jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yiannis Georgiou | Maria Smyrnioti | Theophilos Ioannides
Source: Catalysts (article, 2023-11-20)
Field: Materials Science — Materials Chemistry

Co3O4 Catalysts for Complete Toluene Oxidation: Review including Meta-Analysis of Catalyst Activity Data Designing highly active catalysts for the oxidation of volatile organic compounds (VOCs) involves fine-tuning the catalytic surface and improving its interaction with VOCs. The present review assesses various studies conducted in the last decade on Co3O4 catalysts for the complete oxidation of toluene (C7H8) and provides information on the synthesis and physicochemical characterization of these catalysts. Taking this one step further, data from the literature were carefully chosen for an extensive meta-analysis aiming at elucidating the structure sensitivity of toluene oxidation over Co3O4 catalysts. Specifically, the specific reaction rate was calculated and correlated with the physicochemical properties of the catalysts, namely, the specific surface area, faceting, and Co3+/Co2+ ratio. Based on this analysis, the specific surface area does not exert a significant impact on the specific activity of Co3O4 catalysts for the total oxidation of toluene. Instead, the specific reaction rates are influenced by the morphology, surface concentration, exposed crystallographic planes, and oxidation state of cobalt cations. These factors determine the catalyst’s specific activity by creating defects, oxygen vacancies, or oxygen species with different reactivities. It was also found that a high surface Co3+/Co2+ ratio is necessary for achieving high catalytic performance in the oxidation of VOCs. Catalysis ; Toluene ; Chemistry ; Catalytic oxidation ; Cobalt ; Oxygen ; Specific surface area ; Chemical engineering ; Inorganic chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Frédéric Dumur
Source: European Polymer Journal (article, 2023-11-17)
Field: Chemistry — Organic Chemistry

Recent advances on phenothiazine-based oxime esters as visible light photoinitiators of polymerization Oxime ; Phenothiazine ; Photochemistry ; Chromophore ; Photopolymer ; Polymerization ; Homolysis ; Chemistry ; Visible spectrum ; Photoinitiator ; Bond cleavage ; Merocyanine ; Radical ; Polymer ; Materials science ; Organic chemistry ; Monomer ; Catalysis ; Photochromism Photopolymerization techniques and applications ; Radical Photochemical Reactions ; Photochromic and Fluorescence Chemistry
Authors: Elena Pérez‐Mayoral | Marina Godino‐Ojer | Luisa M. Pastrana‐Martínez | Sergio Morales‐Torres | Francisco J. Maldonado‐Hódar
Source: ChemCatChem (article, 2023-10-16)
Field: Chemistry — Organic Chemistry

Eco‐sustainable Synthesis of <i>N</i>‐containing Heterocyclic Systems Using Porous Carbon Catalysts Abstract From the most classic carbon materials (CMs) to the advanced ones, all of them integrate a promising catalyst set in terms of sustainability and energy efficiency for a greener future. Different synthetic strategies concerning to the catalytic synthesis of relevant N ‐containing heterocycles are herein described to address the great potential of the referred catalysts flying over what has been done and all that remains to be done. Current trends in this field involve structure‐activity relationships establishment also considering the reaction mechanisms understanding and the identification of active catalytic sites, as function of both experimental datasets, emphasizing on operando characterization techniques, and theoretical studies which will significantly contribute to the design of custom‐made catalysts as a new horizon. Catalysis ; Carbon fibers ; Characterization (materials science) ; Nanotechnology ; Biochemical engineering ; Function (biology) ; Sustainability ; Materials science ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Engineering Nanomaterials for catalytic reactions ; Multicomponent Synthesis of Heterocycles ; Microwave-Assisted Synthesis and Applications
Authors: Yahaya Saadu Itas | Abdussalam Balarabe Suleiman | Chifu Ebenezer Ndikilar | Abdullahi Lawal | Razif Razali | Ismail Ibrahim Idowu | Mayeen Uddin Khandaker | Amina Muhammad Danmadami | Pervaiz Ahmad | Talha Bin Emran | Mohammad Rashed Iqbal Faruque
Source: Journal of Chemistry (article, 2023-04-07)
Field: Materials Science — Materials Chemistry

First-Principle Studies of the Structural, Electronic, and Optical Properties of Double-Walled Carbon Boron Nitride Nanostructures Heterosystem under Various Interwall Distances Structural, electronic, and optical properties of a new combined system of carbon and boron nitride nanotubes are studied using the DFT first principles as implemented in Quantum ESPRESSO codes. The corrections to the quasi-particle energies were studied via GW hybrid functional implemented in the YAMBO code within the many-body perturbation theory. The studies were performed under different interwall distances of 3.0 nm, 2.5 nm, and 1.5 nm between CNTs and BNNTs. The results showed that the structural properties demonstrated high stability of the double-walled carbon boron nitride nanotube (DWCBNNT) systems under interwall distance (IWD) of 3.00 nm, 2.50 nm, and 1.50 nm. Results also demonstrated an inverse variation between the IWD and the diameter of the DWCBNNT system. In terms of the electronic properties, all three configurations of the DWCBNNTs reveal semiconducting behavior under KS-DFT showing a direct band gap of 3.30 eV, 1.79 eV, and 0.81 eV under IWD of 3.0 nm, 2.5 nm, and 1.5 nm, respectively. Furthermore, the band gap of the DWCBNNT increases with an increase in IWD (decrease in inner tube diameter) and decreases with a decrease in IWD (increase in inner tube diameter). In all three cases, the bands are formed by the molecular orbitals of the armchair CBNNT which are transformed to a series of continuous energy levels; the behaviors of electrons that formed the heterostructure are related to the behavior of electrons in B, C, and N atoms. From the optical properties perspective, the studies were conducted in parallel and perpendicular directions to the nanotubes’ axes. The presence of static dielectric functions in parallel direction at 3.3, 3.4, and 4.5 for nanotubes under 3.0 nm, 2.5 nm, and 1.5 nm demonstrated optical refraction. Refractions were also observed in directions perpendicular to the nanotubes. Furthermore, optical reflections occur when there is a higher absorption. The ability of these CBNNT hybrid systems to refract in all directions revealed the most exciting properties of the armchair CBNNT suitable to be used in magnifying glass materials. The findings further imply that the optical absorption coefficient is inversely related to the diameter of the nanotubes and is directly correlated to the band gap. Boron nitride ; Chemistry ; Band gap ; Density functional theory ; Electron ; Boron ; Heterojunction ; Electronic structure ; Nanotechnology ; Molecular physics ; Computational chemistry ; Materials science ; Optoelectronics ; Physics ; Organic chemistry Boron and Carbon Nanomaterials Research ; Graphene research and applications ; Diamond and Carbon-based Materials Research
Authors: Zhenzi Yu | Shubham Jamdade | Xiaohan Yu | Xuqing Cai | David S. Sholl
Source: The Journal of Physical Chemistry Letters (article, 2023-07-18)
Field: Chemistry — Inorganic Chemistry

Efficient Generation of Large Collections of Metal–Organic Framework Structures Containing Well-Defined Point Defects High-throughput molecular simulations of metal-organic frameworks (MOFs) are a useful complement to experiments to identify candidates for chemical separation and storage. All previous efforts of this kind have used simulations in which MOFs are approximated as defect-free. We introduce a tool to readily generate missing-linker defects in MOFs and demonstrate this tool with a collection of 507 defective MOFs. We introduce the concept of the maximum possible defect concentration; at higher defect concentrations, deviations from the defect-free crystal structure would be readily evident experimentally. We studied the impact of defects on molecular adsorption as a function of defect concentrations. Defects have a slightly negative or negligible influence on adsorption at low pressures for ethene, ethane, and CO<sub>2</sub> but a strong positive influence for methanol due to hydrogen bonding with defects. Defective structures tend to have loadings slightly higher than those of defect-free structures for all adsorbates at elevated pressures. Crystallographic defect ; Linker ; Materials science ; Adsorption ; Metal-organic framework ; Chemical physics ; Metal ; Nanotechnology ; Crystallography ; Chemistry ; Physical chemistry ; Computer science ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Enhanced Oil Recovery Techniques
Authors: Chrysoula Katrilaka | Niki Karipidou | Nestor Petrou | Chris Manglaris | George Katrilakas | Anastasios Nektarios Tzavellas | Maria Pitou | Eleftherios Tsiridis | Theodora Choli‐Papadopoulou | Amalia Aggeli
Source: Preprints.org (preprint, 2023-05-30)
Field: Materials Science — Biomaterials

Freeze-Drying Process for the Fabrication of Collagen-Based Sponges as Medical Devices in Biomedical Engineering Freeze-drying is a well-established process in biomedical engineering for the fabrication of three-dimensional open-porous medical devices, especially those based on biopolymers. One of the most used biopolymers in this field is collagen, the most abundant protein in the human body and the main component of the extracellular-matrix, as well as its derivatives. Freeze-dried collagen-based sponges with a wide variety of attributes can be produced by design and have led to a wide range of successful commercial medical devices, foremost for dental, orthopedic, hemostatic and neuronal applications. However, this is still considered a high-cost and time-consuming process that is often used in a non-optimized manner. By combining advances in other technological fields, the opportunity arises to further evolve this process in a sustainable manner, and optimize the resulting products as well as create new opportunities in this field. Fabrication ; Process (computing) ; Tissue engineering ; Nanotechnology ; Materials science ; Medical device ; Extracellular matrix ; Biochemical engineering ; Biomedical engineering ; Computer science ; Process engineering ; Engineering ; Chemistry ; Medicine Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Collagen: Extraction and Characterization
Authors: James R. Neilson | Matthew J. McDermott | Kristin A. Persson
Source: Journal of materials research/Pratt's guide to venture capital sources (article, 2023-05-25)
Field: Materials Science — Materials Chemistry

Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry Materials science ; Schematic ; Metastability ; Metathesis ; Nucleation ; Nanotechnology ; Chemical physics ; Biochemical engineering ; Chemistry ; Thermodynamics ; Physics ; Polymerization ; Organic chemistry Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; X-ray Diffraction in Crystallography
Authors: Chunlian Hao | Zhencui Ge | Rajamani Krishna | Hao Ren | Houyu Zhu | Yuhua Chi | Wen Zhao | Xiuping Liu | Wenyue Guo
Source: Chemical Engineering Journal (article, 2023-06-30)
Field: Chemistry — Inorganic Chemistry

Fine-tuning channel structure and surface chemistry of stable bismuth-organic frameworks for efficient C2H4 purification through reversely trapping CO2 and C2H2 Ternary operation ; Electronegativity ; Adsorption ; Chemistry ; Selectivity ; Density functional theory ; Bismuth ; Chemical engineering ; Computational chemistry ; Catalysis ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Carbon dioxide utilization in catalysis
Authors: Segun D. Oladipo | Sizwe J. Zamisa | Abosede A. Badeji | Murtala A. Ejalonibu | Adesola A. Adeleke | Isiaka A. Lawal | Amr Henni | Monsurat M. Lawal
Source: Scientific Reports (article, 2023-08-17)
Field: Chemistry — Organic Chemistry

Ni2+ and Cu2+ complexes of N-(2,6-dichlorophenyl)-N-mesityl formamidine dithiocarbamate structural and functional properties as CYP3A4 potential substrates Metal compounds continued to attract diverse applications due to their malleability in several capacities. In this study, we present our findings on the crystal structures and functional properties of Ni<sup>2+</sup> and Cu<sup>2+</sup> complexes of N'-(2,6-dichlorophenyl)-N-mesitylformamidine dithiocarbamate (L) comprising [Ni-(L)<sub>2</sub>] (1) and [Cu-(L)<sub>2</sub>] (2) with a four-coordinate metal center. We established the two complex structures through <sup>1</sup>H and <sup>13</sup>C nuclear magnetic resonance (NMR), elemental, and single-crystal X-ray analysis. The analyses showed that the two complexes are isomorphous, having P2<sub>1</sub>/c as a space group and a unit-cell similarity index (π) of 0.002. The two complexes conform to a distorted square planar geometry around the metal centers. The calculated and experimental data, including bond lengths, angles, and NMR values, are similar. Hirshfeld surface analysis revealed the variational contribution of the different types of intermolecular contacts driven by the crystal lattice of the two solvated complexes. Our knowledge of the potential biological implication of these structures enabled us to probe the compounds as prospective CYP3A4 inhibitors. This approach mimics current trends in pharmaceutical design and biomedicine by incorporating potentially active molecules into various media to predict their biological efficacies. The simulations show appreciable binding of compounds 1 and 2 to CYP3A4 with average interaction energies of -97 and -87 kcal/mol, respectively. The protein attains at least five conformational states in the three studied models using a Gaussian Mixture Model-based clustering and free energy prediction. Electric field analysis shows the crucial residues to substrate binding at the active site, enabling CYP3A4 structure to function prediction. The predicted inhibition with these Ni<sup>2+</sup> and Cu<sup>2+</sup> complexes indicates that CYP3A4 overexpression in a diseased state like cancer would reduce, thereby increasing the chemotherapeutic compounds' shelf-lives for adsorption. This multidimensional study addresses various aspects of molecular metal electronics, including their application as substrate-mimicking inhibitors. The outcome would enable further research on bio-metal compounds of critical potential. Dithiocarbamate ; Lattice energy ; Crystallography ; Crystal structure ; Chemistry ; Metal ; Molecule ; Binding energy ; Density functional theory ; Computational chemistry ; Physics ; Organic chemistry Organometallic Compounds Synthesis and Characterization ; Metal complexes synthesis and properties ; Crystal structures of chemical compounds
Authors: Maciej P. Polak | Dane Morgan
Source: arXiv (Cornell University) (preprint, 2023-03-07)
Field: Materials Science — Materials Chemistry

Extracting Accurate Materials Data from Research Papers with Conversational Language Models and Prompt Engineering There has been a growing effort to replace manual extraction of data from research papers with automated data extraction based on natural language processing, language models, and recently, large language models (LLMs). Although these methods enable efficient extraction of data from large sets of research papers, they require a significant amount of up-front effort, expertise, and coding. In this work we propose the ChatExtract method that can fully automate very accurate data extraction with minimal initial effort and background, using an advanced conversational LLM. ChatExtract consists of a set of engineered prompts applied to a conversational LLM that both identify sentences with data, extract that data, and assure the data's correctness through a series of follow-up questions. These follow-up questions largely overcome known issues with LLMs providing factually inaccurate responses. ChatExtract can be applied with any conversational LLMs and yields very high quality data extraction. In tests on materials data we find precision and recall both close to 90% from the best conversational LLMs, like ChatGPT-4. We demonstrate that the exceptional performance is enabled by the information retention in a conversational model combined with purposeful redundancy and introducing uncertainty through follow-up prompts. These results suggest that approaches similar to ChatExtract, due to their simplicity, transferability, and accuracy are likely to become powerful tools for data extraction in the near future. Finally, databases for critical cooling rates of metallic glasses and yield strengths of high entropy alloys are developed using ChatExtract. Computer science ; Correctness ; Data extraction ; Natural language processing ; Data quality ; Data science ; Information extraction ; Artificial intelligence ; Data mining ; Information retrieval ; Programming language ; Engineering Machine Learning in Materials Science ; Nuclear Materials and Properties ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Yuan Zhao | Yinhua Liu | Hang Xu | Qianlong Fan | Chunyou Zhu | Junhui Liu | Mengcheng Zhu | Xuan Wang | Anqi Niu
Source: Molecules (review, 2023-08-01)
Field: Chemistry — Organic Chemistry

Preparation and Application of Magnetic Composites Using Controllable Assembly for Use in Water Treatment: A Review The use of magnetic composites in wastewater treatment has become widespread due to their high flocculating characteristics and ferromagnetism. This review provides an analysis and summary of the preparation and application of magnetic composites through controllable assembly for use in wastewater treatment. The applications of magnetic composites include the treatment of dye wastewater, heavy metal wastewater, microalgae suspensions, and oily wastewater. Additionally, the recycling and regeneration of magnetic composites have been investigated. In the future, further research could be focused on improving the assembly and regeneration stability of magnetic composites, such as utilizing polymers with a multibranched structure. Additionally, it would be beneficial to explore the recycling and regeneration properties of these composites. Materials science ; Wastewater ; Composite material ; Sewage treatment ; Magnetic nanoparticles ; Polymer ; Regeneration (biology) ; Waste management ; Nanotechnology ; Nanoparticle ; Engineering Nanomaterials for catalytic reactions ; Membrane Separation Technologies ; Adsorption and biosorption for pollutant removal
Authors: Levan Chkhartishvili | Archil Mikeladze | Otar Tsagareishvili | V. Kvatchadze | Valery Tavkhelidze | Z. Mestvirishvili | D. G. Driaev | Natia Barbakadze | Lili Nadaraia | Ketevan Sarajishvili | Irma Jinikashvili | Manana Buzariashvili | Roin Chedia
Source: Condensed Matter (article, 2023-04-20)
Field: Materials Science — Materials Chemistry

Advanced Boron Carbide Matrix Nanocomposites Obtained from Liquid-Charge: Focused Review Boron carbide is known as a hard material; it possesses a unique complex of physical-mechanical properties and has diverse applications in industries. An expansion of its field of uses stems from the creation of boron carbide matrix nanocomposite materials. In view of this perspective, an effective liquid-charge synthesizing method for their components in nanopowder form has been proposed. This paper provides a focused review on advanced boron carbide matrix ceramic and metal-ceramic nanocomposites recently obtained by the authors using this method. Particular attention is paid to the characterization of boron carbide nanocomposites, including some ceramic borides, metallic alloys and also other metal-ceramic composites. Boron carbide ; Materials science ; Nanocomposite ; Ceramic ; Carbide ; Boron ; Silicon carbide ; Composite material ; Ceramic matrix composite ; Matrix (chemical analysis) ; Chemistry Boron and Carbon Nanomaterials Research ; Advanced materials and composites ; Advanced ceramic materials synthesis
Authors: Sam J. Silva | Christoph A. Keller
Source: Artificial Intelligence for the Earth Systems (article, 2023-12-21)
Field: Materials Science — Materials Chemistry

Limitations of XAI Methods for Process-Level Understanding in the Atmospheric Sciences Abstract Explainable artificial intelligence (XAI) methods are becoming popular tools for scientific discovery in the Earth and atmospheric sciences. While these techniques have the potential to revolutionize the scientific process, there are known limitations in their applicability that are frequently ignored. These limitations include that XAI methods explain the behavior of the AI model and not the behavior of the training dataset, and that caution should be used when these methods are applied to datasets with correlated and dependent features. Here, we explore the potential cost associated with ignoring these limitations with a simple case study from the atmospheric chemistry literature – learning the reaction rate of a bimolecular reaction. We demonstrate that dependent and highly correlated input features can lead to spurious process-level explanations. We posit that the current generation of XAI techniques should largely only be used for understanding system-level behavior and recommend caution when using XAI methods for process-level scientific discovery in the Earth and atmospheric sciences. Spurious relationship ; Process (computing) ; Computer science ; Simple (philosophy) ; Data science ; Management science ; Biochemical engineering ; Machine learning ; Epistemology ; Engineering ; Philosophy Machine Learning in Materials Science ; Explainable Artificial Intelligence (XAI) ; Advanced Text Analysis Techniques
Authors: Zizhen Ding | Travis J. Klein | Christopher Barner‐Kowollik | Mohammad Mirkhalaf
Source: Materials Horizons (review, 2023-01-01)
Field: Materials Science — Biomaterials

Multifunctional nacre-like materials Nacre, the iridescent inner layer of seashells, displays an exceptional combination of strength and toughness due to its 'brick-wall' architecture. Significant research has been devoted to replicating nacre's architecture and its associated deformation and failure mechanisms. Using the resulting materials in applications necessitates adding functionalities such as self-healing, force sensing, bioactivity, heat conductivity and resistance, transparency, and electromagnetic interference shielding. Herein, progress in the fabrication, mechanics, and multi-functionality of nacre-like materials, particularly over the past three years is systematically and critically reviewed. The fabrication techniques reviewed include 3D printing, freeze-casting, mixing/coating-assembling, and laser engraving. The mechanical properties of the resulting materials are discussed in comparison with their constituents and previously developed nacre mimics. Subsequently, the progress in incorporating multifunctionalities and the resulting physical, chemical, and biological properties are evaluated. We finally provide suggestions based on 3D/4D printing, advanced modelling techniques, and machine elements to make reprogrammable nacre-like components with complex shapes and small building blocks, tackling some of the main challenges in the science and translation of these materials. Nanotechnology ; Materials science ; Fabrication ; Work (physics) ; Engineering ; Mechanical engineering ; Medicine Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Paleontology and Stratigraphy of Fossils