jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: G. B. Olson | Zhongkai Liu
Source: arXiv (Cornell University) (preprint, 2023-05-08)
Field: Materials Science — Materials Chemistry

Genomic Materials Design: CALculation of PHAse Dynamics The CALPHAD system of fundamental phase-level databases, now known as the Materials Genome, has enabled a mature technology of computational materials design and qualification that has already met the acceleration goals of the national Materials Genome Initiative. As first commercialized by QuesTek Innovations, the methodology combines efficient genomic-level parametric design of new material composition and process specifications with multidisciplinary simulation-based forecasting of manufacturing variation, integrating efficient uncertainty management. Recent projects demonstrated under the multi-institutional CHiMaD Design Center notably include novel alloys designed specifically for the new technology of additive manufacturing. With the proven success of the CALPHAD-based Materials Genome technology, current university research emphasizes new methodologies for affordable accelerated expansion of more accurate CALPHAD databases. Rapid adoption of these new capabilities by US apex corporations has compressed the materials design and development cycle to under 2 years, enabling a new "materials concurrency" integrated into a new level of concurrent engineering supporting an unprecedented level of manufacturing innovation. CALPHAD ; Multidisciplinary approach ; Systems engineering ; Computer science ; Concurrent engineering ; Phase (matter) ; Manufacturing engineering ; Engineering ; Process engineering ; Process integration Machine Learning in Materials Science ; Aluminum Alloy Microstructure Properties ; Titanium Alloys Microstructure and Properties
Authors: Yuan Meng | Hongkun Zhong | Zhihao Xu | Tiantian He | Justin S. Kim | Sangmoon Han | Yijie Shen | Mali Gong | Sang‐Hoon Bae | Qirong Xiao
Source: arXiv (Cornell University) (preprint, 2023-05-12)
Field: Materials Science — Materials Chemistry

Allying nanophotonic structures with two-dimensional van der Waals materials The integration of two-dimensional (2D) materials with photonic structures has catalyzed a wide spectrum of optical and optoelectronic applications. Conventional nanophotonic structures generally lack efficient reconfigurability and multifunctionality. The atomically thin 2D van der Waals materials can thus infuse new functionality and reconfigurability to the well-established library of photonic structures such as integrated waveguides, optical fibers, photonic crystals, micro-cavities, and metasurface, to name a few. Thanks to the handiness of van der Waals interfaces, the 2D materials can be easily transferred and mixed with other prefabricated photonic templates with high degrees of freedom, and can act as the optical gain, modulation, sensing, or plasmonic media for diverse applications. Here we review recent advents on combining 2D materials to nanophotonic structures for new functionality development or performance enhancements. Challenges and emerging opportunities in integrating van der Waals building blocks beyond 2D materials are also discussed. Reconfigurability ; Nanophotonics ; van der Waals force ; Photonics ; Nanotechnology ; Materials science ; Optoelectronics ; Plasmon ; Computer science ; Physics ; Telecommunications ; Molecule 2D Materials and Applications ; Advanced Fiber Laser Technologies ; Luminescence and Fluorescent Materials
Authors: In Hwan Jung | Jieun Lee | Seung Soo Shin | Youn‐Jung Kang | Tae Seok Seo | Bum Jun Park
Source: Polymers (article, 2023-03-28)
Field: Materials Science — Materials Chemistry

Fabrication of Partially Etched Polystyrene Nanoparticles Non-spherical polymer nanoparticles (NPs) have gained attention in various fields, but their fabrication remains challenging. In this study, we present a simple protocol for synthesizing partially etched polystyrene (PS) nanoparticles through emulsion polymerization and chemical etching. By adjusting the degree of crosslinking, we selectively dissolve the weakly crosslinked portions of the particles, resulting in partially etched PS NPs with increased surface area. These partially etched NPs are evaluated for their use as solid surfactants in Pickering emulsions, where they demonstrate significantly improved emulsion stability compared to intact spherical NPs. Our results contribute to the field of nanoparticle shape control and provide insights into developing novel materials for various applications, particularly in the area of solid surfactant usage. Additionally, the importance of conducting cellular toxicity studies using these partially etched NPs for future work is also emphasized. Polystyrene ; Materials science ; Nanoparticle ; Fabrication ; Pickering emulsion ; Polymer ; Nanotechnology ; Emulsion ; Etching (microfabrication) ; Pulmonary surfactant ; Chemical engineering ; Emulsion polymerization ; Polymerization ; Composite material Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Polymer Surface Interaction Studies
Authors: Miguel Ortíz-Flores | Marcos González-Pérez | Andrés Portilla | Marvin A. Soriano‐Ursúa | Javier Pérez‐Durán | Araceli Montoya-Estrada | Guillermo Ceballos | Nayelli Nájera
Source: Inorganics (article, 2023-04-14)
Field: Chemistry — Organic Chemistry

Reverse Screening of Boronic Acid Derivatives: Analysis of Potential Antiproliferative Effects on a Triple-Negative Breast Cancer Model In Vitro It has been demonstrated that different organoboron compounds interact with some well-known molecular targets, including serine proteases, transcription factors, receptors, and other important molecules. Several approaches to finding the possible beneficial effects of boronic compounds include various in silico tools. This work aimed to find the most probable targets for five aromatic boronic acid derivatives. In silico servers, SuperPred, PASS-Targets, and Polypharmacology browser 2 (PPB2) suggested that the analyzed compounds have anticancer properties. Based on these results, the antiproliferative effect was evaluated using an in vitro model of triple-negative breast cancer (4T1 cells in culture). It was demonstrated that phenanthren-9-yl boronic acid and 6-hydroxynaphthalen-2-yl boronic acid have cytotoxic properties at sub-micromolar concentrations. In conclusion, using in silico approaches and in vitro analysis, we found two boronic acid derivatives with potential anticancer activity. In silico ; Boronic acid ; In vitro ; Chemistry ; Biochemistry ; Serine ; Combinatorial chemistry ; Triple-negative breast cancer ; Stereochemistry ; Pharmacology ; Computational biology ; Cancer ; Breast cancer ; Biology ; Enzyme Synthetic Organic Chemistry Methods ; Ferrocene Chemistry and Applications ; Click Chemistry and Applications
Authors: S. Chitrarasu | A. Selvam A. Selvam | M. Yogapriya | K. i Boopath | K. Selvapriya
Source: Oriental Journal Of Chemistry (article, 2023-10-30)
Field: Materials Science — Materials Chemistry

Synthesis of CeO2-GO Nano Composite and its Impact on SOD1 Protein Through Computation Study: Molecular Docking Motor neuron disease (MND) has become the most widespread neurodegenerative disease, like ALS, AD, and PD, affecting millions of human beings worldwide. Among these, ALS disease plays a major role in MND. The metal oxides have an essential role in neurodegenerative diseases. Cerium oxide nanoparticles have received a lot of attention in recent years as a potential future remedy for treating a variety of problems due to their redox activity, free radical scavenging capabilities, biofilm suppression, and other features. We are using molecular docking experiments to better understand the interaction of transition metal oxides (CeO2) with mutated and Non-mutated SOD1 proteins. Through the use of molecular docking studies, the structural relationship between amino acids, binding energy, and ligand efficiency was investigated. Auto-dock analysis also reveals that the CeO2 nanoparticle has significant binding energy. In this work, we synthesize a Cerium oxide/GO composite and examine its impact on mutant and non-mutant SOD1 proteins, as well as antioxidant assays (SOD3), anti-microbial activity, and CV analysis. Docking (animal) ; Chemistry ; Cerium oxide ; SOD1 ; Mutant ; Nanotechnology ; Computational biology ; Biochemistry ; Oxide ; Biology ; Organic chemistry ; Materials science ; Medicine ; Gene Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Nanocluster Synthesis and Applications
Authors: Emily P. Greenstein | Kenneth R. Poeppelmeier | Laurence D. Marks
Source: Inorganic Chemistry (article, 2023-03-15)
Field: Materials Science — Materials Chemistry

Wet to Dry Controls Lanthanide Scandate Synthesis The choice of temperature and gas conditions used in a water pressure-controlled reactor is guided by density functional theory (DFT) to synthesize nearly phase-pure lanthanide scandate nanoparticles (LnScO<sub>3</sub>, Ln = La, Nd, Sm, Gd). In this synthetic method, low water-vapor partial pressures, well below water's gas liquidus, inhibit particle growth, while an excess of water vapor results in undesired rare-earth hydroxide and oxyhydroxide secondary phases. The optimal humidity for high-purity LnScO<sub>3</sub> particle synthesis is shown to vary with the lanthanide; DFT is used to calculate the thermodynamics of secondary phase formation for each lanthanide tested such that the role of water vapor may be quantified and used to maintain phase purity (greater than 96 mol %) across the series. The combination of thermodynamic calculation and experimental confirmation with this pressure-controlled reactor provides an opportunity to explore analogous syntheses of other inorganic perovskite nanoparticles. Lanthanide ; Chemistry ; Liquidus ; Nanoparticle ; Water vapor ; Phase (matter) ; Particle (ecology) ; Vapor pressure ; Partial pressure ; Particle size ; Vapour pressure of water ; Density functional theory ; Humidity ; Chemical engineering ; Thermodynamics ; Physical chemistry ; Organic chemistry ; Computational chemistry ; Ion Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials ; Catalytic Processes in Materials Science
Authors: Lin Wang | Yuhan Guan | Yaohua Zhang
Source: Discrete Dynamics in Nature and Society (article, 2023-12-14)
Field: Chemistry — Analytical Chemistry

Evaluation of Flavor Type of Tobacco Blending Module: A Prediction Model Based on Near-Infrared Spectrum Near-infrared spectrum technology is extensively employed in assessing the quality of tobacco blending modules, which serve as the fundamental units of cigarette production. This technology provides valuable technical support for the scientific evaluation of these modules. In this study, we selected near-infrared spectral data from 238 tobacco blending module samples collected between 2017 and 2019. Combining the power of XGBoost and deep learning, we constructed a flavor prediction model based on feature variables. The XGBoost model was utilized to extract essential information from the high-dimensional near-infrared spectra, while a convolutional neural network with an attention mechanism was employed to predict the flavor type of the modules. The experimental results demonstrate that our model exhibits excellent learning and prediction capabilities, achieving an impressive 95.54% accuracy in flavor category recognition. Therefore, the proposed method of predicting flavor types based on near-infrared spectral features plays a valuable role in facilitating rapid positioning, scientific evaluation, and cigarette formulation design for tobacco blending modules, thereby assisting decision-making processes in the tobacco industry. Flavor ; Computer science ; Infrared ; Feature (linguistics) ; Artificial intelligence ; Convolutional neural network ; Artificial neural network ; Pattern recognition (psychology) ; Food science ; Physics ; Optics ; Chemistry Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Meat and Animal Product Quality
Authors: Ulises Guevara | Jesús Nuñez | Rafael Lozada-Yavina | Anton Tiutiunnyk | Laura M. Pérez | Pablo Díaz | Neudo Urdaneta | D. Laroze
Source: Materials (article, 2023-04-12)
Field: Chemistry — Spectroscopy

Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone Using NMR 13C, 1H and 11B through the Density Functional Theory The use of computational methods that allow us to perform characterization on new compounds is not a novelty; nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques and methods are required to adjust to the new structural model. The case of nuclear magnetic resonance characterization of boronate esters is fascinating because of its widespread use in materials science. In this paper, we use density functional theory to characterize the structure of the compound 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanonea by means of nuclear magnetic resonance. We studied the compound in its solid form with the PBE-GGA and PBEsol-GGA functionals, with a set of plane wave functions and an augmented wave projector, which included gauge in CASTEP and its molecular structure with the B3LYP functional using the package Gaussian 09. In addition, we performed the optimization and calculation of the chemical shifts and isotropic nuclear magnetic resonance shielding of 1H, 13C, and 11B. Finally, we analyzed and compared the theoretical results with experimental diffractometric data observing a good approximation. Density functional theory ; Characterization (materials science) ; Electromagnetic shielding ; CASTEP ; Gaussian ; Chemical shift ; Computational chemistry ; Plane wave ; Isotropy ; Materials science ; Chemistry ; Molecular physics ; Physical chemistry ; Physics ; Nanotechnology ; Quantum mechanics ; Composite material Advanced NMR Techniques and Applications ; Molecular spectroscopy and chirality ; Solid-state spectroscopy and crystallography
Authors: Thomas Ruh | Florian Schrenk | Tobias Berger | Christoph Rameshan
Source: Encyclopedia (article, 2023-11-23)
Field: Materials Science — Materials Chemistry

Perovskite-Type Oxides as Exsolution Catalysts in CO2 Utilization Perovskite-type oxides (ABO3) are a highly versatile class of materials. They are compositionally flexible, as their constituents can be chosen from a wide range of elements across the periodic table with a vast number of possible combinations. This flexibility enables the tuning of the materials’ properties by doping the A- and/or B-sites of the base structure, facilitating the application-oriented design of materials. The ability to undergo exsolution under reductive conditions makes perovskite-type oxides particularly well-suited for catalytic applications. Exsolution is a process during which B-site elements migrate to the surface of the material where they form anchored and finely dispersed nanoparticles that are crucially important for obtaining a good catalytic performance, while the perovskite base provides a stable support. Recently, exsolution catalysts have been investigated as possible materials for CO2 utilization reactions like reverse water–gas shift reactions or methane dry reforming. Perovskite (structure) ; Catalysis ; Materials science ; Flexibility (engineering) ; Base (topology) ; Chemical engineering ; Nanotechnology ; Methane ; Chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Chan Hwi Lee | Sangwoo Kim | Hogyun Seo | Kyung‐Jin Kim
Source: Journal of Microbiology and Biotechnology (article, 2023-08-18)
Field: Materials Science — Materials Chemistry

Structural and Biochemical Analysis of 3-Dehydroquinate Dehydratase from <i>Corynebacterium glutamicum</i> Dehydroquinate dehydratase (DHQD) catalyzes the conversion of 3-dehydroquinic acid (DHQ) into 3-dehydroshikimic acid in the mid stage of the shikimate pathway, which is essential for the biosynthesis of aromatic amino acids and folates. Here, we report two the crystal structures of type II DHQD (<i>Cg</i>DHQD) derived from <i>Corynebacterium glutamicum</i>, which is a widely used industrial platform organism. We determined the structures for <i>Cg</i>DHQD<sup>WT</sup> with the citrate at a resolution of 1.80Å and <i>Cg</i>DHQD<sup>R19A</sup> with DHQ complexed forms at a resolution of 2.00 Å, respectively. The enzyme forms a homododecamer consisting of four trimers with three interfacial active sites. We identified the DHQ-binding site of <i>Cg</i>DHQD and observed an unusual binding mode of citrate inhibitor in the site with a half-opened lid loop. A structural comparison of <i>Cg</i>DHQD with a homolog derived from <i>Streptomyces coelicolor</i> revealed differences in the terminal regions, lid loop, and active site. Particularly, <i>Cg</i>DHQD, including some <i>Corynebacterium</i> species, possesses a distinctive residue P105, which is not conserved in other DHQDs at the position near the 5-hydroxyl group of DHQ. Replacements of P105 with isoleucine and valine, conserved in other DHQDs, caused an approximately 70% decrease in the activity, but replacement of S103 with threonine (<i>Cg</i>DHQD<sup>S103T</sup>) caused a 10% increase in the activity. Our biochemical studies revealed the importance of key residues and enzyme kinetics for wild type and <i>Cg</i>DHQD<sup>S103T</sup>, explaining the effect of the variation. This structural and biochemical study provides valuable information for understanding the reaction efficiency that varies due to structural differences caused by the unique sequences of <i>Cg</i>DHQD. Corynebacterium glutamicum ; Dehydratase ; Biochemistry ; Stereochemistry ; Active site ; Corynebacterium ; Valine ; Lyase ; Biosynthesis ; Amino acid ; Isoleucine ; Aromatic amino acids ; Enzyme ; Chemistry ; Shikimic acid ; Streptomyces coelicolor ; Threonine ; Streptomyces ; Shikimate pathway ; Biology ; Leucine ; Bacteria ; Serine Enzyme Structure and Function ; Microbial Metabolic Engineering and Bioproduction ; Biochemical and Molecular Research
Authors: Emily J. Luke | Jason Potticary | Sven Friedemann | Simon R. Hall
Source: Dalton Transactions (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Rapid sol–gel synthesis of honeycomb-layered Na<sub>3</sub>Ni<sub>2</sub>BiO<sub>6</sub> and orthorhombic Na<sub>3</sub>Ca<sub>2</sub>BiO<sub>6</sub> The A<sub>3</sub>M<sub>2</sub>M'O<sub>6</sub> type materials Na<sub>3</sub>Ca<sub>2</sub>BiO<sub>6</sub> and Na<sub>3</sub>Ni<sub>2</sub>BiO<sub>6</sub> were successfully synthesised through two sol-gel techniques - a method based on a natural deep eutectic solvent, and a biopolymer-mediated synthesis. The materials were analysed using Scanning Electron Microscopy to determine if there was a difference in final morphology between the two methods, and it was found that the natural deep eutectic solvent method resulted in a more porous morphology. For both materials, the optimum dwell temperature was found to be 800 °C, which in the case of Na<sub>3</sub>Ca<sub>2</sub>BiO<sub>6</sub> was a much less energy-intensive synthesis process than its seminal solid-state synthesis. Magnetic susceptibility measurements were undertaken on both materials. It was found that Na<sub>3</sub>Ca<sub>2</sub>BiO<sub>6</sub> exhibits only weak, temperature independent paramagnetism. Na<sub>3</sub>Ni<sub>2</sub>BiO<sub>6</sub> was found to be antiferromagnetic, with a Néel temperature of 12 K, in line with previously reported results. Orthorhombic crystal system ; Materials science ; Cathode ; Sodium ; Ion ; Crystallography ; Chemical engineering ; Inorganic chemistry ; Nuclear chemistry ; Nanotechnology ; Chemistry ; Metallurgy ; Physical chemistry ; Crystal structure Multiferroics and related materials ; Advanced Condensed Matter Physics ; Layered Double Hydroxides Synthesis and Applications
Authors: Longhui Yu | Hugh Nakamura
Source: ChemRxiv (preprint, 2023-07-12)
Field: Chemistry — Organic Chemistry

Short, Scalable Access to Pyrrovobasine A concise, gram-scale synthesis of pyrrovobasine (1) is reported. Key transformations include a 3-step decagram-scale synthesis of the tetracyclic compound without protecting groups, Mn-mediated direct radical cyclization, and introducing a naturally rare pyrraline structure. The synthesis is designed to be applicable to gram-scale synthesis using inexpensive and readily available reagents. Scalability ; Combinatorial chemistry ; Gram ; Scale (ratio) ; Key (lock) ; Reagent ; Computer science ; Chemistry ; Nanotechnology ; Organic chemistry ; Materials science ; Physics ; Database ; Operating system Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: K. S. Li | Hsin-Yu Ko | Robert A. DiStasio | Anil Damle
Source: arXiv (Cornell University) (preprint, 2023-05-17)
Field: Materials Science — Materials Chemistry

An unambiguous and robust formulation for Wannier localization We provide a new variational definition for the spread of an orbital under periodic boundary conditions (PBCs) that is continuous with respect to the gauge, consistent in the thermodynamic limit, well-suited to diffuse orbitals, and systematically adaptable to schemes computing localized Wannier functions. Existing definitions do not satisfy all these desiderata, partly because they depend on an "orbital center"-an ill-defined concept under PBCs. Based on this theoretical development, we showcase a robust and efficient (10x-70x fewer iterations) localization scheme across a range of materials. Wannier function ; Periodic boundary conditions ; Atomic orbital ; Boundary (topology) ; Scheme (mathematics) ; Gauge (firearms) ; Limit (mathematics) ; Range (aeronautics) ; Computer science ; Physics ; Boundary value problem ; Mathematics ; Mathematical analysis ; Quantum mechanics ; Materials science ; Electron X-ray Diffraction in Crystallography ; Advanced Chemical Physics Studies ; Quasicrystal Structures and Properties
Authors: Sushen Zhang | Vassilios S. Vassiliadis | Bogdan Dorneanu | Harvey Arellano‐García
Source: Applied Intelligence (article, 2023-07-31)
Field: Materials Science — Materials Chemistry

Hierarchical multi-scale parametric optimization of deep neural networks Abstract Traditionally, sensitivity analysis has been utilized to determine the importance of input variables to a deep neural network (DNN). However, the quantification of sensitivity for each neuron in a network presents a significant challenge. In this article, a selective method for calculating neuron sensitivity in layers of neurons concerning network output is proposed. This approach incorporates scaling factors that facilitate the evaluation and comparison of neuron importance. Additionally, a hierarchical multi-scale optimization framework is proposed, where layers with high-importance neurons are selectively optimized. Unlike the traditional backpropagation method that optimizes the whole network at once, this alternative approach focuses on optimizing the more important layers. This paper provides fundamental theoretical analysis and motivating case study results for the proposed neural network treatment. The framework is shown to be effective in network optimization when applied to simulated and UCI Machine Learning Repository datasets. This alternative training generates local minima close to or even better than those obtained with the backpropagation method, utilizing the same starting points for comparative purposes within a multi-start optimization procedure. Moreover, the proposed approach is observed to be more efficient for large-scale DNNs. These results validate the proposed algorithmic framework as a rigorous and robust new optimization methodology for training (fitting) neural networks to input/output data series of any given system. Graphical Abstract Computer science ; Backpropagation ; Artificial neural network ; Maxima and minima ; Sensitivity (control systems) ; Parametric statistics ; Artificial intelligence ; Scale (ratio) ; Machine learning ; Scaling ; Mathematics Machine Learning in Materials Science ; Neural Networks and Applications ; Machine Learning and Data Classification