jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Manish Kothakonda | Ruiqi Zhang | Jinliang Ning | James W. Furness | A. K. Patra | Qing Zhao | Jianwei Sun
Source: arXiv (Cornell University) (preprint, 2024-10-15)
Field: Chemistry — Spectroscopy

Towards chemical accuracy for chemi- and physisorption with an efficient density functional Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challenging task for first-principles methods as the process can involve both short-range chemical bond formations and long-range physical interactions, e.g., the van der Waals (vdW) interaction. Density functional theory presents an appealing choice for modeling adsorption reactions, though calculations with many exchange correlation density functional approximations struggle to accurately describe both chemical and physical molecular adsorptions. Here, we propose an efficient density functional approximation that is accurate for both chemical and physical adsorption by concurrently optimizing its semilocal component and the long-range vdW correction against the prototypical adsorption CO/Pt(111) and Ar$_2$ binding energy curve. The resulting functional opens the door to accurate and efficient modeling of general molecular adsorption. Physisorption ; Environmental science ; Biological system ; Chemistry ; Biology ; Physical chemistry Analytical Chemistry and Chromatography
Authors: Madeline A. Murphy | Kyle Noordhoek | Sallye R. Gathmann | Paul J. Dauenhauer | Christopher J. Bartel
Source: Digital Discovery (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

Catalytic resonance theory: forecasting the flow of programmable catalytic loops Understanding the complexities of programmable catalytic loops using interpretable machine learning. Catalysis ; Flow (mathematics) ; Resonance (particle physics) ; Chemical engineering ; Chemical physics ; Chemistry ; Materials science ; Physics ; Mechanics ; Organic chemistry ; Engineering ; Atomic physics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Complex Network Analysis Techniques
Authors: Felix V. E. Hensling | Diana Dahliah | Michelle A. Smeaton | Bishal Shrestha | Veronica Show | C. T. Parzyck | C Hennighausen | George N. Kotsonis | Gian‐Marco Rignanese | Matthew R. Barone | Indra Subedi | Ankit S. Disa | K. M. Shen | Brendan D. Faeth | A. T. Bollinger | I. Božović | Nikolas J. Podraza | Lena F. Kourkoutis | Geoffroy Hautier | Darrell G. Schlom
Source: Journal of Physics Condensed Matter (article, 2024-04-24)
Field: Materials Science — Materials Chemistry

Is Ba<sub>3</sub>In<sub>2</sub>O<sub>6</sub> a high-T<sub>c</sub> superconductor? It has been suggested that Ba<sub>3</sub>In<sub>2</sub>O<sub>6</sub>might be a high-<i>T<sub>c</sub></i>superconductor. Experimental investigation of the properties of Ba<sub>3</sub>In<sub>2</sub>O<sub>6</sub>was long inhibited by its instability in air. Recently epitaxial Ba<sub>3</sub>In<sub>2</sub>O<sub>6</sub>with a protective capping layer was demonstrated, which finally allows its electronic characterization. The optical bandgap of Ba<sub>3</sub>In<sub>2</sub>O<sub>6</sub>is determined to be 2.99 eV in-the (001) plane and 2.83 eV along the<i>c</i>-axis direction by spectroscopic ellipsometry. First-principles calculations were carried out, yielding a result in good agreement with the experimental value. Various dopants were explored to induce (super-)conductivity in this otherwise insulating material. Neither<i>A</i>- nor<i>B</i>-site doping proved successful. The underlying reason is predominately the formation of oxygen interstitials as revealed by scanning transmission electron microscopy and first-principles calculations. Additional efforts to induce superconductivity were investigated, including surface alkali doping, optical pumping, and hydrogen reduction. To probe liquid-ion gating, Ba<sub>3</sub>In<sub>2</sub>O<sub>6</sub>was successfully grown epitaxially on an epitaxial SrRuO<sub>3</sub>bottom electrode. So far none of these efforts induced superconductivity in Ba<sub>3</sub>In<sub>2</sub>O<sub>6,</sub>leaving the answer to the initial question of whether Ba<sub>3</sub>In<sub>2</sub>O<sub>6</sub>is a high-<i>T<sub>c</sub></i>superconductor to be 'no' thus far. Superconductivity ; High-temperature superconductivity ; Materials science ; Condensed matter physics ; Physics ; Crystallography ; Chemistry Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics
Authors: Massimiliano Lupo Pasini | German Samolyuk | Markus Eisenbach | Jong Youl Choi | Junqi Yin | Ying Yang
Source: ChemRxiv (preprint, 2024-02-07)
Field: Materials Science — General Materials Science

DFT calculations for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures We present four open-source datasets that provide results of density functional theory (DFT) calculations of ground-state properties of refractory solid solution binary alloys niobium-tantalum (NbTa), niobium-vanadium (NbV), tantalum-vanadium (TaV), and ternary alloys NbTaV ordered in body-centered-cubic (BCC) structures with 128 Bravais lattice sites. The first-principles code used to run the calculations is the Vienna Ab-Initio Simulation Package. The calculations have been collected by uniformly sampling chemical compositions across the entire compositional range. For each chemical composition, the calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. This sampling methodology resulted in running DFT simulations for a total of 3,100 randomized atomic configurations over 31 chemical compositions for each of the three binary alloys Nb-Ta, Nb-V, Ta-V, and a total of 10,500 randomized atomic structures over 105 chemical compositions for the ternary alloys Nb-Ta-V. For each atomic configuration, geometry optimization has been performed, and the data released contains information about each step of geometry optimization for each atomic configuration. Tantalum ; Niobium ; Vanadium ; Cubic crystal system ; Materials science ; Solid solution ; Condensed matter physics ; Crystallography ; Metallurgy ; Chemistry ; Physics Material Properties and Applications ; Metallurgical and Alloy Processes ; Intermetallics and Advanced Alloy Properties
Authors: Md. Shahinoor Alam | Mohammad Asaduzzaman Chowdhury | Md. Saiful Islam | Md. Moynul Islam | Md. Abdus Sabur | Md Masud Rana
Source: Nanoscale Advances (article, 2024-11-12)
Field: Materials Science — Materials Chemistry

Exploring semiconductor potential: novel boron-based Ti<sub>3</sub>AlC<sub>2</sub> and Ti<sub>4</sub>AlN<sub>3</sub> MAX phase composites with tunable band gaps This research focuses on synthesizing chemically and thermally stable novel <i>in situ</i> Ti<sub>4</sub>AlN<sub>3</sub> and Ti<sub>3</sub>AlC<sub>2</sub> MAX phase reinforced boron-based composites using hot pressed and inert sintering processes, enabling a sizeable and wider bandgap for semiconductor applications. The study found that the MAX phase is formed from 0.2% to 2.9% in fabricated samples with increasing sintering temperatures from 950 °C to 1325 °C. As the sintering temperature increases, the percentage of crystallinity in Ti<sub>4</sub>AlN<sub>3</sub> MAX phase reinforced boron-based composites increases from 69.14% to 89.88%, while in Ti<sub>3</sub>AlC<sub>2</sub> MAX phase reinforced boron-based composites, it increases from 71.02% to 77.86%. And the energy bandgap shows a declining trend from 2.33 eV to 1.78 eV for Ti<sub>4</sub>AlB<sub>2</sub>N sample composites and 2.60 eV to 2.40 for Ti<sub>4</sub>AlB<sub>2</sub>C sample composites. The UV-vis test for boron-based Ti<sub>4</sub>AlN<sub>3</sub> and Ti<sub>3</sub>AlC<sub>2</sub> MAX phase composites shows an absorbance rate ranging from 0.065 a.u. to 0.63 a.u. and 0.008 to 2.4 a.u. respectively with increasing sintering temperature. Tuning these bandgap variations for Ti<sub>4</sub>AlN<sub>3</sub> and Ti<sub>3</sub>AlC<sub>2</sub> MAX phase reinforced boron-based composites with sintering temperature allows for customization of the material's optical absorption and emission spectra, which is important for semiconductor properties and for electronic and optoelectronic devices. Materials science ; Boron ; Composite material ; Phase (matter) ; Band gap ; Semiconductor ; Wide-bandgap semiconductor ; Optoelectronics ; Chemistry MXene and MAX Phase Materials ; 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: Balázs Álmos Novotny | Sauradeep Majumdar | Andres Ortega‐Guerrero | Kevin Maik Jablonka | Elias Moubarak | Natalia Gasilova | Berend Smit
Source: ChemRxiv (preprint, 2024-01-16)
Field: Chemistry — Inorganic Chemistry

Using imine chemistry for post-syntheticalcovalent chiralization of MOF surfaces Homochiral metal-organic frameworks (MOFs) are exceptional media for heterogenous enantiodifferentation processes. Their rational design, however, is challenging. An available solution for this is moving from constitutive, structure-bearing, homochiral ligands to separating chiral selector and structural roles. This introduces combinatorial modulability, which is the independent change of parts. Such modulability circumvents limitations of designability. Further considerations narrow emphasis to covalent post-synthetic methods. Covalent post-synthetic methods to introduce chirality are reported broadly, yet the diversity of pertaining linkage chemistry is modest. The present work explored the adaptation of imine chemistry for post-synthetic chiralization. A chiral aldehyde and a chiral ketone have been probed, with respective achiral controls, on two accessible amine-functionalized MOF substrates. Modifying UiO-66 NH2 with the natural product derived (R)-2,2-dimethyl-1,3-dioxolane-4-carboxaldehyde ((R)-1 aldehyde) was found to be the best-performing combination. The modification was shown to be covalent, chiral, and characteristically proceeding through imine formation. A molecular-level inquiry has furthermore revealed that the modification consists of oligomer-rich structures on the surface. In silico modeling was shown to predict the localization of the modification correctly. Recent advances in the characterization of MOF color were used to track the imine formation. A strategic approach has yielded a new synthetically facile MOF chiralization method. The modification was shown to result in a surface barrier formation. Thereby, restricted diffusion lengths in the solid phase infer good retention of resolving power in ascending van Deemter régimes in chromatography. This makes the yielding material a promising stationary phase candidate for performant chromatographic enantioseparations. Imine ; Covalent bond ; Chemistry ; Dynamic covalent chemistry ; Aldehyde ; Combinatorial chemistry ; Organic chemistry ; Molecule ; Supramolecular chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Radioactive element chemistry and processing ; Crystallography and molecular interactions
Authors: Qian Ai | Lalith Krishna Samanth Bonagiri | Kaustubh S. Panse | Jaehyeon Kim | Shan Zhou | Yingjie Zhang
Source: arXiv (Cornell University) (preprint, 2024-10-02)
Field: Materials Science — Materials Chemistry

Bending, breaking, and reconnecting of the electrical double layers at heterogeneous electrodes In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the investigation of EDLs is mainly limited to flat model solid surfaces. To bridge this gap, here we image the EDL structure of an ionic liquid-based electrolyte at a heterogeneous graphite electrode using our recently developed electrochemical 3D atomic force microscopy. These interfaces feature the formation of thin, nanoscale adlayer/cluster domains that closely mimic the early-stage solid-electrolyte interphases in many battery systems. We observe multiple discrete layers in the EDL near the flat electrode, which restructures at the heterogeneous interphase sites. Depending on the local size of the interphase clusters, the EDLs exhibit bending, breaking, and/or reconnecting behaviors, likely due to the combined steric and long-range interaction effects. These results shed light on the fundamental structure and reconfiguration mechanism of EDLs at heterogeneous interfaces. Bending ; Electrode ; Materials science ; Composite material ; Structural engineering ; Physics ; Engineering Anodic Oxide Films and Nanostructures ; Advanced Sensor and Energy Harvesting Materials ; Molecular Junctions and Nanostructures
Authors: Paul P. Debes | Melanie Pagel | Ştefan Muntean | Janis Heßling | Bernd Smarsly | Monika Schönhoff | Teresa Gatti
Source: Photochem (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

Functional Nanocarbon Hybrids in Metal Oxide Nanocomposites for Photocatalysis The textile industry is a major contributor to environmental pollution, primarily through the discharge of wastewater loaded with dyes and contaminants that disrupt natural ecosystems. This study aims to develop a hybrid material by functionalizing carbon nanodots (CNDs) with the donor-π-acceptor organic dye L1 via amide coupling. By chemically modifying the surface of CNDs, we can enhance their multifunctionality and tailor their molecular composition. This innovative approach seeks to replace expensive dyes with cost-effective CNDs synthesized from citric acid and ethylenediamine using a domestic microwave oven, potentially improving the stability of the resulting hybrid. Additionally, TiO2 anatase particles were synthesized as a metal oxide platform and sensitized with both pristine materials and the CND-L1 hybrid. A range of physicochemical methods was employed to analyze the elemental, structural, and optical properties of these materials. In photocatalytic degradation tests of methyl orange, the sensitized catalysts demonstrated significantly improved efficiency compared to TiO2 alone. While CNDs exhibited good stability and enhanced L1’s stability, scavenger experiments revealed that holes and hydroxyl radicals play crucial roles in the degradation mechanism. This research underscores the promise of CND hybrids in advancing pollutant degradation technologies while reducing reliance on costly photocatalysts. Photocatalysis ; Nanocomposite ; Oxide ; Metal ; Materials science ; Nanotechnology ; Hybrid ; Chemical engineering ; Chemistry ; Metallurgy ; Catalysis ; Organic chemistry ; Biology ; Engineering ; Botany Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; TiO2 Photocatalysis and Solar Cells
Authors: Tetiana Nenastina | N. Sakhnenko | Valeria Proskurina | Lyudmila Haponova
Source: Bulletin of the National Technical University «KhPI» Series New solutions in modern technologies (article, 2024-12-29)
Field: Materials Science — Materials Chemistry

SYNTHESIS OF ELECTROLYTIC TERNARY ALLOYS WITH HIGH MICROHARDNESS Electrodeposition of electrolytic alloys consisting of metals of the iron subgroup and zirconium allows obtaining a coating with a unique combination of physical and chemical properties that cannot be achieved by other coating methods. One of the reasons limiting the use of electrolytic coatings based on such alloys is the complexity of process control process and composition forecasting. The properties of alloys of the iron subgroup containing refractory metals and their composites depend not only on the chemical composition, that is, the content of the refractory component, but also on the deposition conditions. Varying the polarization current density allows the deposition of coatings of different composition and, accordingly, different functional properties. The aim of the work was to study the influence of electrolysis parameters on the chemical composition, structure, surface morphology and physical and mechanical properties of CoNiZr ternary alloy coatings. The formation of CoNiZr ternary alloys from citrate electrolyte on the copper surface in pulse mode was studied. The influence of electrolyte pH, mixing and current density on the composition, surface morphology and current yield and microhardness of ternary electrolytic alloys of the iron and zirconium subgroup was determined. The resulting coatings are characterized by a uniformly developed surface without cracks and sufficiently high and reproducible microhardness. Based on the results of the experiments, it can be concluded that the zirconium content does not affect the microhardness of the CoNiZr coating, but depends on the conditions of electrolysis and the properties of the electrolyte. Based on the conducted studies to determine the influence of electrolysis parameters on the microhardness of electroplated coatings, it was found that the properties of ternary CoNiZr coatings depend on the pH of the electrolyte, temperature and pulse current density. The conducted studies allow us to determine the conditions for obtaining high-quality coatings with specified functional properties. Ternary operation ; Indentation hardness ; Materials science ; Metallurgy ; Electrolyte ; Microstructure ; Chemistry ; Computer science ; Physical chemistry ; Electrode Corrosion Behavior and Inhibition ; Lubricants and Their Additives
Authors: Gaojie Yan | Xiaojie Zhang
Source: Molecules (article, 2024-06-08)
Field: Materials Science — Materials Chemistry

Interlayer Interactions and Macroscopic Property Calculations of Squaric-Acid-Linked Zwitterionic Covalent Organic Frameworks: Structures, Photocatalytic Carrier Transport, and a DFT Study Squaric-acid-linked zwitterionic covalent organic frameworks (Z-COFs), assembled through interlayer interactions, are emerging as potential materials in the field of photocatalysis. However, the study of their interlayer interactions has been largely overlooked. To address this, this work systematically calculated interlayer interactions via density functional theory (DFT) and analyzed the differences in interlayer interactions of different structures of Z-COFs through interlayer slippage, planarity, and an independent gradient model based on the Hirshfeld partition (IGMH). Furthermore, it revealed the relationship between the interactions and the macroscopic photocatalytic carrier transport performance of the material. The results indicated that both preventing interlayer slippage and enhancing planarity can enhance the interlayer interactions of Z-COFs, thereby improving their macroscopic carrier transport performance in photocatalysis. Squaric acid ; Photocatalysis ; Planarity testing ; Density functional theory ; Chemical physics ; Materials science ; Covalent bond ; Nanotechnology ; Slippage ; Computational chemistry ; Chemistry ; Crystallography ; Organic chemistry ; Composite material ; Catalysis Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Graphene research and applications
Authors: Jon López-Zorrilla | Xabier M. Aretxabaleta | Hegoi Manzano
Source: ChemRxiv (preprint, 2024-04-10)
Field: Materials Science — Materials Chemistry

Exploring the polymorphism of dicalcium silicates using transfer learning enhanced machine learning atomic potentials Belitic cements are a greener alternative to Ordinary Portland Cements due to the lower CO2 associated to their production. However, their low reactivity with water is currently a drawback, resulting in longer setting times. In this study, we utilize a combination of evolutionary algorithms and machine learning atomic potentials (MLPs) to identify previously unreported belite polymorphs that may exhibit higher hydraulic reactivity than the known phases. To address the high computational demand of this methodology, we propose a novel transfer learning approach for generating MLPs. First, the models are pre-trained on a large set of classical data (ReaxFF) and then re-trained with Density Functional Theory (DFT) data. We demonstrate that the transfer learning enhanced potentials exhibit higher accuracy, require less training data, and are more transferable than those trained exclusively on DFT data. The generated machine learning potential enables a fast, exhaustive, and reliable exploration of the dicalcium silicate polymorphs. This includes studying their stability through phonon analysis and calculating their structural and elastic properties. Overall, we identify ten new belite polymorphs within the energy range of the existing ones, including a layered phase with potentially high reactivity. Transfer of learning ; Polymorphism (computer science) ; Materials science ; Chemistry ; Computer science ; Artificial intelligence ; Biochemistry X-ray Diffraction in Crystallography ; Machine Learning in Materials Science ; Surface and Thin Film Phenomena
Source: Materials International (review, 2024-09-10)
Field: Materials Science — Materials Chemistry

Advances of Synthesis of Hexagonal Boron Nitride for Industrial Applications: A Review During the last decade, two-dimensional (2D) hexagonal boron nitride (h-BN), an isomorph of graphene, has shown tremendous importance as the building block for a number of remarkable products of the future. The active edges of N- and B-, high specific surface area, structural defects, excellent electrocatalytic activity, chemical functionalization, and adjustable band gap through interaction with other nanomaterials make 2D-hBN material ideal for many industrial applications. Its strong ability to undergo phase transformations to super lightweight, thermally and chemically stable, oxidation-resistant films makes it a promising material for deep-UV light emitters, protective coatings, nanotechnology thermal applications, and much more. Although h-BN is electrically insulating, strategies can be made to tune it for differing properties such as functionalization, doping, substitution, hybridization, etc. Interestingly, the conventional methods of preparing h-BN, including vapor deposition, solid-state reaction, solvothermal synthesis, microwave heating, etc., are well documented. Yet, the controlled synthesis of 2D h-BN is extremely hard and still a great challenge for researchers. This review aims to summarize the various synthesis methods of this unique class of 2D material to guide researchers on h-BN. This review paper describes the advances in synthetic approaches of h-BN and their emerging potential applications. Hexagonal boron nitride ; Materials science ; Nanotechnology ; Hexagonal crystal system ; Boron nitride ; Nitride ; Chemistry ; Crystallography ; Graphene Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials ; Graphene research and applications