-04)
Field: Chemistry — Analytical Chemistry

Signal amplification in molecular sensing by imprinted polymers In the field of sensing, the development of sensors with high sensitivity, accuracy, selectivity, sustainability, simplicity, and low cost remains a key focus. Over the past decades, optical and electrochemical sensors based on molecular imprinting techniques have garnered significant attention due to the above advantages. Molecular imprinting technology utilizes molecularly imprinted polymers (MIPs) to mimic the specific recognition capabilities of enzymes or antibodies for target molecules. Recently, MIP-based sensors rooting in signal amplification techniques have been employed to enhance molecular detection level and the quantitative ability for environmental pollutants, biomolecules, therapeutic compounds, bacteria, and viruses. The signal amplification techniques involved in MIP-based sensors mainly cover nucleic acid chain amplification, enzyme-catalyzed cascade, introduction of high-performance nanomaterials, and rapid chemical reactions. The amplified analytical signals are centered around electrochemical, fluorescence, colorimetric, and surface-enhanced Raman techniques, which can effectively realize the determination of some low-abundance targets in biological samples. This review highlights the recent advancements of electrochemical/optical sensors based on molecular imprinting integrated with various signal amplification strategies and their dedication to the study of trace biomolecules. Finally, future research directions on developing multidimensional output signals of MIP-based sensors and introducing multiple signal amplification strategies are proposed. Biomolecule ; Molecular imprinting ; Molecularly imprinted polymer ; Nanotechnology ; Biosensor ; Materials science ; Chemistry ; Selectivity ; Biochemistry ; Catalysis Analytical chemistry methods development ; Biosensors and Analytical Detection ; Electrochemical Analysis and Applications