jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chao Xu | Emily Mazeau | Richard H. West
Source: ACS Catalysis (article, 2024-05-09)
Field: Materials Science — Materials Chemistry

Implementing the Blowers–Masel Approximation to Scale Activation Energy Based on Reaction Enthalpy in Mean-Field Microkinetic Modeling for Catalytic Methane Partial Oxidation Mean-field microkinetic modeling is a powerful tool for catalyst design and the simulation of catalytic processes. The reaction enthalpies in a microkinetic model often need to be adjusted when changing species' binding energies to model different catalysts, when performing thermodynamic sensitivity analyses, and when fitting experimental data. When altering reaction enthalpies, the activation energies should also be reasonably altered to ensure realistic reaction rates. The Blowers-Masel approximation (BMA) relates the reaction barrier to the reaction enthalpy. Unlike the Brønsted-Evans-Polani relationship, the BMA requires less data because only one parameter, the intrinsic activation energy, needs to be determined. We validate this application of BMA relations to model surface reactions by comparing against density functional theory data taken from the literature. By incorporating the BMA rate description into the open-source Cantera software, we enable a new workflow, demonstrated herein, allowing rapid screening of catalysts using linear scaling relationships and BMA kinetics within the process simulation software. For demonstration purposes, a catalyst screening for catalytic methane partial oxidation on 81 hypothetical metals is conducted. We compared the results with and without BMA-corrected rates. The heat maps of various descriptors (e.g., CH<sub>4</sub> conversion, syngas yield) show that using BMA rates instead of Arrhenius rates (with constant activation energies) changes which metals are most active. Heat maps of sensitivity analyses can help identify which reactions or species are the most influential in shaping the descriptor map patterns. Our findings indicate that while using BMA-adjusted rates did not markedly affect the most sensitive reactions, it did change the most influential species. Catalysis ; Activation energy ; Arrhenius equation ; Chemistry ; Thermodynamics ; Reaction rate constant ; Methane ; Enthalpy ; Reaction rate ; Physical chemistry ; Kinetics ; Organic chemistry ; Physics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: A. Moser | Olesya Yarema | Noemi Rusch | Nikola Đorđević | Weyde M. M. Lin | Deniz Bozyigit | Nuri Yazdani | Maksym Yarema | Mathieu Luisier | Vanessa Wood
Source: ACS Nanoscience Au (article, 2024-11-04)
Field: Materials Science — Materials Chemistry

Impact of Cation Distribution on Photoluminescence of Ag–In–Se/ZnSe Core/Shell Nanocrystals Ag-In-Se/ZnSe core/shell nanocrystals exhibit good photoluminescence quantum yield (PLQY), yet intriguingly, the maximum PLQY is first reached after several days of storage. We hypothesize that this may be due to cationic rearrangement in the nanocrystal post-synthesis. To test this hypothesis, we computationally generated ternary Ag-In-Se and quaternary Ag-In-Zn-Se nanocrystals with varying degrees of cationic disorder, as quantified by the distribution of the metal cation valence electrons in the tetrahedra around Se anions. We then used density functional theory-parametrized tight-binding simulations to study the electronic structure and optical properties of these systems as a function of the homogeneity of the valence electron distribution in a tetrahedron. We found that homogeneous distribution of cations leads to a larger band gap and optical coupling, and that, in the presence of Ag<sub>In</sub> or In<sub>Ag</sub> antisite defects, the introduction of intermediate valence Zn cations decreases the variance in valence electrons and improves the optical properties. We further simulated the impact of a Zn-gradient shell and rearrangement of cations in the outer layers of the nanocrystals and find that diffusion of Zn into the nanocrystal and cationic rearrangement can explain the post-synthetic increase of PLQY. This work highlights the importance of developing syntheses for multinary nanocrystals that result not only in size and composition uniformity but also in nanocrystals with a uniform distribution of charge. Nanocrystal ; Photoluminescence ; Valence (chemistry) ; Materials science ; Valence electron ; Ternary operation ; Cationic polymerization ; Band gap ; Density functional theory ; Quantum dot ; Chemical physics ; Quantum yield ; Nanotechnology ; Electron ; Chemistry ; Computational chemistry ; Fluorescence ; Physics ; Optics ; Optoelectronics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanocluster Synthesis and Applications
Authors: Utkir B. Uljaev | Shakhnozaxon A. Muminova | I.D. Yadgarov
Source: East European Journal of Physics (article, 2024-03-05)
Field: Materials Science — Materials Chemistry

Nitrogen Adsorption on Double-Walled Carbon Nanotube at Different Temperatures: Mechanistic Insights from Molecular Dynamics Simulations Nitrogen-adsorbing carbon nanotubes have received considerable attention in the field of materials science due to their unique properties and potential applications. In particular, nitrogen-adsorbed double-walled carbon nanotubes (DWNTs) can exhibit a wide range of tunable electronic and optoelectronic properties. In this study, the effect of different temperatures (i.e., 300, 600, and 900 K) of DWNT on nitrogen adsorption is investigated through molecular dynamics simulations using the ReaxFF potential. The simulation results show a good nitrogen storage capacity of DWNT, particularly at 600 K, reaching a maximum gravimetric density of 12.4 wt%. This study contributes to a better understanding of the mechanisms governing nitrogen adsorption onto DWNTs at different temperatures. Carbon nanotube ; Molecular dynamics ; ReaxFF ; Adsorption ; Nitrogen ; Materials science ; Gravimetric analysis ; Nanotechnology ; Chemical physics ; Carbon fibers ; Chemical engineering ; Chemistry ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Composite material Carbon Nanotubes in Composites ; Boron and Carbon Nanomaterials Research ; Chemical and Physical Properties of Materials
Authors: Prashant Singh | Tyler Del Rose | Yaroslav Mudryk | V. K. Pecharsky | D. D. Johnson
Source: Physical review. B./Physical review. B (article, 2024-02-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Designed metal-insulator transition in low-symmetry magnetic intermetallics Compounds exhibiting half-metallic character and metal-insulator transitions draw considerable attention in condensed-matter and materials physics due to their potential use in spintronics. Here we show that specific electron doping plays a crucial role in tailoring thermodynamic, structural, electronic, and magnetic properties of materials derived from low-symmetry magnetic intermetallics, exemplified on triclinic ${\mathrm{Mn}}_{4}{\mathrm{Al}}_{11}$. Upon chemical doping of Al by Ge, we predict improved phase stability and adherence to a generalized ``18-n rule'' governing closed-shell configurations in intermetallic with narrow bandgaps. Validating experiments include measurements of phase stability and electronic transport properties of electron-doped ${\mathrm{Mn}}_{4}{\mathrm{Al}}_{10}\mathrm{Ge}$ that crystallizes in the ${\mathrm{Mn}}_{4}{\mathrm{Al}}_{11}$-type structure, confirming the bandgap opening as predicted by chemical analysis and density-functional theory. We also demonstrate theoretically that hydrostatic pressure enhances the predicted half-metallic gap in the up-spin channel, which leads to a ferrimagnetic-to-ferromagnetic transition driven by Mn-Mn charge ordering in the ${\mathrm{Mn}}_{4}{\mathrm{Al}}_{11}$ parent. We have also discussed the generality of our approach in predicting the design of other classes of intermetallics including half and full Heusler compounds. Intermetallic ; Condensed matter physics ; Materials science ; Ferrimagnetism ; Spintronics ; Ferromagnetism ; Paramagnetism ; Hydrostatic pressure ; Phase transition ; Electronic structure ; Chemical stability ; Crystallography ; Magnetization ; Physics ; Chemistry ; Thermodynamics ; Magnetic field ; Quantum mechanics Heusler alloys: electronic and magnetic properties ; Magnetic and transport properties of perovskites and related materials ; Magnetic properties of thin films
Authors: Zongsu Han | Mengmeng Wang | Wei Shi
Source: Chemistry - A European Journal (article, 2024-05-27)
Field: Chemistry — Inorganic Chemistry

Postsynthetic Modification of Hydrogen‐Bonded Frameworks Hydrogen-bonded frameworks have garnered significant attention due to their flexible structures with tailored porosity, making them a promising class of porous framework materials. However, the direct synthesis of hydrogen-bonded frameworks with specific functions is highly challenging due to the unpredictable formation of hydrogen-bonded frameworks. In response, postsynthetic modification has emerged as a potent strategy to imbue desired functions into hydrogen-bonded frameworks. Recent advances have demonstrated the effectiveness of postsynthetic modification in hydrogen-bonded frameworks for studying their mechanical, luminescent, electrochemical, and chiral properties. In this concept, we comprehensively summarize the methodologies and outcomes of postsynthetic modification to hydrogen-bonded frameworks, providing a highlight of this exciting research area. Materials science Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials
Authors: Ryotaro Okabe | Zack West | Abhijatmedhi Chotrattanapituk | Mouyang Cheng | Denisse Córdova Carrizales | Weiwei Xie | Robert J. Cava | Mingda Li
Source: arXiv (Cornell University) (preprint, 2024-10-28)
Field: Materials Science — Materials Chemistry

Large Language Model-Guided Prediction Toward Quantum Materials Synthesis The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise experimental conditions and extensive trial and error. Here, we present a framework using large language models (LLMs) to predict synthesis pathways for inorganic materials, including quantum materials. Our framework contains three models: LHS2RHS, predicting products from reactants; RHS2LHS, predicting reactants from products; and TGT2CEQ, generating full chemical equations for target compounds. Fine-tuned on a text-mined synthesis database, our model raises accuracy from under 40% with pretrained models, to under 80% using conventional fine-tuning, and further to around 90% with our proposed generalized Tanimoto similarity, while maintaining robust to additional synthesis steps. Our model further demonstrates comparable performance across materials with varying degrees of quantumness quantified using quantum weight, indicating that LLMs offer a powerful tool to predict balanced chemical equations for quantum materials discovery. Quantum ; Computer science ; Physics ; Quantum mechanics Machine Learning in Materials Science
Authors: S Iyyappan | Vinod Kumar K P | P Poonam
Source: Indian Journal of Chemical Technology (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Value added biodiesel for corrosion inhibition Biodiesel is one of the prospective fuels, potentially capable of substituting petroleum fuel. Nevertheless, systems using this bioenergy resource are prone to corrosion than conventional fuels. Here, corrosion of copper metal in biodiesel with value added green coffee bean inhibitor has been evaluated by weight loss method, which produced 95.92% inhibition efficiency. Theoretically, corrosion is evaluated by artificial intelligence. The images of the surface obtained using CCD are augmented to 699 image samples. These augmented images are fed to back-propagation based neural network system for training, validation and classification for prediction of corrosion behaviour of copper in biodiesel with and without inhibitor. The neural network system has training, validation &amp; testing prediction accuracies of 97.1%, 96.2% &amp; 98.1%, respectively, and an overall accuracy of 97.1%. The proposed tool can be used to assess the corrosion behaviour dynamically in real time for futuristic prediction of corrosion behaviour of various metals including copper. Corrosion ; Biodiesel ; Chemistry ; Copper ; Corrosion inhibitor ; Artificial neural network ; Bioenergy ; Metallurgy ; Biofuel ; Waste management ; Artificial intelligence ; Materials science ; Organic chemistry ; Computer science ; Engineering Corrosion Behavior and Inhibition
Authors: Montri Luengchavanon | Ekasit Anancharoenwong | Sutida Marthosa | Theerakamol Pengsakul | Jidapa Szekely
Source: Polymers (article, 2024-12-26)
Field: Materials Science — Biomaterials

Application of Antimicrobial Rubber-Coated Cotton Gloves for Mangosteen-Peel-Extract-Mediated Biosynthesis of Ag–ZnO Nanocomposites Nanocomposites based on metal nanoparticles (MNP) prepared with mangosteen (<sub>mgt</sub>) peel extract-mediated biosynthesis of Ag<sub>mgt</sub>/Zn<sub>mgt</sub> have attracted considerable interest due to their potential for various practical applications. In this study, their role in developing antibacterial protection for rubber cotton gloves is investigated. The process of mangosteen-peel-extract-mediated biosynthesis produced Ag<sub>mgt</sub>/Zn<sub>mgt</sub> nanocomposites with respective diameters of 23.84 ± 4.08 nm and 30.99 ± 5.73 nm, which were assessed in the context of antimicrobial rubber-coated gloves. The rubber glover surface exhibited a very dense deposition of the Ag+Zn<sub>mgt</sub> nanocomposite, which subsequently demonstrated level 4 resistance to punctures under the ANSI-ISEA 105-2016 standard. This could be attributed to the Zn-cellulose double formation on the rubber surface. Notably, on testing the inhibition of bacterial growth, the extract with the Ag<sub>mgt</sub> nanoparticles presented the least concentration capable of growth inhibition in comparison to the extracts with Zn<sub>mgt</sub> and Ag+Zn<sub>mgt</sub> nanoparticles. Each of the mangosteen extracts was shown to inhibit bacterial growth when tested against both Gram-positive cocci and Gram-negative bacilli, with MIC in the range 40-320 µg/mL. The growth of drug-resistant bacteria (MRSA) could also be inhibited with an MIC value of 160 µg/mL, and with 30 min of contact, gloves with respective coatings of Zn<sub>mgt</sub> and Ag+Zn<sub>mgt</sub> extract nanocomposites were shown to inhibit <i>K. pneumoniae</i> and MRSA. However, while effective bacterial inhibition occurred with the suspensions, the coatings on glove surfaces required a lengthy incubation period (contact time) of at least 30 min for efficacy. Natural rubber ; Nanocomposite ; Antimicrobial ; Bacterial cellulose ; Bacterial growth ; Context (archaeology) ; Chemistry ; Cellulose ; Bacteria ; Nanoparticle ; Materials science ; Nuclear chemistry ; Microbiology ; Food science ; Organic chemistry ; Composite material ; Biology ; Nanotechnology biodegradable polymer synthesis and properties ; Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging
Authors: Sergio Pablo‐García | Raúl Pérez‐Soto | Albert Sabadell‐Rendón | Diego Garay‐Ruiz | Vladyslav Nosylevskyi | Núria López
Source: Digital Discovery (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

rNets: a standalone package to visualize reaction networks In the study of chemical processes, visualizing reaction networks is pivotal for identifying crucial compounds and transformations. Computer science ; Visualization ; R package ; Computational science ; Artificial intelligence Machine Learning in Materials Science ; Complex Network Analysis Techniques ; Bioinformatics and Genomic Networks
Authors: Ahmed S. Al‐Fatesh | Ahmed A. Ibrahim | Mohammed O. Bayazed | Ahmed E. Abasaeed | Maher M. Alrashed | Mohammed F. Alotibi | Anis H. Fakeeha | Ahmed I. Osman
Source: Sustainable Energy & Fuels (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Sustainable syngas generation from methane: enhanced catalysis with metal-promoted nickel on silica–alumina composites To combat climate change and its association with emissions from fossil fuels, scientists are investigating sustainable substitutes. Syngas ; Methane ; Nickel ; Fossil fuel ; Materials science ; Catalysis ; Carbon dioxide reforming ; Syngas to gasoline plus ; Global warming ; Sustainable development ; Greenhouse gas ; Environmental science ; Climate change ; Waste management ; Business ; Metallurgy ; Chemistry ; Geology ; Engineering ; Political science ; Organic chemistry ; Steam reforming Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Electrocatalysts for Energy Conversion
Authors: Roger Monreal‐Corona | Nicolas Joly | Sylvain Gaillard | Jean‐Luc Renaud | M. Luz Valero | Enric Mayolas | Anna Pla‐Quintana | Albert Poater
Source: Dalton Transactions (article, 2024-12-06)
Field: Chemistry — Inorganic Chemistry

Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT The oxalamide skeleton is a common structural motif in many biologically active molecules. These scaffolds can be synthesized <i>via</i> ruthenium pincer complex-catalyzed acceptorless dehydrogenative coupling of ethylene glycol and amines. In this study, we elucidate the mechanism of this oxalamide synthesis using density functional theory calculations. The rate-determining state is identified as the formation of molecular hydrogen following the oxidation of hydroxyacetamide to oxoacetamide. In predictive catalysis exercises, various modifications to the ruthenium pincer catalyst were investigated to assess their impact on the reactivity. Ruthenium ; Catalysis ; Mechanism (biology) ; Combinatorial chemistry ; Chemistry ; Computer science ; Nanotechnology ; Materials science ; Organic chemistry ; Philosophy Asymmetric Hydrogenation and Catalysis ; Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions
Authors: Saeideh Alipoori
Source: Metallurgical and Materials Data (article, 2024-12-02)
Field: Materials Science — Polymers and Plastics

Advanced Polymer Composite Materials: Fabrication Techniques, Mechanics and Diverse Applications Advanced polymer composite materials have attracted significant attention across a broad range of industries, such as aerospace and automotive, electronics, biomedical fields, and construction, due to their superior mechanical properties, thermal stability, and lightweight nature. These materials are prepared by combining polymer with reinforcing agents such as fibers, nanoparticles, or fillers, which increase properties like tensile strength, durability, and stretchability. Fabrication techniques of polymer composites, ranging from traditional methods such as injection molding and extrusion to modern techniques like additive manufacturing, help to have precise control over material properties to enhance the performance of nanomaterials like carbon fibers, carbon nanotubes, and graphene. The mechanical performance of polymer composites, such as tensile strength, stiffness, and fatigue resistance, is closely related to the type of reinforcement, polymer, and processing technique. For future research and more development of polymer composites, sustainability, recyclability, and large-scale production are the remaining critical challenges. Fabrication ; Materials science ; Composite number ; Composite material ; Polymer ; Mechanical engineering ; Engineering Polymer Nanocomposites and Properties ; Silicone and Siloxane Chemistry
Authors: Aida Kiani | Massimo Naddeo | Federica Santulli | Valentina Volpe | Mina Mazzeo | Maria Rosaria Acocella
Source: Molecules (article, 2024-12-29)
Field: Materials Science — Biomaterials

Mechanochemical Functionalization of Oxidized Carbon Black with PLA The functionalization of carbon black (CB) represents a promising strategy to enhance its compatibility with polymers while addressing sustainability concerns. In this study, a solvent-free mechanochemical approach (ball milling) is proposed for the functionalization of oxidized carbon black (oCB) with post-consumed polylactic acid (PLA), overcoming the environmental drawbacks of conventional methods that mostly rely on toxic solvents and catalysts. The functionalized carbon black (f-CB) was characterized by Fourier transform infrared spectroscopy (FTIR), elemental analysis (EA), and thermogravimetric analysis (TGA) to confirm the successful modification. At the same time, the influence of f-CB as a nanofiller of residual PLA waste was evaluated using differential scanning calorimetry (DSC) and gel permeation chromatography (GPC), demonstrating its stabilization effect during melt extrusion by preserving the molecular weight of the starting polymer. On the other hand, the dynamic mechanical analysis (DMA) revealed that the addition of f-CB did not negatively affect the mechanical properties of the resulting composite. In conclusion, mechanochemistry was used as a sustainable and unique strategy for the upcycling of waste PLA into a PLA-based composite stabilized by CB functionalized with the waste PLA itself. Surface modification ; Thermogravimetric analysis ; Polylactic acid ; Carbon black ; Differential scanning calorimetry ; Fourier transform infrared spectroscopy ; Chemical engineering ; Materials science ; Mechanochemistry ; Polymer ; Gel permeation chromatography ; Ball mill ; Chemical modification ; Polymer chemistry ; Chemistry ; Organic chemistry ; Composite material ; Nanotechnology ; Natural rubber biodegradable polymer synthesis and properties ; Graphene and Nanomaterials Applications ; Bone Tissue Engineering Materials