jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Feng Zhang | J. Zhang | Dangqi Fang | Yanxing Zhang | Dawei Wang
Source: Journal of Physics Condensed Matter (article, 2023-12-13)
Field: Materials Science — Materials Chemistry

Unusual magnetic interaction in CrTe: insights from machine-learning and empirical models Chromium telluride (CrTe) has received much attention due to its small magnetic anisotropy, which hosts the potential for complex magnetic structures. However, its magnetic properties have been relatively unexplored with numerical simulations, as the magnetic interactions inside are quite unusual. In this study, we employ both a machine-learning model and an empirical model to investigate the magnetic phase transitions of bulk and monolayer CrTe, revealing the existence of unusual magnetic interaction, which can be captured by the machine-learning model but not the simple empirical model. Furthermore, our results also demonstrate that magnetic moments further apart exhibit stronger interactions than those in closer proximity, deviating from typical behavior. Magnetic anisotropy ; Condensed matter physics ; Magnetic moment ; Monolayer ; Magnetic structure ; Anisotropy ; Computer science ; Materials science ; Physics ; Magnetic field ; Nanotechnology ; Optics ; Magnetization ; Quantum mechanics Machine Learning in Materials Science ; Magnetic and transport properties of perovskites and related materials ; Advanced Semiconductor Detectors and Materials
Authors: Yundong Wang | Yijun Chen | Meina Cheng | Xin Liu
Source: TURKISH JOURNAL OF CHEMISTRY (article, 2023-12-29)
Field: Materials Science — Materials Chemistry

Accelerated iron valence cycling in Fenton system using activated hydrogen enhanced by MIL-100(Fe) modified by nano-Pd0 Particle In this paper, a novel Fenton reaction system which was called MHACF-MIL-100(Fe) was constructed. In this system, based on active hydrogen-accelerated Fe<sup>III</sup> reduction, the hydroxyl radical was continuously produced with a trace amount of total iron. The MIL-100(Fe) modified with the nano-Pd<sup>0</sup> particle could be used to activate the H<sub>2</sub>. Under normal temperature and pressure, the target organic pollutants, such as sulfamethazine and 4-chloro phenol, could be degraded fast. In the condition of initial aqueous solution pH 3, 2 g L<sup>-1</sup> dosage of MIL-100(Fe) catalyst loaded with nano-Pd<sup>0</sup>, Pd/MIL-100(Fe), 20 mM 30 wt% hydrogen peroxide, 25 μM ferrous chloride and 60 mL H<sub>2</sub> min<sup>-1</sup>, 97.8% of sulfamethazine and 100% 4-chloro phenol could be degraded within only 5 min, respectively. Although the surface of the catalyst exhibited more obvious defects and roughness after 5 consecutive destructive experiment cycles, its basic structure could be maintained. The removal efficiency could be maintained at least more than 79% (sulfamethazine) and 94% (4-chloro phenol). That may be mainly attributed to the degradation of hydroxyl radical. Chemistry ; Nano- ; Valence (chemistry) ; Hydrogen ; Cycling ; Chemical engineering ; Particle size ; Inorganic chemistry ; Metallurgy ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Advanced oxidation water treatment ; Electrocatalysts for Energy Conversion
Authors: Mihaela Bîrdeanu | Ion Fratilescu | Camelia Epuran | Liviu Mocanu | Cătălin Ianăşi | Anca Lascu | Eugenia Făgădar-Cosma
Source: International Journal of Molecular Sciences (article, 2023-05-17)
Field: Materials Science — Materials Chemistry

Nanomaterials Based on Collaboration with Multiple Partners: Zn3Nb2O8 Doped with Eu3+ and/or Amino Substituted Porphyrin Incorporated in Silica Matrices for the Discoloration of Methyl Red Designing appropriate materials destined for the removal of dyes from waste waters represents a great challenge for achieving a sustainable society. Three partnerships were set up to obtain novel adsorbents with tailored optoelectronic properties using silica matrices, Zn<sub>3</sub>Nb<sub>2</sub>O<sub>8</sub> oxide doped with Eu<sup>3+</sup>, and a symmetrical amino-substituted porphyrin. The pseudo-binary oxide with the formula Zn<sub>3</sub>Nb<sub>2</sub>O<sub>8</sub> was obtained by the solid-state method. The doping of Zn<sub>3</sub>Nb<sub>2</sub>O<sub>8</sub> with Eu<sup>3+</sup> ions was intended in order to amplify the optical properties of the mixed oxide that are highly influenced by the coordination environment of Eu<sup>3+</sup> ions, as confirmed by density functional theory (DFT) calculations. The first proposed silica material, based solely on tetraethyl orthosilicate (TEOS) with high specific surface areas of 518-726 m<sup>2</sup>/g, offered better performance as an adsorbent than the second one, which also contained 3-aminopropyltrimethoxysilane (APTMOS). The contribution of amino-substituted porphyrin incorporated into silica matrices resides both in providing anchoring groups for the methyl red dye and in increasing the optical properties of the whole nanomaterial. Two different types of methyl red adsorption mechanisms can be reported: one based on surface absorbance and one based on the dye entering the pores of the adsorbents due to their open groove shape network. Porphyrin ; Adsorption ; Nanomaterials ; Tetraethyl orthosilicate ; Materials science ; Oxide ; Doping ; Absorbance ; Density functional theory ; Photochemistry ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Organic chemistry ; Nanotechnology ; Optoelectronics ; Chromatography ; Computational chemistry Luminescence and Fluorescent Materials ; Conducting polymers and applications ; Analytical Chemistry and Sensors
Authors: Jordan Gribben | Timothy Wilson | Mark E. Eberhart
Source: Molecules (article, 2023-02-12)
Field: Materials Science — Materials Chemistry

Unicorns, Rhinoceroses and Chemical Bonds The nascent field of computationally aided molecular design will be built around the ability to make computation useful to synthetic chemists who draw on their empirically based chemical intuition to synthesize new and useful molecules. This fact poses a dilemma, as much of existing chemical intuition is framed in the language of chemical bonds, which are pictured as possessing physical properties. Unfortunately, it has been posited that calculating these bond properties is impossible because chemical bonds do not exist. For much of the computationalchemistry community, bonds are seen as mythical-the unicorns of the chemical world. Here, we show that this is not the case. Using the same formalism and concepts that illuminated the atoms in molecules, we shine light on the bonds that connect them. The real space analogue of the chemical bond becomes the bond bundle in an extended quantum theory of atoms in molecules (QTAIM). We show that bond bundles possess all the properties typically associated with chemical bonds, including an energy and electron count. In addition, bond bundles are characterized by a number of nontraditional attributes, including, significantly, a boundary. We show, with examples drawn from solid state and molecular chemistry, that the calculated properties of bond bundles are consistent with those that nourish chemical intuition. We go further, however, and show that bond bundles provide new and quantifiable insights into the structure and properties of molecules and materials. Chemical bond ; Molecule ; Chemical space ; Bond ; Sextuple bond ; Chemical physics ; Chemistry ; Quadruple bond ; Computational chemistry ; Intuition ; Atoms in molecules ; Bond order ; Theoretical physics ; Bond length ; Physics ; Epistemology ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; History and advancements in chemistry
Authors: Thomas W. Chamberlain | Yasmine | Claire T. Coulthard | Guy J. Clarkson | Volkan Degirmenci | Yuni Krisyuningsih Krisnandi | Richard I. Walton
Source: CrystEngComm (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Optimised synthesis and further structural diversity of ytterbium benzene-1,4-dicarboxylate MOFs The synthesis of coordination polymers from a single metal cation and a bridging ligands with small changes in reaction conditions yields a set of distinct materials; their hydrothermal stability is related to their structural characteristics. Ytterbium ; Bridging (networking) ; Hydrothermal reaction ; Hydrothermal circulation ; Benzene ; Hydrothermal synthesis ; Polymer ; Metal ; Materials science ; Chemistry ; Nanotechnology ; Combinatorial chemistry ; Chemical engineering ; Organic chemistry ; Computer science ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Carbon dioxide utilization in catalysis ; Inorganic Chemistry and Materials
Authors: Ángel Darío González-Delgado | Miguel Ramos-Olmos | Nórida Pájaro-Gómez
Source: Materials (article, 2023-10-28)
Field: Materials Science — Polymers and Plastics

Bibliometric and Co-Occurrence Study of Process System Engineering (PSE) Applied to the Polyvinyl Chloride (PVC) Production PVC is widely used in packaging, electrical insulation, and medical devices due to its versatility owing to its resistance, incombustible and barrier properties as well as affordable cost. In the present study, bibliometric and co-occurrence analyses are proposed to identify trends, gaps, future directions, and challenges regarding process system engineering (PSE) applied to the production process of PVC using VOSviewer as a tool for analyzing the data obtained from SCOPUS. A mapping of different topics alluding to simulation of PVC production was provided to gain a better insight into the development of the topic and its progression. The findings indicate that the literature on this topic falls into five different clusters: modeling and simulation of PVC production, process control and optimization, and optimization strategies of the process. From a co-occurrence study we identified that mathematics and statistics applied to polymer chemistry, separation phenomena, and polymer production are the main areas of interest for further research. The trends suggest that Monte Carlo and numerical simulation can contribute to a deeper understanding of PVC's properties and behavior. In addition, the focus on plastics and microplastics reflects concerns about the environmental impact. A bibliometric study evidenced that PSE provides the tools for improvement in PVC production processes by employing advanced process engineering techniques. Modelling and new algorithms for simulation methods of continuous polymerization processes are important to enhance accuracy and efficiency across various applications. The study also proposes a research agenda for future researchers working in the field of the use of PSE applied to the PVC production process. Process (computing) ; Production (economics) ; Polyvinyl chloride ; Computer science ; Process engineering ; Biochemical engineering ; Environmental science ; Manufacturing engineering ; Operations research ; Materials science ; Engineering Polymer Science and PVC ; Chemistry and Chemical Engineering ; Recycling and Waste Management Techniques
Authors: А. К. Жармагамбетова | Eldar T. Talgatov | Assemgul S. Auyezkhanova | Farida U. Bukharbayeva | Aigul I. Jumekeyeva
Source: Catalysts (article, 2023-10-28)
Field: Chemistry — Organic Chemistry

Polysaccharide-Stabilized PdAg Nanocatalysts for Hydrogenation of 2-Hexyn-1-ol We used a new one-pot green technique to prepare polysaccharide-based Pd and PdAg nanocatalysts. Catalysts were obtained using a sequentially supporting natural polymer (2-hydroxyethyl cellulose (HEC), chitosan (Chit), pectin (Pec)) and metals on zinc oxide. Nanocatalysts based on a polysaccharide were studied using various physicochemical methods (IR spectroscopy, transmission electron microscopy, X-ray powder diffraction, etc.). The catalyst characterization results indicated the complete adsorption of polysaccharides and metal ions onto the inorganic support (ZnO). We demonstrated the formation of polysaccharide-stabilized Pd nanoparticles with a size of ~2 nm. Metal nanoparticles were uniformly located on the surface of polysaccharide-modified zinc oxide. The synthesized catalysts were tested using liquid-phase hydrogenation of 2-hexyn-1-ol under mild conditions (0.1 MPa, 40 °C). Close conversion values of 2-hexyn1-ol were obtained for all the developed catalysts. The selectivity for cis-hexen-1-ol of the polysaccharide-based PdAg nanocatalysts varied as follows: PdAg-HEC/ZnO &gt; PdAg-Pec/ZnO &gt; PdAg-Chit/ZnO. A similar correlation was obtained in the presence of monometallic Pd-polysaccharide/ZnO catalysts. We determined the optimum reaction temperature and catalyst loading for PdAg catalysts modified using HEC and Chit (40 °C, 0.05 g). Nanomaterial-based catalyst ; Catalysis ; Chemistry ; Polysaccharide ; Nanoparticle ; Zinc ; Nuclear chemistry ; Chemical engineering ; Metal ; Cellulose ; Inorganic chemistry ; Materials science ; Organic chemistry Nanomaterials for catalytic reactions ; Catalysis for Biomass Conversion ; Catalytic Processes in Materials Science
Authors: Yuchen Wei | Qinggong Ji | Kai Wang | Jian Zhang | Jinfen Niu | Xiaojiao Yu
Source: Molecules (article, 2023-11-13)
Field: Materials Science — Materials Chemistry

Preparation and Photoelectric Properties of Pr-Doped p-Cu2O Thin Films Photocatalyst Based on Energy Band Structure Regulation A Pr-doped p-Cu<sub>2</sub>O thin film was prepared on indium tin oxide conductive glass by electrochemical deposition; the effect of Pr doping on the structure, morphology, and physicochemical properties of p-Cu<sub>2</sub>O was investigated. The results show that with the increase in Pr doping amount, the particle size of p-Cu<sub>2</sub>O increases, the absorption boundary redshifts, and the band-gap width decreases. Pr doping increases the flat band potential and carrier concentration of p-Cu<sub>2</sub>O; when the doping amount is 1.2 mM, the carrier concentration reaches 1.14 × 1024 cm<sup>-3</sup>. Compared with pure p-Cu<sub>2</sub>O, the charge transfer resistance of Pr-doped p-Cu<sub>2</sub>O decreases and the photocurrent and open circuit voltage increase, indicating that the carrier transfer rate is accelerated, and the separation efficiency of photogenerated electrons and holes is effectively improved. The result of a norfloxacin photocatalytic degradation experiment showed that the degradation rate of norfloxacin increased from 52.3% to 76.2% and Pr doping effectively improved the photocatalytic performance of p-Cu<sub>2</sub>O. The main reasons for enhancing the photocatalytic performance are that the band gap of Pr-doped p-Cu<sub>2</sub>O decreases, the Fermi level of Cu<sub>2</sub>O is closer to the valence band position, the hole concentration near the valence band, and the oxidation capacity increases, and more h<sup>+</sup> oxidize norfloxacin molecules. In addition, the Pr in Pr-Cu<sub>2</sub>O acts as a conductor to guide electrons on the guide band to the crystal surface, which increases the contact between photogenerated electrons and dissolved oxygen, which is conducive to the formation of the active species ·O<sub>2</sub><sup>-</sup> and can effectively reduce the recombination of photogenerated carriers. In the process of photocatalytic degradation of norfloxacin, the main active species are ·O<sub>2</sub><sup>-</sup>, ·OH, and h<sup>+</sup>, which play auxiliary roles. TOC tests show that the norfloxacin molecules can be effectively degraded into small molecule organic matter, CO<sub>2</sub>, and H<sub>2</sub>O in the presence of Pr-doped p-Cu<sub>2</sub>O. Doping ; Materials science ; Band gap ; Photocatalysis ; Fermi level ; Photocurrent ; Analytical Chemistry (journal) ; Electron hole ; Optoelectronics ; Electron ; Chemistry ; Catalysis Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; ZnO doping and properties
Authors: Valerii Kotok | Peter Ondrejka | Miroslav Mikolášek | Michaela Sojková | Patrik Novák | M. Gregor | Vadym Кovalenko | К.М. Sukhyy
Source: Coatings (article, 2023-01-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Facile Two-Step PVP-Assisted Deposition of Co-Activated Nanosized Nickel Hydroxide Directly on a Substrate for Large-Scale Production of Supercapacitor Electrodes The self-decomposition reaction of the nickel ammonia complex was used for the nickel hydroxide formation on the nickel foam with further modification in several ways. The addition of polyvinyl pyrrolidone (PVP) and the electrochemical or chemical activation with cobalt hydroxide was used to modify the formation method. In all cases, structures with Ni(OH)2 nanoflakes were formed. It was found that the flower-like particles of Co(OH)2 were precipitated during chemical activation among the nanoflakes. It was shown that the presence of PVP during the nickel ammonia complex decomposition suppressed the highly branched particles. The absence of the highly branched particles increased the capacitive properties of the formed electrode at high current densities. The highest capacitance in 1408 F/g at 1 A/g was shown for the sample precipitated with the PVP presence and the further chemical activation by cobalt. Nickel ; Hydroxide ; Materials science ; Cobalt ; Chemical engineering ; Supercapacitor ; Electrochemistry ; Cobalt hydroxide ; Substrate (aquarium) ; Ammonia ; Electrode ; Chemical bath deposition ; Inorganic chemistry ; Thermal decomposition ; Chemistry ; Nanotechnology ; Thin film ; Metallurgy ; Organic chemistry Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Conducting polymers and applications
Authors: Chuhong Wang | Muratahan Aykol | Tim Mueller
Source: ChemRxiv (preprint, 2023-07-17)
Field: Materials Science — Materials Chemistry

Nature of the amorphous-amorphous interfaces in solid-state batteries revealed using machine-learned interatomic potentials Non-crystalline solid materials have attracted growing attention in energy storage for their desirable properties such as ionic conductivity, stability and processability. However, compared to bulk crystalline materials, fundamental understanding of these highly complex metastable systems is hindered by the scale limitations of density functional theory (DFT) calculations and resolution limitations of experimental methods. To fill the knowledge gap and guide the rational design of amorphous battery materials and interfaces, we present a molecular dynamics (MD) framework based on machine-learned interatomic potentials trained on the fly to study the amorphous solid electrolyte Li3PS4 and its protective coating, amorphous Li3B11O18. The use of machine-learned potentials allows us to simulate the materials at time and length scales that are not accessible to DFT while maintaining a near-DFT level of accuracy. This approach allows us to calculate amorphization energies, amorphous-amorphous interface energies, and the impact of the interface on lithium ion conductivity. This study demonstrates the promising role of actively-learned interatomic potentials in extending the application of ab-initio modeling to more complex and realistic systems such as amorphous materials and interfaces. Amorphous solid ; Materials science ; Metastability ; Interatomic potential ; Density functional theory ; Molecular dynamics ; Ab initio ; Ionic bonding ; Chemical physics ; Ionic conductivity ; Conductivity ; Nanotechnology ; Electrolyte ; Ion ; Computational chemistry ; Physical chemistry ; Chemistry ; Crystallography Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Advanced Battery Materials and Technologies
Authors: Gurbet Canpolat | Mustafa Kaya
Source: Journal of the Turkish Chemical Society Section B Chemical Engineering (article, 2023-08-24)
Field: Materials Science — Materials Chemistry

Metal-Free Coal Catalyst for Hydrogen Production: Synthesis and Performance Assessment In this study, a coal-based catalyst produced by protonating phosphoric acid was used as a metal-free catalyst for hydrogen production from sodium borohydride (NaBH4) methanolysis. Experiments were conducted with various acid concentrations, impregnation times, and carbonization temperatures and times in order to produce a metal-free coal catalyst with enhanced catalytic activity. The catalyst impregnated with 3M H3PO4 for 12 h and subsequently carbonized at 600°C for 90 min exhibited the highest catalytic activity. The hydrogen production at 60 °C methanolysis with 0.25 g of NaBH4 catalyzed by a metal-free coal catalyst was found to be 11,854 mL min−1g.cat−1. Additionally, the activation energy of the catalyst was determined to be 22.5 kJ mol-1. Catalysis ; Sodium borohydride ; Carbonization ; Hydrogen production ; Phosphoric acid ; Hydrogen ; Metal ; Chemistry ; Coal ; Inorganic chemistry ; Nuclear chemistry ; Materials science ; Organic chemistry ; Adsorption Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Catalysts for Methane Reforming
Source: International Journal of Corrosion and Scale Inhibition (review, 2023-12-24)
Field: Materials Science — Polymers and Plastics

Uncovering intelligent self-healing coating: Synthesis strategies, performance, and evaluation techniques – A review Extrinsic intelligent-healing corrosion protective coatings have granted significant interest for their sensitivity to environmental stimuli to prevent damage by releasing corrosion inhibitors and polymerizable agents from micro/nanocarriers.Several micro/nanoencapsulation synthesis technologies have been adopted to improve the loading capacity and regulate the releasing behaviour of the healing agents.This context aims to review recent advances in intelligenthealing corrosion protective coatings based on micro/nanocarriers.This review also provides insights for synthesizing strategies and methods of such carriers.The study comprehends further development of extrinsic self-healing coatings by evaluating the advantages and drawbacks of different healing systems.Furthermore, the study includes other corrosion rate evaluation techniques to understand better how to monitor such phenomena. Self-healing ; Coating ; Corrosion ; Materials science ; Nanotechnology ; Composite material ; Medicine Polymer composites and self-healing ; Synthesis and properties of polymers ; Surface Modification and Superhydrophobicity
Authors: Xiaojun He | Xiaoyan Wei | Zifeng Jin | Zheng-Lin Wang | Yanan Yang | Jinsheng Lv | Nan Chen
Source: Batteries (article, 2023-12-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Traditional and Iterative Group-IV Material Batteries through Ion Migration In this review, we emphasize the significant potential of carbon group element-based (Group-IV) electrochemical energy devices prepared on the basis of ion migration in the realm of high-efficiency batteries. Based primarily on our group research findings, we elucidate the key advantages of traditional Group-IV materials as electrodes in ion batteries powered by metal ion migration. Subsequently, we delve into the operational principles and research progress of iterative Group-IV material moisture ion batteries, driven by ion migration through external moisture. Finally, considering the practical challenges and issues in real-world applications, we offer prospects for the development and commercialization of Group-IV materials utilizing ion migration in both conventional and next-generation battery technologies. Commercialization ; Battery (electricity) ; Materials science ; Group (periodic table) ; Electrochemistry ; Ion ; Process engineering ; Nanotechnology ; Computer science ; Engineering physics ; Electrode ; Engineering ; Chemistry ; Business ; Physics Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies ; Advanced battery technologies research