jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ahmed H. Mangood | Ali H. Gemeay | Mohamed M. Abdel-Galeil | Eman Sh. Salama | R. El-Shater
Source: Environmental Science and Pollution Research (article, 2023-05-05)
Field: Materials Science — Materials Chemistry

Evaluation of synergistic approach of spinel cadmium–copper nanoferrites as magnetic catalysts for promoting wastewater decontamination: Impact of Ag ions doping Metal substitution is an efficient strategy to improve the catalytic activity of ferrite-based catalysts. In this study, Cd<sub>0.5</sub>Cu<sub>0.5-x</sub>Ag<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> (where 0 ≤ x ≤ 0.5) ferrites were fabricated via a simple co-precipitation method. The influence of the silver ions on the structural, magnetic, and catalytic characteristics of the spinel nanoparticles, as well as on their morphology, was examined. X-ray diffractograms revealed a crystalline cubic spinel structure with crystallite sizes in the nanoregime (7-15 nm). The saturation magnetization reduced from 29.8 to 2.80 emu as the Ag<sup>+</sup> doping increased. Two prominent absorption bands were visible in Fourier-transform infrared spectra at 600 cm<sup>-1</sup> and 400 cm<sup>-1</sup>, respectively, and they belonged to the tetrahedral (A) and octahedral (B) sites. The samples were then used as catalysts for the oxidative breakdown of the typical organic contaminant indigo carmine dye (IC). The catalytic process followed the first-order kinetic model, and the rate constant increased from 0.007 to 0.023 min<sup>-1</sup> with increasing of Ag<sup>+</sup> doping. Cd<sub>0.5</sub>Cu<sub>0.5-x</sub>Ag<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> exhibited excellent catalytic performance in the pH range of 2-11, which means that they are promising efficient and stable materials for Fenton-based alkaline wastewater treatment. Finally, the pathway includes, HO<sup>•</sup>, HO<sub>2</sub><sup>-•</sup>, and O<sub>2</sub><sup>-</sup>• as oxidants resulted from the synergistic effects of Fe<sup>3+</sup>, Cu<sup>2+</sup>, and Ag<sup>+</sup>, with H<sub>2</sub>O<sub>2</sub> and surface hydroxyl groups have been proposed. Spinel ; Catalysis ; Indigo carmine ; Crystallite ; Fourier transform infrared spectroscopy ; Materials science ; Copper ; Coprecipitation ; Inorganic chemistry ; Doping ; Nuclear chemistry ; Analytical Chemistry (journal) ; Chemistry ; Chemical engineering ; Metallurgy Magnetic Properties and Synthesis of Ferrites ; Nanomaterials for catalytic reactions ; Iron oxide chemistry and applications
Authors: Feilong Wang | Meiling Xu | Shuyi Lin | Jian Hao | Yanchao Wang | Hong Jian Zhao | Yinwei Li
Source: PRX Energy (article, 2023-08-24)
Field: Materials Science — Materials Chemistry

<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:msub><mml:mi>Be</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow></mml:mrow><mml:mn>5</mml:mn></mml:msub></mml:math> Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries Structure prediction methods and first-principles calculations are combined to propose a Dirac anode material for potassium ion batteries, namely a thermodynamically stable Be${}_{2}$C${}_{5}$ monolayer. Scroll ; Algorithm ; Artificial intelligence ; Computer science ; Computer graphics (images) ; Mathematics ; Engineering ; Mechanical engineering MXene and MAX Phase Materials ; Graphene research and applications ; Inorganic Chemistry and Materials
Authors: J. Catalá | Andrey A. Kistanov | Yang Bai | Harishchandra Singh | Wei Cao
Source: npj 2D Materials and Applications (article, 2023-07-08)
Field: Materials Science — Materials Chemistry

Theoretical prediction and shape-controlled synthesis of two-dimensional semiconductive Ni3TeO6 Abstract Current progress in two-dimensional (2D) materials explorations leads to constant specie enrichments of possible advanced materials down to two dimensions. The metal chalcogenide-based 2D materials are promising grounds where many adjacent territories are waiting to be explored. Here, a stable monolayer Ni 3 TeO 6 (NTO) structure was computationally predicted and its stacked 2D nanosheets experimentally synthesized. Theoretical design undergoes featuring coordination of metalloid chalcogen, slicing the bulk structure, geometrical optimizations and stability study. The predicted layered NTO structure is realized in nanometer-thick nanosheets via a one-pot shape-controlled hydrothermal synthesis. Compared to the bulk, the 2D NTO own a lowered bandgap energy, more sensitive wavelength selectivity and an emerging photocatalytic hydrogen evolution ability under visible light. Beside a new 2D NTO with the optoelectrical and photocatalytic merits, its existing polar space group, structural specification, and design route are hoped to benefit 2D semiconductor innovations both in species enrichment and future applications. Chalcogenide ; Chalcogen ; Materials science ; Photocatalysis ; Semiconductor ; Monolayer ; Nanotechnology ; Band gap ; Slicing ; Nanometre ; Optoelectronics ; Catalysis ; Computer science ; Crystallography ; Composite material ; Chemistry 2D Materials and Applications ; Advanced Photocatalysis Techniques ; Quantum Dots Synthesis And Properties
Authors: Yashi Qiu | Zhaoying Wu | Jiali Wang | Chao Zhang | Heye Zhang
Source: Materials (review, 2023-02-25)
Field: Materials Science — Materials Chemistry

Introduction of Materials Genome Technology and Its Applications in the Field of Biomedical Materials Traditional research and development (R&D) on biomedical materials depends heavily on the trial and error process, thereby leading to huge economic and time burden. Most recently, materials genome technology (MGT) has been recognized as an effective approach to addressing this problem. In this paper, the basic concepts involved in the MGT are introduced, and the applications of MGT in the R&D of metallic, inorganic non-metallic, polymeric, and composite biomedical materials are summarized; in view of the existing limitations of MGT for R&D of biomedical materials, potential strategies are proposed on the establishment and management of material databases, the upgrading of high-throughput experimental technology, the construction of data mining prediction platforms, and the training of relevant materials talents. In the end, future trend of MGT for R&D of biomedical materials is proposed. Process (computing) ; Field (mathematics) ; Computer science ; Nanotechnology ; Engineering ; Systems engineering ; Materials science ; Manufacturing engineering Machine Learning in Materials Science ; Molecular Biology Techniques and Applications ; Anodic Oxide Films and Nanostructures
Authors: Bumju Kwak | Ji‐Won Park | Tae-Won Kang | Jeonghee Jo | Byunghan Lee | Sungroh Yoon
Source: ACS Omega (article, 2023-10-09)
Field: Materials Science — Materials Chemistry

GeoT: A Geometry-Aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation Learning In recent years, molecular representation learning has emerged as a key area of focus in various chemical tasks. However, many existing models fail to fully consider the geometric information on molecular structures, resulting in less intuitive representations. Moreover, the widely used message passing mechanism is limited to providing the interpretation of experimental results from a chemical perspective. To address these challenges, we introduce a novel transformer-based framework for molecular representation learning, named the geometry-aware transformer (GeoT). The GeoT learns molecular graph structures through attention-based mechanisms specifically designed to offer reliable interpretability as well as molecular property prediction. Consequently, the GeoT can generate attention maps of the interatomic relationships associated with training objectives. In addition, the GeoT demonstrates performance comparable to that of MPNN-based models while achieving reduced computational complexity. Our comprehensive experiments, including an empirical simulation, reveal that the GeoT effectively learns chemical insights into molecular structures, bridging the gap between artificial intelligence and molecular sciences. Interpretability ; Computer science ; Molecular graph ; Bridging (networking) ; Artificial intelligence ; Property (philosophy) ; Theoretical computer science ; Machine learning ; Graph Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Gabriel Perli | Celso Y. Okada | Charlotte Michelin | Younes El Omari | Jean‐François Gérard | Jannick Duchet‐Rumeau | Sébastien Livi
Source: Composites Part B Engineering (article, 2023-07-13)
Field: Materials Science — Polymers and Plastics

Design for disassembly of composites and thermoset by using cleavable ionic liquid monomers as molecular building blocks Thermosetting polymer ; Epoxy ; Materials science ; Monomer ; Composite material ; Ionic liquid ; Thermal stability ; Composite number ; Polymer ; Aerogel ; Chemical engineering ; Organic chemistry ; Catalysis ; Chemistry Polymer composites and self-healing ; Fiber-reinforced polymer composites ; Polymer Nanocomposites and Properties
Authors: Lucas W. Souza | Beck Miller | Ryan C. Cammarota | Anna Lo | Ixchel Lopez | Yuan‐Shin Shiue | Benjamin D. Bergstrom | Sarah N. Dishman | James C. Fettinger | Matthew S. Sigman | Jared T. Shaw
Source: ACS Catalysis (article, 2023-12-11)
Field: Chemistry — Organic Chemistry

Deconvoluting Nonlinear Catalyst–Substrate Effects in the Intramolecular Dirhodium-Catalyzed C–H Insertion of Donor/Donor Carbenes Using Data Science Tools Interactions between catalysts and substrates can be highly complex and dynamic, often complicating the development of models to either predict or understand such processes. A dirhodium(II)-catalyzed C-H insertion of donor/donor carbenes into 2-alkoxybenzophenone substrates to form benzodihydrofurans was selected as a model system to explore nonlinear methods to achieve a mechanistic understanding. We found that the application of traditional methods of multivariate linear regression (MLR) correlating DFT-derived descriptors of catalysts and substrates leads to poorly performing models. This inspired the introduction of nonlinear descriptor relationships into modeling by applying the sure independence screening and sparsifying operator (SISSO) algorithm. Based on SISSO-generated descriptors, a high-performing MLR model was identified that predicts external validation points well. Mechanistic interpretation was aided by the deconstruction of feature relationships using chemical space maps, decision trees, and linear descriptors. Substrates were found to have a strong dependence on steric effects for determining their innate cyclization selectivity preferences. Catalyst reactive site features can then be matched to product features to tune or override the resultant diastereoselectivity within the substrate-dictated ranges. This case study presents a method for understanding complex interactions often encountered in catalysis by using nonlinear modeling methods and linear deconvolution by pattern recognition. Intramolecular force ; Catalysis ; Substrate (aquarium) ; Chemistry ; Insertion reaction ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Biology Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Jatinder Pal Singh | Yogita Sharma
Source: Journal of Electrochemical Science and Engineering (article, 2023-02-19)
Field: Materials Science — Biomaterials

Corrosion cracking in Mg alloys based bioimplants Recently, magnesium alloys have garnered a lot of interest as a potentially useful material for applications involving biodegradable implants. Cracking or fracture of metal-based implants under the combined action of corrosion and mechanical stresses, namely stress corrosion cracking (SCC) is an obviously critical criterion before any new material might be deployed as implants. Cracking or fracture of metal-based implants occurs under the simultaneous action of corrosion and mechanical stresses. This article gives a review of the existing literature on the SCC of magnesium alloys in corrosive environments, including simulated body fluid and the accompanying fracture process. It also indicates the knowledge gap that exists in this area of research. In addition, a high-level review of the preventative measures that may be taken to avoid potential corrosion fatigue failures in magnesium alloys is provided. Materials science ; Corrosion ; Cracking ; Metallurgy ; Stress corrosion cracking ; Corrosion fatigue ; Magnesium ; Fracture (geology) ; Environmental stress fracture ; Fatigue cracking ; Stress (linguistics) ; Composite material Magnesium Alloys: Properties and Applications ; Corrosion Behavior and Inhibition ; Aluminum Alloys Composites Properties
Authors: Roja Rahmani | Alexander P. Lyubartsev
Source: Nanomaterials (article, 2023-08-02)
Field: Materials Science — Surfaces, Coatings and Films

Biomolecular Adsorprion at ZnS Nanomaterials: A Molecular Dynamics Simulation Study of the Adsorption Preferences, Effects of the Surface Curvature and Coating The understanding of interactions between nanomaterials and biological molecules is of primary importance for biomedical applications of nanomaterials, as well as for the evaluation of their possible toxic effects. Here, we carried out extensive molecular dynamics simulations of the adsorption properties of about 30 small molecules representing biomolecular fragments at ZnS surfaces in aqueous media. We computed adsorption free energies and potentials of mean force of amino acid side chain analogs, lipids, and sugar fragments to ZnS (110) crystal surface and to a spherical ZnS nanoparticle. Furthermore, we investigated the effect of poly-methylmethacrylate (PMMA) coating on the adsorption preferences of biomolecules to ZnS. We found that only a few anionic molecules: aspartic and glutamic acids side chains, as well as the anionic form of cysteine show significant binding to pristine ZnS surface, while other molecules show weak or no binding. Spherical ZnS nanoparticles show stronger binding of these molecules due to binding at the edges between different surface facets. Coating of ZnS by PMMA changes binding preferences drastically: the molecules that adsorb to a pristine ZnS surface do not adsorb on PMMA-coated surfaces, while some others, particularly hydrophobic or aromatic amino-acids, show high binding affinity due to binding to the coating. We investigate further the hydration properties of the ZnS surface and relate them to the binding preferences of biomolecules. Adsorption ; Biomolecule ; Nanomaterials ; Molecule ; Coating ; Nanoparticle ; Molecular dynamics ; Protein adsorption ; Materials science ; Chemical engineering ; Chemistry ; Nanotechnology ; Organic chemistry ; Computational chemistry Polymer Surface Interaction Studies ; Quantum Dots Synthesis And Properties ; Nanoparticle-Based Drug Delivery
Authors: Erwei Huang | Ping Liu
Source: The Journal of Physical Chemistry Letters (review, 2023-07-17)
Field: Materials Science — Materials Chemistry

Theoretical Perspective of Promoting Direct Methane-to-Methanol Conversion at Complex Metal Oxide–Metal Interfaces Direct methane conversion to methanol has been considered as an effective and economic way to address greenhouse effects and the current high demand for methanol in industry. However, the process has long been challenging due to lack of viable catalysts to compromise the activation of methane that typically occurs at high temperatures and retaining of produced methanol that requires mild conditions. This Perspective demonstrates an effective strategy to promote direct methane to methanol conversion by engineering the active sites and chemical environments at complex metal oxide - copper oxide - copper interfaces. Such effort strongly depends on extensive theoretical studies by combining density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations to provide in-depth understanding of reaction mechanism and active sites, which build a strong basis to enable the identification of design principles and advance the catalyst optimization for selective CH<sub>4</sub>-to-CH<sub>3</sub>OH conversion. Methanol ; Methane ; Catalysis ; Oxide ; Kinetic Monte Carlo ; Anaerobic oxidation of methane ; Density functional theory ; Copper ; Chemistry ; Metal ; Materials science ; Nanotechnology ; Chemical engineering ; Chemical physics ; Monte Carlo method ; Computational chemistry ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Daniel J. Kowalski | Catriona M. MacGregor | De‐Liang Long | Nicola L. Bell | Leroy Cronin
Source: Journal of the American Chemical Society (article, 2023-01-17)
Field: Materials Science — Materials Chemistry

Automated Library Generation and Serendipity Quantification Enables Diverse Discovery in Coordination Chemistry Library generation experiments are a key part of the discovery of new materials, methods, and models in chemistry, but the question of how to generate high quality libraries to enable discovery is nontrivial. Herein, we use coordination chemistry to demonstrate the automation of many of the workflows used for library generation in automated hardware including the Chemputer. First, we explore the target-oriented synthesis of three influential coordination complexes, to validate key synthetic operations in our system; second, the generation of focused libraries in chemical and process space; and third, the development of a new workflow for prospecting library formation. This involved Bayesian optimization using a Gaussian process as surrogate model combined with a metric for novelty (or serendipity) quantification based on mass spectrometry data. In this way, we show directed exploration of a process space toward those areas with rarer observations and build a picture of the diversity in product distributions present across the space. We show that this effectively "engineers" serendipity into our search through the unexpected appearance of acetic anhydride, formed <i>in situ</i>, and solvent degradation products as ligands in an isolable series of three Co(III) anhydride complexes. Serendipity ; Chemistry ; Workflow ; Chemical space ; Key (lock) ; Automation ; Nanotechnology ; Biochemical engineering ; Computer science ; Combinatorial chemistry ; Drug discovery ; Engineering ; Database Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Mohamed Barhoumi | Jing Liu | Georgios Lefkidis | Wolfgang Hübner
Source: The Journal of Chemical Physics (article, 2023-08-28)
Field: Materials Science — Materials Chemistry

Ultrafast control of laser-induced spin-dynamics scenarios on two-dimensional Ni3@C63H54 magnetic system The concept of building logically functional networks employing spintronics or magnetic heterostructures is becoming more and more popular today. Incorporating logical segments into a circuit needs physical bonds between the magnetic molecules or clusters involved. In this framework, we systematically study ultrafast laser-induced spin-manipulation scenarios on a closed system of three carbon chains to which three Ni atoms are attached. After the inclusion of spin-orbit coupling and an external magnetic field, different ultrafast spin dynamics scenarios involving spin-flip and long-distance spin-transfer processes are achieved by various appropriately well-tailored time-resolved laser pulses within subpicosecond timescales. We additionally study the various effects of an external magnetic field on spin-flip and spin-transfer processes. Moreover, we obtain spin-dynamics processes induced by a double laser pulse, rather than a single one. We suggest enhancing the spatial addressability of spin-flip and spin-transfer processes. The findings presented in this article will improve our knowledge of the magnetic properties of carbon-based magnetic molecular structures. They also support the relevant experimental realization of spin dynamics and their potential applications in future molecular spintronics devices. Spintronics ; Spin engineering ; Spin (aerodynamics) ; Ultrashort pulse ; Spinplasmonics ; Realization (probability) ; Magnetic field ; Spin-flip ; Physics ; Laser ; Spin polarization ; Condensed matter physics ; Chemical physics ; Spin Hall effect ; Materials science ; Ferromagnetism ; Quantum mechanics ; Electron Diamond and Carbon-based Materials Research ; Laser-Matter Interactions and Applications ; Quantum optics and atomic interactions
Authors: Sherniyaz Kabdushev | Grigoriy A. Mun | Ibragim Suleimenov | Adilet Alikulov | Ramazan Shaikhutdinov | Eldar Kopishev
Source: Polymers (article, 2023-08-29)
Field: Chemistry — Organic Chemistry

Formation of Hydrophobic–Hydrophilic Associates in the N-Vinylpyrrolidone and Vinyl Propyl Ether Copolymer Aqueous Solutions Utilizing turbidimetry data, an examination is conducted on the behavior of solutions containing N-vinylpyrrolidone and vinyl propyl ether copolymer within a temperature range coinciding with the occurrence of a phase transition. The investigation reveals that within specific conditions prevailing in this domain, the emergence of entities denoted as hydrophobic-hydrophilic associates is conceivable. These entities are characterized by the presence of a relatively dense core, upheld by hydrophobic interplays, and they are proficient in effectively dispersing irradiation within the optical spectrum. Encircling this core is a hydrophilic periphery that impedes the formation of insoluble precipitates. The development of such associates transpires when hydrophobic interactions have attained a discernible prominence, although they remain inadequate to counteract the forces that drive the expansion of macromolecular coils. Under these circumstances, the energetically favored course of action entails the constitution of a core for the aforementioned associates, involving discrete segments from diverse macromolecules. Notably, the introduction of an additional constituent (ethanol) to the solution, which selectively mitigates hydrophobic interactions, serves to stabilize the hydrophobic-hydrophilic associations. Copolymer ; Aqueous solution ; Vinyl ether ; N-Vinylpyrrolidone ; Polymer chemistry ; Ether ; Materials science ; Chemistry ; Organic chemistry ; Polymer Advanced Polymer Synthesis and Characterization ; Surfactants and Colloidal Systems ; Microfluidic and Capillary Electrophoresis Applications