jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Weiwei Jiang | Lingling Xia | Dan Li | Pengyan Wu | Tongtong Zou | Xingcheng Yuan | Wen Wei | Jian Wang
Source: Biosensors (article, 2022-08-25)
Field: Chemistry — Inorganic Chemistry

An Ultrasensitive Picric Acid Sensor Based on a Robust 3D Hydrogen-Bonded Organic Framework Hydrogen-bonded organic frameworks (HOFs), as a newly developed porous material, have been widely used in various fields. To date, several organic building units (OBUs) with tri-, tetra-, and hexa-carboxylic acid synthons have been applied to synthesize HOFs. To our knowledge, di-carboxylic acids have rarely been reported for the construction of HOFs, in particular, di-carboxylic acid-based HOFs with fluorescence sensing properties have not been reported. In this study, a rare example of a di-carboxylic acid-based, luminescent three-dimensional hydrogen-bonded organic framework has been successfully constructed and structurally characterized; it has a strong electron-rich property originated from its organic linker 9-phenylcarbazole-3,6-dicarboxylic acid. It represents the first example of HOF-based sensors for the highly selective and sensitive detection of PA (Picric acid) with reusability; the LOD is less than 60 nM. This work thus provides a new avenue for the fabrication of fluorescent HOFs sensing towards explosives. Picric acid ; Synthon ; Carboxylic acid ; Fluorescence ; Chemistry ; Combinatorial chemistry ; Linker ; Materials science ; Organic chemistry ; Photochemistry ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials ; Covalent Organic Framework Applications
Authors: Yaser Rehman | Hamzeh Qutaish | Jung Ho Kim | Xu‐Feng Huang | Sadia Alvi | Konstantin Konstantinov
Source: Nanomaterials (review, 2022-07-18)
Field: Materials Science — Materials Chemistry

Microenvironmental Behaviour of Nanotheranostic Systems for Controlled Oxidative Stress and Cancer Treatment The development of smart, efficient and multifunctional material systems for diseases treatment are imperative to meet current and future health challenges. Nanomaterials with theranostic properties have offered a cost effective and efficient solution for disease treatment, particularly, metal/oxide based nanotheranostic systems already offering therapeutic and imaging capabilities for cancer treatment. Nanoparticles can selectively generate/scavenge ROS through intrinsic or external stimuli to augment/diminish oxidative stress. An efficient treatment requires higher oxidative stress/toxicity in malignant disease, with a minimal level in surrounding normal cells. The size, shape and surface properties of nanoparticles are critical parameters for achieving a theranostic function in the microenvironment. In the last decade, different strategies for the synthesis of biocompatible theranostic nanostructures have been introduced. The exhibition of therapeutics properties such as selective reactive oxygen species (ROS) scavenging, hyperthermia, antibacterial, antiviral, and imaging capabilities such as MRI, CT and fluorescence activity have been reported in a variety of developed nanosystems to combat cancer, neurodegenerative and emerging infectious diseases. In this review article, theranostic in vitro behaviour in relation to the size, shape and synthesis methods of widely researched and developed nanosystems (Au, Ag, MnO<i><sub>x</sub></i>, iron oxide, maghemite quantum flakes, La<sub>2</sub>O<sub>3-<i>x</i></sub>, TaO<i><sub>x</sub></i>, cerium nanodots, ITO, MgO<sub>1-<i>x</i></sub>) are presented. In particular, ROS-based properties of the nanostructures in the microenvironment for cancer therapy are discussed. The provided overview of the biological behaviour of reported metal-based nanostructures will help to conceptualise novel designs and synthesis strategies for the development of advanced nanotheranostic systems. Oxidative stress ; Stress (linguistics) ; Cancer ; Biology ; Biochemistry ; Genetics ; Philosophy Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanoparticles: synthesis and applications
Authors: Cunshuo Li | Bingyue Tang | Ajibola T. Ogunbiyi | Songquan Tang | Wenzhi Li | Qiang Lü | Liang Yuan
Source: Molecular Catalysis (article, 2022-06-28)
Field: Materials Science — Materials Chemistry

The effects of facet-dependent palladium-titania interactions on the activity of Pd/Rutile catalysts for lean methane oxidation Rutile ; Palladium ; Catalysis ; Methane ; Facet (psychology) ; Anaerobic oxidation of methane ; Materials science ; Chemical engineering ; Nanocrystal ; Inorganic chemistry ; Anatase ; Chemistry ; Nanotechnology ; Organic chemistry ; Photocatalysis Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Javier Quílez‐Bermejo | S. Pérez-Rodríguez | Alain Celzard | Vanessa Fierro
Source: Frontiers in Materials (article, 2022-03-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Progress in the Use of Biosourced Phenolic Molecules for Electrode Manufacturing In the era of renewable technologies and clean processes, carbon science must adapt to this new model of a green society. Carbon materials are often obtained from petroleum precursors through polluting processes that do not meet the requirements of sustainable and green chemistry. Biomass is considered the only renewable source for the production of carbon materials, as the carbon in biomass comes from the consumption of carbon dioxide from the atmosphere, resulting in zero net carbon dioxide emissions. In addition to being a green source of carbon materials, biomass has many advantages such as being a readily available, large and cheap feedstock, as well as the ability to create unique carbon-derived structures with well-developed porosity and heteroatom doping. All these positive aspects position biomass-derived carbon materials as attractive alternatives in multiple applications, from energy storage to electrocatalysis, via adsorption and biosensors, among others. This review focuses on the application of phenolic resins to the production of electrodes for energy storage and the slow but inexorable movement from petroleum-derived phenolic compounds to biosourced molecules ( i.e. , lignins, tannins, etc.) as precursors for these carbon materials. Important perspectives and challenges for the design of these biosourced electrodes are discussed. Biomass (ecology) ; Carbon fibers ; Raw material ; Renewable energy ; Heteroatom ; Nanotechnology ; Supercapacitor ; Carbon dioxide ; Chemistry ; Materials science ; Organic chemistry ; Electrode Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Electrochemical sensors and biosensors
Authors: Ioanna A. Vasiliadou | Thaleia Ioannidou | Maria Anagnostopoulou | Antonios Polyzotou | Dimitrios Papoulis | Konstantinos C. Christoforidis
Source: Applied Sciences (article, 2022-07-25)
Field: Chemistry — Inorganic Chemistry

Adsorption of Methyl Orange on a Novel Palygorskite/UiO-66 Nanocomposite Herein, a novel composite material containing UiO-66 and palygorskite (Pal) clay mineral was prepared using a facile one-pot synthesis process. The material was studied using a variety of techniques and applied as did not affect the structure of the metal-organic framework (MOF) part, but induced a small increase in specific surface area. The developed Pal/UiO-66 composite presented excellent adsorption efficiency against MO removal, as evidenced by detailed kinetic and isotherm experiments. An impressive maximum adsorption capacity at equilibrium was evidenced; 340 mg g−1 at pH = 5 and T = 25 °C. This corresponds to a 34.5 % increase compared with pure UiO-66, considering only the MOF content. Furthermore, the Pal/UiO-66 composite was proven stable and highly recyclable, losing less than 9% of the removal capacity after five consecutive cycles. The study highlights the synergistic effect of the coupling of MOF structures with low-cost and abundant clay minerals for the development of advanced absorbents. Palygorskite ; Adsorption ; Methyl orange ; Nanocomposite ; Composite number ; Chemical engineering ; Materials science ; Clay minerals ; Specific surface area ; Chemistry ; Mineralogy ; Nanotechnology ; Organic chemistry ; Composite material ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Shaghayegh Hamzehlou | Fernando Ruipérez
Source: Journal of Polymer Science (article, 2022-03-30)
Field: Materials Science — Polymers and Plastics

Computational study of the transamination reaction in vinylogous acyls: Paving the way to design vitrimers with controlled exchange kinetics Abstract One of the key points in the design of vitrimers is controlling the associative exchange kinetics. One common chemistry used in vitrimers is based on the dynamic amine exchange reaction of vinylogous acyl compounds in presence of free amine. Understanding the reaction mechanism is essential to assist the optimization of the reaction conditions as well as the molecular structure of the reactant compounds in the pursuit of new materials. In this work, a computational study has been performed to explore different reaction mechanisms in neutral, acidic and in basic conditions or in the presence of Lewis acids, as well as the effect of chemical modifications in the exchange reaction. The results reveal that the formation of hydrogen bonds are a key feature and that the vinylogous urea improves the transamination compared to vinylogous urethane. The esteric hindrance of the amino group in the vinylogous compound also plays an important role. Finally, the nature of the free amine can improve the reactivity by equilibrating two contrary effects: the basicity favors the nucleophilic attack and the conjugated acidity favors the protonation. The findings of this theoretical work shed light in the design of new vitrimers with controlled exchange kinetics by chemical modifications. Chemistry ; Transamination ; Protonation ; Nucleophile ; Reactivity (psychology) ; Amine gas treating ; Reaction mechanism ; Computational chemistry ; Kinetics ; Chemical kinetics ; Nucleophilic addition ; Organic chemistry ; Catalysis Polymer composites and self-healing ; Photochromic and Fluorescence Chemistry ; Oxidative Organic Chemistry Reactions
Authors: Bappaditya Gole | Brice Kauffmann | Arnaud Tron | Victor Maurizot | Nathan D. McClenaghan | Ivan Huc | Yann Ferrand
Source: Journal of the American Chemical Society (article, 2022-04-05)
Field: Materials Science — Materials Chemistry

Selective and Cooperative Photocycloadditions within Multistranded Aromatic Sheets A series of aromatic helix-sheet-helix oligoamide foldamers composed of several different photosensitive diazaanthracene units have been designed and synthesized. Molecular objects up to 7 kDa were straightforwardly produced on a 100 mg scale. Nuclear magnetic resonance and crystallographic investigations revealed that helix-sheet-helix architectures can adopt one or two distinct conformations. Sequences composed of an even number of turn units were found to fold in a canonical symmetrical conformation with two helices of identical handedness stacked above and below the sheet segment. Sequences composed of an odd number of turns revealed a coexistence between a canonical fold with helices of opposite handedness and an alternate fold with a twist within the sheet and two helices of identical handedness. The proportions between these species could be manipulated, in some cases quantitatively, being dependent on solvent, temperature, and absolute control of helix handedness. Diazaanthracene units were shown to display distinct reactivity toward [4 + 4] photocycloadditions according to the substituent in position 9. Their organization within the sequences was programmed to allow photoreactions to take place in a specific order. Reaction pathways and kinetics were deciphered and product characterized, demonstrating the possibility to orchestrate successive photoreactions so as to avoid orphan units or to deliberately produce orphan units at precise locations. Strong cooperative effects were observed in which the photoreaction rate was influenced by the presence (or absence) of photoadducts in the structure. Multiple photoreactions within the aromatic sheet eventually lead to structure lengthening and stiffening, locking conformational equilibria. Photoproducts could be thermally reverted. Chemistry ; Substituent ; Helix (gastropod) ; Stereochemistry ; Crystallography ; Beta sheet ; Protein structure ; Biochemistry Photochromic and Fluorescence Chemistry ; Chemical Synthesis and Analysis ; Synthesis and Properties of Aromatic Compounds
Authors: Márton Zwillinger | Lucile Fischer | Gergő Sályi | Soma Szabó | Márton Csékei | Ivan Huc | András Kotschy
Source: Journal of the American Chemical Society (article, 2022-10-07)
Field: Chemistry — Spectroscopy

Isotope Ratio Encoding of Sequence-Defined Oligomers Information storage at the molecular level commonly entails encoding in the form of ordered sequences of different monomers and subsequent fragmentation and tandem mass spectrometry analysis to read this information. Recent approaches also include the use of mixtures of distinct molecules noncovalently bonded to one another. Here, we present an alternate isotope ratio encoding approach utilizing deuterium-labeled monomers to produce hundreds of oligomers endowed with unique isotope distribution patterns. Mass spectrometric recognition of these patterns then allowed us to directly readout encoded information with high fidelity. Specifically, we show that all 256 tetramers composed of four different monomers of identical constitution can be distinguished by their mass fingerprint using mono-, di-, tri-, and tetradeuterated building blocks. The method is robust to experimental errors and does not require the most sophisticated mass spectrometry instrumentation. Such isotope ratio-encoded oligomers may serve as tags that carry information, but the method mainly opens up the capability to write information, for example, about molecular identity, directly into a pure compound via its isotopologue distribution obviating the need for additional tagging and avoiding the use of mixtures of different molecules. Chemistry ; Isotopologue ; Monomer ; Isotope ; Mass spectrometry ; Molecule ; Encoding (memory) ; Deuterium ; Tandem mass spectrometry ; Biological system ; Chromatography ; Polymer ; Computer science ; Organic chemistry Mass Spectrometry Techniques and Applications ; Chemical Synthesis and Analysis ; Analytical Chemistry and Chromatography
Authors: Daniela Stoyanova | Irinа Stambolova | Vladimír Blaskov | Petya Georgieva | Мaria Shipochka | Katerina Zaharieva | Ognian Dimitrov | П. В. Марков | Vanya Dyakova | Yoanna Kostova | Ralitsa Mladenova | George Tzvetkov | Nelly Boshkova | Nikоlai Boshkov
Source: Applied Sciences (article, 2022-01-21)
Field: Materials Science — Materials Chemistry

Modified Approach Using Mentha arvensis in the Synthesis of ZnO Nanoparticles—Textural, Structural, and Photocatalytic Properties Zinc oxide arouses considerable interest since it has many applications—in microelectronics, environmental decontaminations, biomedicine, photocatalysis, corrosion, etc. The present investigation describes the green synthesis of nanosized ZnO particles using a low-cost, ecologically friendly approach compared to the classical methods, which are aimed at limiting their harmful effects on the environment. In this study, ZnO nanoparticles were prepared using an extract of Mentha arvensis (MA) leaves as a stabilizing/reducing agent, followed by hydrothermal treatment at 180 °C. The resulting powder samples were characterized by X-ray diffraction (XRD) phase analysis, infrared spectroscopy (IRS), scanning electron microscopy (SEM), and electron paramagnetic resonance (EPR). The specific surface area and pore size distribution were measured by the Brunauer–Emmett–Taylor (BET) method. Electronic paramagnetic resonance spectra were recorded at room temperature and at 123 K by a JEOL JES-FA 100 EPR spectrometer. The intensity of the bands within the range of 400–1700 cm−1 for biosynthesized ZnO (BS-Zn) powders decreased with the increase in the Mentha arvensis extract concentration. Upon increasing the plant extract concentration, the relative proportion of mesopores in the BS-Zn samples also increased. It was established that the photocatalytic performance of the biosynthesized powders was dependent on the MA concentration in the precursor solution. According to EPR and PL analyses, it was proved that there was a presence of singly ionized oxygen vacancies (V0+) and zinc interstitials (Zni). The use of the plant extract led to changes in the morphology, phase composition, and structure of the ZnO particles, which were responsible for the increased photocatalytic rate of discoloration of Malachite Green dye. Electron paramagnetic resonance ; Photocatalysis ; Materials science ; Nuclear chemistry ; Zinc ; Nanoparticle ; Scanning electron microscope ; Analytical Chemistry (journal) ; Fourier transform infrared spectroscopy ; Mentha arvensis ; Chemical engineering ; Chemistry ; Nanotechnology ; Nuclear magnetic resonance ; Organic chemistry ; Chromatography ; Metallurgy ; Catalysis ZnO doping and properties ; Copper-based nanomaterials and applications ; Nanoparticles: synthesis and applications
Authors: Alicia Moya | José Alemán | Julio Gómez‐Herrero | Rubén Mas‐Ballesté | Pedro Pablo
Source: Carbon (article, 2022-07-30)
Field: Materials Science — Materials Chemistry

Nanotribology and electrical properties of carbon nanotubes hybridized with covalent organic frameworks Nanomanipulation of molecular materials such as carbon nanotubes (CNTs) or new covalent organic frameworks (COFs) is key not only for the study of their fundamental physicochemical properties, but also for building and probing nanodevices. Therefore, we have investigated the tribological properties of oxidized MWCNTs (ox-MWCNTs) and their hybridization with COF building blocks ([email protected]) adsorbed on a mica surface. We used the AFM tip to apply torsional forces on individual nanotubes. Depending on the manipulation parameters, the lateral displacements of the AFM tip slide and/or bend nanotubes enabling the direct quantification of the nanotube-mica adhesion. We found striking changes in the behaviour of the lateral force needed to manipulate each carbon nanotube variant which indicates an increased adhesion of [email protected] with respect to ox-MWCNTs (∼10x). In addition, the use of the AFM tip as a mobile electrode enabled the measurement of electrical transport through individual nanotubes that revealed a rectifying behaviour of the [email protected] with high resistivity, which was in contrast with the near ohmic performance of ox-MWCNTs. Carbon nanotube ; Materials science ; Nanotechnology ; Adhesion ; Covalent bond ; Mica ; Nanotribology ; Adsorption ; Nanotube ; Atomic force microscopy ; Chemical engineering ; Composite material ; Chemistry ; Organic chemistry Carbon Nanotubes in Composites ; Graphene research and applications ; Conducting polymers and applications
Authors: Anna Maria Cardinale | Stefano Vecchio Ciprioti | Marco Fortunato | Michelina Catauro
Source: Journal of Thermal Analysis and Calorimetry (article, 2022-04-28)
Field: Materials Science — Materials Chemistry

Thermal behavior and antibacterial studies of a carbonate Mg–Al-based layered double hydroxide (LDH) for in vivo uses Abstract The goal of this work is to study the thermal behavior and the antibacterial properties of a MgAl-CO 3 layered double hydroxide (LDH), which demonstrated high efficiency in removing chromium (VI) from contaminated industrial wastewater. The compound has been synthesized via co-precipitation route (direct method) followed by hydrothermal treatment, obtaining nanoscopic crystallites with a partially disordered (turbostratic) structure. After its synthesis, the compound was characterized by means of X-ray powder diffraction, field emission scanning electron microscope, inductively coupled plasma atomic emission spectroscopy and analysis and Fourier transform infrared spectroscopy. On the other hand, with the view to check the drug delivery and surgical tools usage of MgAl-CO 3 , antibacterial tests, performed according to the Kirby–Bauer method, revealed the inability the growth of the pathogenic bacterial strains. Thermogravimetry and differential thermal analysis revealed that evolution of water from the material occurs in two stages upon heating and a noticeable interaction takes place between water (in the vapor phase) and MgAl-CO 3 . Kinetic analysis of both steps provides almost constant values of activation energy, with the following average values in the range 0.1 &lt; a &lt; 0.9: E 1 = (66 ± 9) kJ mol ‒1 ; E 2 = (106 ± 7) kJ mol ‒1 . Finally, prediction of reasonable reaction times extrapolated at 25 and 37 °C has been made from kinetic parameters of the first step, while almost unrealistic reaction time values were determined using the same procedure with kinetic parameters related to the second step. Hydroxide ; Thermogravimetry ; Crystallite ; Layered double hydroxides ; Analytical Chemistry (journal) ; Thermal analysis ; Scanning electron microscope ; Thermal decomposition ; Fourier transform infrared spectroscopy ; Materials science ; Thermogravimetric analysis ; Activation energy ; Chemistry ; Nuclear chemistry ; Chemical engineering ; Physical chemistry ; Inorganic chemistry ; Crystallography ; Thermal ; Organic chemistry ; Thermodynamics Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Nanomaterials for catalytic reactions
Authors: Michael Purdy | Kealan J. Fallon | Daniel G. Congrave | Daniel T. W. Toolan | Weixuan Zeng | Hugo Bronstein
Source: Journal of Materials Chemistry C (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Synthesis of asymmetric indolonaphthyridines with enhanced excited state charge-transfer character We present the synthesis of novel asymmetric indolonaphthyridines with enhanced excited state charge-transfer character relative to symmetrical indolonaphthyridine. Excited state ; Character (mathematics) ; Charge (physics) ; Materials science ; Transfer (computing) ; State (computer science) ; Chemical physics ; Atomic physics ; Quantum mechanics ; Physics ; Computer science ; Geometry Radical Photochemical Reactions ; Synthesis of Indole Derivatives ; Catalytic C–H Functionalization Methods
Authors: Pierrick Berruyer | Andrea Bertarello | Snædís Björgvinsdóttir | Moreno Lelli | Lyndon Emsley
Source: The Journal of Physical Chemistry C (article, 2022-04-27)
Field: Chemistry — Spectroscopy

<sup>1</sup>H Detected Relayed Dynamic Nuclear Polarization Recently, it has been shown that methods based on the dynamics of <sup>1</sup>H nuclear hyperpolarization in magic angle spinning (MAS) NMR experiments can be used to determine mesoscale structures in complex materials. However, these methods suffer from low sensitivity, especially since they have so far only been feasible with indirect detection of <sup>1</sup>H polarization through dilute heteronuclei such as <sup>13</sup>C or <sup>29</sup>Si. Here we combine relayed-DNP (R-DNP) with fast MAS using 0.7 mm diameter rotors at 21.2 T. Fast MAS enables direct <sup>1</sup>H detection to follow hyperpolarization dynamics, leading to an acceleration in experiment times by a factor 16. Furthermore, we show that by varying the MAS rate, and consequently modulating the <sup>1</sup>H spin diffusion rate, we can record a series of independent R-DNP curves that can be analyzed jointly to provide an accurate determination of domain sizes. This is confirmed here with measurements on microcrystalline l-histidine·HCl·H<sub>2</sub>O at MAS frequencies up to 60 kHz, where we determine a Weibull distribution of particle sizes centered on a radius of 440 ± 20 nm with an order parameter of <i>k</i> = 2.2. Polarization (electrochemistry) ; Physics ; Nuclear physics ; Chemistry Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Solid-state spectroscopy and crystallography