jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marta Fadda | Arkadiusz Żych | Riccardo Carzino | Athanassia Athanassiou | Giovanni Perotto
Source: Green Chemistry (article, 2023-12-01)
Field: Materials Science — Biomaterials

Hydrophobic and water resistant fish leather: a fully sustainable combination of discarded biomass and by-products of the food industry Upcycling biomass often results in materials with reduced performance. Here we show that high performance materials can be created by engineering only food byproducts. Oil-based building blocks are used to waterproofing leather from salmon skin. Biomass (ecology) ; Waterproofing ; Fish <Actinopterygii> ; Food industry ; Pulp and paper industry ; Environmental science ; Waste management ; Chemistry ; Materials science ; Food science ; Engineering ; Fishery ; Composite material ; Ecology ; Biology Calcium Carbonate Crystallization and Inhibition
Authors: Francesco Tavani | Alessandro Tofoni | P. D’Angelo
Source: Catalysts (article, 2023-10-03)
Field: Chemistry — Inorganic Chemistry

Exploring the Methane to Methanol Oxidation over Iron and Copper Sites in Metal–Organic Frameworks The direct oxidation of methane to methanol (MTM) is a significant challenge in catalysis and holds profound economic implications for the modern chemical industry. Bioinspired metal–organic frameworks (MOFs) with active iron and copper sites have emerged as innovative catalytic platforms capable of facilitating MTM conversion under mild conditions. This review discusses the current state of the art in applying MOFs with iron and copper catalytic centers to effectuate the MTM reaction, with a focus on the diverse spectroscopic techniques employed to uncover the electronic and structural properties of MOF catalysts at a microscopic level. We explore the synthetic strategies employed to incorporate iron and copper sites into various MOF topologies and explore the efficiency and selectivity of the MOFs embedded with iron and copper in acting as catalysts, as well as the ensuing MTM reaction mechanisms based on spectroscopic characterizations supported by theory. In particular, we show how integrating complementary spectroscopic tools that probe varying regions of the electromagnetic spectrum can be exceptionally conducive to achieving a comprehensive understanding of the crucial reaction pathways and intermediates. Finally, we provide a critical perspective on future directions to advance the use of MOFs to accomplish the MTM reaction. Copper ; Catalysis ; Metal-organic framework ; Methanol ; Methane ; Anaerobic oxidation of methane ; Materials science ; Nanotechnology ; Combinatorial chemistry ; Chemistry ; Organic chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Lanthanide and Transition Metal Complexes
Authors: Atsuyuki Nakao | Yu Harabuchi | Satoshi Maeda | Koji Tsuda
Source: Journal of Chemical Theory and Computation (article, 2023-01-23)
Field: Materials Science — Materials Chemistry

Exploring the Quantum Chemical Energy Landscape with GNN-Guided Artificial Force Artificial force has been proven useful to get over energy barriers and quickly search a large portion of the energy landscape. This work proposes a method based on graph neural networks to optimize the choice of transformation patterns to examine and accelerate energy landscape exploration. In open search from glutathione, the search efficiency was largely improved in comparison to random selection. We also applied transfer learning from glutathione to tuftsin, resulting in further efficiency gains. Computer science ; Efficient energy use ; Artificial intelligence ; Quantum ; Transformation (genetics) ; Work (physics) ; Machine learning ; Chemistry ; Ecology ; Physics ; Biology Machine Learning in Materials Science ; Spectroscopy and Quantum Chemical Studies ; Quantum many-body systems
Authors: Antón Puga | Emílio Rosales | Marta Pazos | M.Á. Sanromán
Source: Catalysts (article, 2023-03-30)
Field: Chemistry — Electrochemistry

Application of Deep Eutectic Solvents (DES) for the Synthesis of Iron Heterogeneous Catalyst: Application to Sulfamethoxazole Degradation by Advanced Oxidation Processes The development of novel approaches to the remotion of pharmaceuticals in wastewater is a subject of concern due to their effect on living beings and the environment. Advanced oxidation processes and the use of relevant catalysts are feasible treatment alternatives that require further development. The development of suitable heterogeneous catalysts is a necessity. This work proposes the synthesis of an iron catalyst in a deep eutectic solvent (Fe-DES) composed of choline chloride and citric acid, which was physically and chemically characterized using SEM-EDS and TEM, FTIR, RAMAN, XRD and XPS. The characterisation confirmed the presence of iron in the form of hematite. Fe-DES was shown to be a multipurpose catalyst that can be applied in the removal of sulfamethoxazole as a reagent in the Fenton and electro-Fenton processes and as an activator of peroxymonosulfate (PMS) processes. After testing the catalyst with the aforementioned techniques, the best result was achieved by combining these processes in an electro-PMS, with great efficiency achieved by dual activation of the PMS with the catalyst and electric field, attaining total elimination at natural pH in 90 min. Furthermore, the degradation was confirmed by the detection of short-chain carboxylic acids (oxalic, succinic, and acetic) and reduction in toxicity values. These results confirm the suitability of Fe-DES to degrade high-priority pharmaceutical compounds. Catalysis ; Chemistry ; Reagent ; Acetic acid ; Oxalic acid ; Leaching (pedology) ; Chemical engineering ; Hematite ; Nuclear chemistry ; Inorganic chemistry ; Organic chemistry ; Mineralogy Electrochemical Analysis and Applications ; Advanced oxidation water treatment ; Analytical Chemistry and Sensors
Authors: Suneela Arif
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Electric field engineering and modulation of CuBr: a potential material for optoelectronic device applications I-VII semiconductors, well-known for their strong luminescence in the visible region of the spectrum, have become promising for solid-state optoelectronics because inefficient light emission may be engineered/tailored by manipulating electronic bandgaps. Herein, we conclusively reveal electric-field-induced controlled engineering/modulation of structural, electronic and optical properties of CuBr <i>via</i> plane-wave basis set and pseudopotentials (pp) using generalized gradient approximation (GGA). We observed that the electric field (<i>E</i>) on CuBr causes enhancement (0.58 at 0.0 V Å<sup>-1</sup>, 1.58 at 0.05 V Å<sup>-1</sup>, 1.27 at -0.05 V Å<sup>-1</sup>, to 1.63 at 0.1 V Å<sup>-1</sup> and -0.1 V Å<sup>-1</sup>, 280% increase) and triggers modulation (0.78 at 0.5 V Å<sup>-1</sup>) in the electronic bandgap, leading to a shift in behavior from semiconduction to conduction. Partial density of states (PDOS), charge density and electron localization function (ELF) reveal that electric field (<i>E</i>) causes a major shift and leads to Cu-1d, Br-2p, Cu-2s, Cu-3p, and Br-1s orbital contributions in valence and Cu-3p, Cu-2s and Br-2p, Cu-1d and Br-1s conduction bands. We observe the control/shift in chemical reactivity and electronic stability by tuning/tailoring the energy gap between the HOMO and LUMO states, such as an increase in the electric field from 0.0 V Å<sup>-1</sup> → 0.05 V Å<sup>-1</sup> → 0.1 V Å<sup>-1</sup> causes an increase in energy gap (0.78 eV, 0.93 and 0.96 eV), leading to electronic stability and less chemical reactivity and <i>vice versa</i> for further increase in the electric field. Optical reflectivity, refractive index, extinction coefficient, and real and imaginary parts of dielectric and dielectric constants under the applied electric field confirm the controlled optoelectronic modulation. This study offers valuable insights into the fascinating photophysical properties of CuBr <i>via</i> an applied electric field and provides prospects for broad-ranging applications. Electric field ; Band gap ; Semiconductor ; HOMO/LUMO ; Valence (chemistry) ; Density functional theory ; Optoelectronics ; Materials science ; Electronic structure ; Condensed matter physics ; Chemistry ; Physics ; Computational chemistry ZnO doping and properties ; Copper-based nanomaterials and applications ; Semiconductor materials and devices
Authors: Gloria Issa | Martin Kormunda | Oyundari Tumurbaatar | Ágnes Szegedi | Daniela Kovacheva | Daniela Karashanova | Margarita Popova
Source: Nanomaterials (article, 2023-08-26)
Field: Materials Science — Materials Chemistry

Impact of Ce/Zr Ratio in the Nanostructured Ceria and Zirconia Composites on the Selective CO2 Adsorption High surface-area, mesoporous CeO<sub>2</sub>, ZrO<sub>2,</sub> and Ce-Zr composite nanoparticles were developed using the hydrothermal template-assisted synthesis method. Samples were characterized using XRD, N<sub>2</sub> physisorption, TEM, XPS, and FT-IR spectroscopic methods. The CO<sub>2</sub> adsorption ability of the obtained materials was tested under dynamic and equilibrium conditions. A high CO<sub>2</sub> adsorption capacity in CO<sub>2</sub>/N<sub>2</sub> flow or CO<sub>2</sub>/N<sub>2</sub>/H<sub>2</sub>O was determined for all studied adsorbents depending on their composition flow. A higher CO<sub>2</sub> adsorption was registered for Ce-Zr composite nanomaterials due to the presence of strong O<sup>2-</sup> base sites and enriched surface oxygen species. The role of the Ce/Zr ratio is the process of the formation of highly active and selective adsorption sites is discussed. The calculated heat of adsorption revealed the processes of chemisorption and physisorption. Experimental data could be appropriately described by the Yoon-Nelson kinetic model. The composites reused in five adsorption/desorption cycles showed a high stability with a slight decrease in CO<sub>2</sub> adsorption capacities in dry flow and in the presence of water vapor. Physisorption ; Adsorption ; Materials science ; Chemisorption ; Mesoporous material ; Cubic zirconia ; X-ray photoelectron spectroscopy ; Chemical engineering ; Desorption ; Composite number ; Nanomaterials ; Nanoparticle ; Composite material ; Nanotechnology ; Catalysis ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Carbon Dioxide Capture Technologies ; Catalysts for Methane Reforming
Authors: Arnab Kabiraj | Santanu Mahapatra
Source: npj Computational Materials (article, 2023-09-25)
Field: Materials Science — Materials Chemistry

Realizing unipolar and bipolar intrinsic skyrmions in MXenes from high-fidelity first-principles calculations Abstract Magnetic skyrmions, which are topologically protected tiny spin textures, have emerged as information carriers in energy-efficient logic and memory devices. Skyrmions are commonly realized by inducing large Dzyaloshinskii–Moriya interaction (DMI) in the interface of heavy metal heterolayers. With the advent of two-dimensional magnetism, it is being envisioned to host intrinsic skyrmions in a monolayer, which will be free from any interfacial defect and stacking order. Here using high-fidelity exchange-correlation functional-based first-principles calculations, we investigate such a possibility in methodically designed non-centrosymmetric MXene structures. From a search space of about 3000 materials, our customized high-throughput computational pipeline systematically harnesses out-of-the-plane and in-plane magnetism along with strong DMI to realize typical ‘unipolar’ skyrmions in 78 materials and exotic ‘bipolar’ skyrmions in 13 materials. Micromagnetic and atomistic Monte Carlo simulations further reveal that skyrmions in some of these materials may be stable at room temperature without any external magnetic field. Our study may pave the way for the practical realization of skyrmions-based information technology. Skyrmion ; Magnetism ; Condensed matter physics ; Realization (probability) ; Physics ; Spin (aerodynamics) ; Monolayer ; Stacking ; Materials science ; Nanotechnology ; Nuclear magnetic resonance MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications
Authors: Yahaya Saadu Itas | Abdussalam Balarabe Suleiman | Chifu E. Ndikilar | Abdullahi Lawal | Razif Razali | Amina Muhammad Danmadami
Source: Gadau Journal of Pure and Allied Sciences (article, 2023-04-10)
Field: Materials Science — Materials Chemistry

Effects of Ir and B co-doping on H2 adsorption properties of armchair carbon nanotubes using Optical Spectra Analysis for energy storage In this research, DFT+U approach was used to investigate the performance of Iridium (Ir) and Boron (B) co-doped armchair (8, 8) Single-walled Carbon Nanotube (SWCNT). Calculations of the structural electronic and optical spectra analysis of the system under study were carried out using the ab’initio quantum simulations implemented in Quantum ESPRESSO and thermo_pw codes within the popular density functional theory. In the doping process, carbon atoms have been replaced by Ir and B atoms in the SWCNT, the investigations were done on the basis of distance of H2 (d) from the co-doped SWCNT at intervals of 6.12 Å, 6.45 Å and 6.77Å, variations of temperature, variations of external electric field, band gaps, optical adsorptions and binding energy variations were all taken in to account. It is found that Ir/B co-doping in pristine SWCNT significantly enhanced the H2 adsorption capacity of the SWCNT. Furthermore, an increase in temperature decrease the performance ability of the co-doped SWCNT, negative adsorptions intensities were recorded by temperature increase by 650, 700 and 750 0C, this can be termed as exothermic adsorption. Therefore it can be demonstrated that H2 by co-doped SWCNT undergoes endothermic adsorption under ambient temperature and shows exothermic adsorption under higher temperatures. Endothermic process ; Carbon nanotube ; Materials science ; Adsorption ; Density functional theory ; Doping ; Exothermic reaction ; Ab initio ; Exothermic process ; Carbon fibers ; Physical chemistry ; Nanotechnology ; Computational chemistry ; Chemistry ; Organic chemistry ; Optoelectronics ; Composite number ; Composite material Hydrogen Storage and Materials ; Boron and Carbon Nanomaterials Research ; Supercapacitor Materials and Fabrication
Authors: Yuemei Su | Maogang Li | Chunhua Yan | Tianlong Zhang | Hongsheng Tang | Hua Li
Source: Applied Sciences (article, 2023-10-14)
Field: Chemistry — Analytical Chemistry

Quantitative Analysis of Biodiesel Adulterants Using Raman Spectroscopy Combined with Synergy Interval Partial Least Squares (siPLS) Algorithms Biodiesel has emerged as an alternative to traditional fuels with the aim of reducing the impact on the environment. It is produced by the esterification of oleaginous seeds, animal fats, etc., with short-chain alcohols in an alkaline solution, which is one of the most commonly used methods. This increases the oxygen content (from the fatty acids) and promotes the fuel to burn faster and more efficiently. The accurate quantification of biodiesel is of paramount importance to the fuel market due to the possibility of adulteration, which can result in economic losses, engine performance issues and environmental concerns related to corrosion. In response to achieving this goal, in this work, synergy interval partial least squares (siPLS) algorithms in combination with Raman spectroscopy are used for the quantification of the biodiesel content. Different pretreatment methods are discussed to eliminate a large amount of redundant information of the original spectrum. The siPLS technique for extracting feature variables is then used to optimize the input variables after pretreatment, in order to enhance the predictive performance of the calibration model. Finally, the D1-MSC-siPLS calibration model is constructed based on the preprocessed spectra, the selected input variables and the optimized model parameters. Compared with the feature variable selection methods of interval partial least squares (iPLS) and backward interval partial least squares (biPLS), results elucidate that the D1-MSC-siPLS calibration model is superior to the D1-MSC-biPLS and the D1-MSC-iPLS in the quantitative analysis of adulterated biodiesel. The D1-MSC-siPLS calibration model demonstrates better predictive performance compared to the full spectrum PLS model, with the optimal determination coefficient of prediction (R2P) being 0.9899; the mean relative error of prediction (MREP) decreased from 9.51% to 6.31% and the root--mean-squared error of prediction (RMSEP) decreased from 0.1912% (v/v) to 0.1367% (v/v), respectively. The above results indicate that Raman spectroscopy combined with the D1-MSC-siPLS calibration model is a feasible method for the quantitative analysis of biodiesel in adulterated hybrid fuels. Partial least squares regression ; Calibration ; Biodiesel ; Interval (graph theory) ; Feature selection ; Algorithm ; Chemometrics ; Biological system ; Process engineering ; Computer science ; Chemistry ; Mathematics ; Biochemical engineering ; Chromatography ; Engineering ; Artificial intelligence ; Statistics ; Machine learning ; Organic chemistry Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Water Quality Monitoring and Analysis
Authors: Lincan Fang | Xiaomi Guo | Milica Todorović | Patrick Rinke | Xi Chen
Source: Journal of Chemical Information and Modeling (article, 2023-01-16)
Field: Materials Science — Materials Chemistry

Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization Finding low-energy conformers of organic molecules is a complex problem due to the flexibilities of the molecules and the high dimensionality of the search space. When such molecules are on nanoclusters, the search complexity is exacerbated by constraints imposed by the presence of the cluster and other surrounding molecules. To address this challenge, we modified our previously developed active learning molecular conformer search method based on Bayesian optimization and density functional theory. Especially, we have developed and tested strategies to avoid steric clashes between a molecule and a cluster. In this work, we chose a cysteine molecule on a well-studied gold-thiolate cluster as a model system to test and demonstrate our method. We found that cysteine conformers in a cluster inherit the hydrogen bond types from isolated conformers. However, the energy rankings and spacings between the conformers are reordered. Conformational isomerism ; Cluster (spacecraft) ; Bayesian optimization ; Bayesian probability ; Molecule ; Chemistry ; Computational chemistry ; Computer science ; Artificial intelligence ; Organic chemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Machine Learning in Materials Science
Authors: Erwan Paineau | Gilberto Teobaldi | Pablo Jiménez‐Calvo
Source: Global Challenges (article, 2023-12-20)
Field: Materials Science — Biomaterials

Imogolite Nanotubes and Their Permanently Polarized Bifunctional Surfaces for Photocatalytic Hydrogen Production To date, imogolite nanotubes (INTs) have been primarily used for environmental applications such as dye and pollutant degradation. However, imogolite's well-defined porous structure and distinctive electro-optical properties have prompted interest in the system's potential for energy-relevant chemical reactions. The imogolite structure leads to a permanent intrawall polarization arising from the presence of bifunctional surfaces at the inner and outer tube walls. Density functional theory simulations suggest such bifunctionality to encompass also spatially separated band edges. Altogether, these elements make INTs appealing candidates for facilitating chemical conversion reactions. Despite their potential, the exploitation of imogolite's features for photocatalysis is at its infancy, thence relatively unexplored. This perspective overviews the basic physical-chemical and optoelectronical properties of imogolite nanotubes, emphasizing their role as wide bandgap insulator. Imogolite nanotubes have multifaceted properties that could lead to beneficial outcomes in energy-related applications. This work illustrates two case studies demonstrating a step-forward on photocatalytic hydrogen production achieved through atomic doping or metal co-catalyst. INTs exhibit potential in energy conversion and storage, due to their ability to accommodate functions such as enhancing charge separation and influencing the chemical potentials of interacting species. Yet, tapping into potential for energy-relevant application needs further experimental research, computational, and theoretical analysis. Imogolite ; Photocatalysis ; Bifunctional ; Nanotechnology ; Nanotube ; Materials science ; Hydrogen production ; Chemical energy ; Catalysis ; Chemistry ; Aluminosilicate ; Chemical engineering ; Organic chemistry ; Carbon nanotube Clay minerals and soil interactions ; Iron oxide chemistry and applications
Authors: Pierre-Marie Zanetta | Maxwell Drexler | Isabel Barton | T. J. Zega
Source: Microscopy and Microanalysis (article, 2023-01-14)
Field: Chemistry — Inorganic Chemistry

Vanadium Electronic Configuration Determination From L2,3 Transition in V-oxide Compounds and Roscoelite We report on the electronic structure of vanadium in synthetic V-oxides and in natural roscoelite (V-rich phyllosilicate). This study applied electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM), combined with first-principle calculations, to (1) establish relationships between the V oxidation state and EELS L2,3 features and (2) better constrain the oxidation state and crystallographic siting of V in roscoelite, with implications for other V-bearing phyllosilicates. Both EELS measurements and band structure calculations show that the EELS L2/L3 ratio increases as the oxidation state of V increases. We establish a quantitative relationship between the V L2,3 near-edge structure and the V oxidation state by normalizing the L2 maximum peak intensity to the L3 peak intensity. By applying this method to roscoelite, we find that it hosts a mix of trivalent and tetravalent V distributed between the octahedral and tetrahedral sites with a V4+/ΣV = 0.6 ± 0.1. This relationship is applicable to measurements of V oxidation states in oxide and phyllosilicate minerals, which is useful for constraining the conditions of rock and mineral formation and has potential implications for metal extraction from phyllosilicate ores. Vanadium ; Oxidation state ; Vanadium oxide ; Oxide ; Electron energy loss spectroscopy ; Transition metal ; Octahedron ; Scanning transmission electron microscopy ; Metal ; Spectroscopy ; Transmission electron microscopy ; Analytical Chemistry (journal) ; Materials science ; Electron configuration ; Crystallography ; Chemistry ; Inorganic chemistry ; Crystal structure ; Nanotechnology ; Metallurgy ; Ion ; Physics Radioactive element chemistry and processing ; Metal Extraction and Bioleaching ; Geological and Geochemical Analysis