jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pavlo Nikolaienko | Karl J. J. Mayrhofer
Source: Current Opinion in Electrochemistry (article, 2022-07-07)
Field: Chemistry — Organic Chemistry

Accelerated parametrization of catalyst performance in organic electrosynthesis Process engineering ; Computer science ; Renewable energy ; Biochemical engineering ; Nanotechnology ; Environmental science ; Materials science ; Engineering ; Electrical engineering Radical Photochemical Reactions ; Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion
Authors: A. Senkić | J. Bajo | A. Supina | Borna Radatović | N. Vujičić
Source: arXiv (Cornell University) (preprint, 2022-10-07)
Field: Materials Science — Materials Chemistry

Effects of CVD Growth Parameters on Global and Local Optical Properties of MoS$_2$ Monolayers Semiconducting transition metal dichalcogenides (TMDs) combine strong light-matter interaction with good chemical stability and scalable fabrication techniques, and are thus excellent prospects for optoelectronic, photonic and light-harvesting applications. Controllable fabrication of high-quality TMD monolayers with low defect content is still challenging and hinders their adoption for technological application. The optical properties of chemical vapor deposition (CVD) grown monolayer MoS$_2$ are largely influenced by the stoichiometry during CVD by controlled sulfurization of molybdenum (Mo) precursors. Here, we investigate how the sulfur concentration influences the sample morphology and, both globally and locally, their optical response. We confirm that samples grown under a Mo:S &gt; 1:2 stoichiometric ratio have regular morphology facilitated by a moderate coverage of triangular monocrystals with excellent optical response. Our data-driven approach correlates growth conditions with crystal morphology and its optical response, providing a practical and necessary pathway to address the challenges towards the controlled synthesis of 2D TMDs and their alloys with desired optical and electronic properties. Monolayer ; Chemical vapor deposition ; Materials science ; Fabrication ; Molybdenum disulfide ; Stoichiometry ; Nanotechnology ; Optoelectronics ; Photonics ; Molybdenum ; Photonic crystal ; Chemical engineering ; Chemistry ; Composite material ; Metallurgy 2D Materials and Applications
Authors: Chun-Yen Liu | Shengbin Ye | Meng Li | Thomas P. Senftle
Source: The Journal of Chemical Physics (article, 2022-04-08)
Field: Materials Science — Materials Chemistry

A rapid feature selection method for catalyst design: Iterative Bayesian additive regression trees (iBART) Feature selection (FS) methods often are used to develop data-driven descriptors (i.e., features) for rapidly predicting the functional properties of a physical or chemical system based on its composition and structure. FS algorithms identify descriptors from a candidate pool (i.e., feature space) built by feature engineering (FE) steps that construct complex features from the system's fundamental physical properties. Recursive FE, which involves repeated FE operations on the feature space, is necessary to build features with sufficient complexity to capture the physical behavior of a system. However, this approach creates a highly correlated feature space that contains millions or billions of candidate features. Such feature spaces are computationally demanding to process using traditional FS approaches that often struggle with strong collinearity. Herein, we address this shortcoming by developing a new method that interleaves the FE and FS steps to progressively build and select powerful descriptors with reduced computational demand. We call this method iterative Bayesian additive regression trees (iBART), as it iterates between FE with unary/binary operators and FS with Bayesian additive regression trees (BART). The capabilities of iBART are illustrated by extracting descriptors for predicting metal-support interactions in catalysis, which we compare to those predicted in our previous work using other state-of-the-art FS methods (i.e., least absolute shrinkage and selection operator + l<sub>0</sub>, sure independence screening and sparsifying operator, and Bayesian FS). iBART matches the performance of these methods yet uses a fraction of the computational resources because it generates a maximum feature space of size O(10<sup>2</sup>), as opposed to O(10<sup>6</sup>) generated by one-shot FE/FS methods. Feature selection ; Feature (linguistics) ; Computer science ; Unary operation ; Bayesian probability ; Collinearity ; Feature vector ; Binary number ; Artificial intelligence ; Pattern recognition (psychology) ; Data mining ; Machine learning ; Algorithm ; Mathematics ; Statistics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Gaihua He | Yuping Duan | Xiaoping Dong | Xin Guo | Ye Liao
Source: Journal of Alloys and Compounds (article, 2022-02-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Compositional and morphological design of heterojunction modified by Schottky junction as highly efficient microwave absorbers Microwave ; Heterojunction ; Optoelectronics ; Materials science ; Schottky diode ; Schottky barrier ; Microwave applications ; Nanotechnology ; Telecommunications ; Engineering ; Dielectric Electromagnetic wave absorption materials ; Magnetic Properties and Synthesis of Ferrites ; Advanced Antenna and Metasurface Technologies
Authors: Fayçal Ikhouane
Source: Structural Control and Health Monitoring (article, 2022-04-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A data‐driven hysteresis model Hysteresis is a special type of behavior encountered in various fields of science and engineering. In civil engineering and smart structures, the Bouc–Wen model has been used extensively to represent materials with hysteresis. This model consists of a first-order scalar nonlinear differential equation that includes a few parameters for the standard version of the model and a large number of parameters for its extended versions. This said, whilst the properties of the standard Bouc–Wen model have been studied mathematically, the extensions of the model have only been studied using numerical simulations so that there are no mathematical formulas for the hysteresis loops that these extended models generate. Motivated by this issue, I propose a new model of hysteresis that does not include a finite number of parameters but rather includes several functions that are updated using experimental data. This data-driven model is able to produce loops or multiple loops with asymmetry, pinching, and degrading; and mathematical formulas for the hysteresis loops that the model generates are available. Hysteresis ; Nonlinear system ; Mathematical model ; Scalar (mathematics) ; Applied mathematics ; Computer science ; Experimental data ; Statistical physics ; Mathematics ; Physics ; Geometry Magnetic Properties and Applications ; Piezoelectric Actuators and Control ; Model Reduction and Neural Networks
Authors: Meirong Jiang | Xiaobing Hu | Junjie Li | Zhijun Wang | Jincheng Wang
Source: Materials & Design (article, 2022-10-05)
Field: Materials Science — Materials Chemistry

An interface-oriented data-driven scheme applying into eutectic patterns evolution Solid-liquid interface dynamics plays a crucial role in microstructure evolution during solidification. However, it is difficult to extract sufficient spatial information to describe the variation in the irregular and non-periodic solid-liquid interface domains, resulting in a challenge remaining in quantifying analysis by a quick and low-dimensionally visualized way. We proposed an interface-oriented two-point statistics method to solve the unbiassed statistics of the spatial information in these irregular and non-periodic interfaces. The challenge was successfully overcome by a carefully designed data-driven scheme, which has the advantages of easy to operate, high accuracy and efficiency. Taking the eutectic microstructure evolution simulated by phase-field method as an example, we also obtained novel insights on tailoring eutectic patterns, that is, the transformation of four patterns (lamellar elimination, regular lamellae, oscillatory eutectics and branching lamellae) depends on initial lamella spacing whether the interface energy is isotropic or anisotropic. Additionally, interfacial energy anisotropy, compared to the isotropic case, not only prolongs the time of patterns transformation, but also narrows the spacing range between elimination and creation of lamellae. Our proposed scheme is also able to be applied into more occasions about microstructure evolution in different materials systems. Eutectic system ; Lamellar structure ; Materials science ; Lamella (surface anatomy) ; Isotropy ; Microstructure ; Anisotropy ; Interface (matter) ; Biological system ; Composite material ; Optics ; Physics Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Block Copolymer Self-Assembly
Authors: Camila M. Godoi | Isabely M. Gutierrez | Paulo V. R. Gomes | Jéssica F. Coelho | Priscilla J. Zambiazi | Larissa Otubo | Almir Oliveira Neto | R.F.B. De Souza
Source: Methane (article, 2022-09-09)
Field: Materials Science — Materials Chemistry

Production of Methanol on PdCu/ATO in a Polymeric Electrolyte Reactor of the Fuel Cell Type from Methane The search for alternatives for converting methane into value-added products has been of great interest to scientific, technological, and industrial society. An alternative to this could be the use of copper-doped palladium catalysts with different proportions supported on metal oxides, such as Sb2O5.SnO2 (ATO) catalysts. These combinations were employed to convert the methane-to-methanol in mild condition using a fuel cell polymer electrolyte reactor. The catalysts prepared presents Pd, CuO, and Sb2O5.SnO2 phases with a mean particle size of about 9 nm. In activity experiments, the Pd80Cu20/ATO indicated maximum power density and maximum rate reaction for methanol production when compared to other PdCu/ATO materials. The use of ATO as a support favored the production of methanol from methane, while PdCu with high copper content demonstrated the production of more oxidized compounds, such as carbonate and formate. Methanol ; Catalysis ; Methane ; Electrolyte ; Formate ; Inorganic chemistry ; Copper ; Chemistry ; Palladium ; Methyl formate ; Materials science ; Chemical engineering ; Organic chemistry ; Electrode Catalytic Processes in Materials Science ; CO2 Reduction Techniques and Catalysts ; Catalysis and Oxidation Reactions
Authors: Pierre Vogel | K. N. Houk
Source: Catalysts (article, 2022-07-08)
Field: Chemistry — Physical and Theoretical Chemistry

Organic Chemistry and Synthesis Rely More and More upon Catalysts A few months before the COVID-19 pandemic, Pierre Vogel and Kendall N. Houk published with a new textbook Wiley-VCH, “Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis”, with a foreword from the late Roberts H. Grubbs. The book demonstrates how catalytic processes dominate all fields of modern organic chemistry and synthesis, and how invention combines thermodynamics, kinetics, spectroscopy, quantum mechanics, and thermochemical data libraries. Here, the authors present a few case studies that should be of interest to teachers, practitioners of organic and organometallic chemistry, and the engineers of molecules. The Vogel–Houk book is both textbook and reference manual; it provides a modern way to think about chemical reactivity and a powerful toolbox to inventors of new reactions and new procedures. Chemistry ; Organometallic chemistry ; Reactivity (psychology) ; Toolbox ; Organic chemistry ; Catalysis ; Computer science Various Chemistry Research Topics ; Chemistry and Chemical Engineering ; Computational Drug Discovery Methods
Authors: Rini Riastuti | Dinar Setiawidiani | Johny Wahyuadi Soedarsono | Sidhi Aribowo | Agus Paul Setiawan Kaban
Source: Eastern-European Journal of Enterprise Technologies (article, 2022-08-31)
Field: Materials Science — Materials Chemistry

Development of saga (Abrus precatorius) seed extract as a green corrosion inhibitor in API 5l Grade B under 1m HCL solutions The critical role of newly green corrosion inhibitors shows the disruption of cathodic and anodic reactions at the metals and solution interface. The object of this study is the development of Saga as a corrosion inhibitor to mitigate the effect of corrosive HCl 1M оn mild steel. The inhibitor was extracted using methanol to prepare various concentrations. Fourier transform infrared (FTIR) spectroscopy was used to determine the functional group of the inhibitor. The electrochemical impedance spectroscopy aided by the potentiodynamic polarization was utilized to evaluate the inhibitor’s effectiveness. Optical emission spectroscopy (OES) was implemented to determine the percentage of elements in mild steel. Based on the FTIR results, C=O, -OH, C=C, benzene, and C-O are accountable for the inhibitor to donate its lone pair of an electron to the 3-d orbital of iron metal. Increasing the inhibitor concentration decreases the capacitive double layer to elevate the inhibitor resistance. The higher inhibitor resistance of 29.33 Ω cm-1 increases as the concentration increases due to the depression of Cdl 420.16 µF cm2 at 10 ml inhibitor solution. Parallelly, it increases the inhibition efficiency at 65.58 %, slightly lower than the PP measurement of nearly 88 %. The higher value of adsorption/desorption constant, Kads, at 2.9 L mol-1 shows the strength of the inhibitor, which lowers the value of Gibbs free energy (ΔGads). The Saga inhibitor is considered a chemisorption inhibitor ΔGads –36.87 kJ/mol. The value demonstrates the formation of dative covalent bonding, which promotes the transferred electron from the inhibitor to the substrate. On the other hand, the Saga inhibitor abides by the Langmuir adsorption isotherm as the R2 value is 0.99. Chemistry ; Corrosion inhibitor ; Dielectric spectroscopy ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Chemisorption ; Adsorption ; Corrosion ; Inorganic chemistry ; Electrochemistry ; Organic chemistry ; Chemical engineering ; Physical chemistry ; Electrode Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Material Properties and Failure Mechanisms
Authors: Alexander Lukin | Oğuz Gülseren
Source: Fluid dynamics & materials processing (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Tuning the Spatially Controlled Growth, Structural Self-Organizing and Cluster-Assembling of the Carbyne-Enriched Nano-Matrix during Ion-Assisted Pulse-Plasma Deposition Revise and shorten the abstract as follows: Carbyne-enriched nanomaterials are of current interest in nanotechnology-related applications. The properties of these nanomaterials greatly depend on their production process. In particular, structural self-organization and auto-synchronization of nanostructures are typical phenomena observed during the growth and heteroatom-doping of carbyne-enriched nanostructured metamaterials by the ion-assisted pulse-plasma deposition method. Accordingly, fine tuning of these processes may be seen as the key step to the predictive designing of carbyne-enriched nano-matrices with improved properties. In particular, we propose an innovative concept, connected with application of the vibrational-acoustic effects and based on universal Cymatics mechanisms. These effects are used to induce vibration-assisted self-organized wave patterns together with the simultaneous manipulation of their properties through an electric field. Interaction between the inhomogeneous electric field distribution generated on the vibrating layer and the plasma ions serves as the additional energizing factor controlling the local pattern formation and self-organization of the nano-structures. Carbyne ; Nanomaterials ; Nanotechnology ; Materials science ; Nanostructure ; Plasma ; Ion ; Nano- ; Cluster (spacecraft) ; Deposition (geology) ; Chemistry ; Computer science ; Physics ; Organic chemistry ; Composite material Carbon Nanotubes in Composites ; nanoparticles nucleation surface interactions ; Dust and Plasma Wave Phenomena
Authors: Marcus Altmaier | Johan Bertrand | Sergey V. Churakov | Nikitas Diomidis
Source: EPJ Nuclear Sciences & Technologies (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Long-term radionuclide retention in the near field: collaborative R&amp;D studies within EURAD focusing on container optimisation, mobility, mechanisms and monitoring Within EURAD, targeted collaborative research activities are performed to further deepen understanding regarding the long-term behaviour of key components in the repository near-field, assess specific radionuclide retention processes as well as developing methods for monitoring safety relevant parameters of repository systems. The ambition of the four EURAD Workpackages (WPs) – CONCORD, FUTURE, CORI, MODATS – presented here, is to investigate topics to meet implementation needs and contribute to Safety Cases in Europe at the highest level of scientific excellence. Work is fully integrated into the EURAD concept, emphasizing interactions between different WPs, involvement of End Users, assuring the link to national programmes and contributing to overarching features like Knowledge Management, Training and Education, or European Integration. Comprehensive initial State-of-the-Art reports were prepared by the WPs or currently under development and are available at the EURAD website. The technical/scientific work performed in the four WPs - CONCORD, FUTURE, CORI, MODATS – is discussed in this contribution. Excellence ; Work (physics) ; Container (type theory) ; Computer science ; Term (time) ; Field (mathematics) ; Process management ; Knowledge management ; Business ; Political science ; Engineering ; Physics Graphite, nuclear technology, radiation studies ; Nuclear reactor physics and engineering ; Nuclear Materials and Properties
Authors: Benjamin C. Orsburn | Yuting Yuan | Namandjé N. Bumpus
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-02-12)
Field: Chemistry — Spectroscopy

Single Cell Proteomics Using a Trapped Ion Mobility Time-of-Flight Mass Spectrometer Provides Insight into the Post-translational Modification Landscape of Individual Human Cells Abstract Single cell proteomics is a powerful tool with potential for markedly enhancing understanding of cellular processes. Previously reported single cell proteomics innovations employ Orbitrap mass spectrometers. In this study we describe the development, optimization, and application of multiplexed single cell proteomics to the analysis of human-derived cells using trapped ion mobility time-of-flight mass spectrometry. This method, denoted as pasefRiQ is an advance as it allows accurate peptide quantification at picogram peptide concentrations. When employing a peptide carrier channel to boost protein sequence coverage, we obtain over 40,000 tandem mass spectra in 30 minutes, while achieving higher sequence coverage of each identified protein than described for SCOPE2. Using NCI-H-358 cells, which are a human bronchioalveolar carcinoma and KRAS G12C model cell line, we demonstrate that the level of coverage achieved using this method enables the quantification of up to 1,255 proteins per cell and the detection of multiple classes of post-translational modifications in single cells. Further, when cells were treated with sotorasib, a KRAS G12C covalent inhibitor, pasefRiQ revealed cell-to-cell variability in the impact of the drug on the NCI-H-358 cells, providing insight missed by traditional analyses. We provide multiple resources necessary for the application of single cell proteomics to drug treatment studies including tools to reduce cell cycle linked proteomic effects from masking pharmacological phenotypes. Significance Statement This work describes the establishment of a single cell proteomics method using a time-of-flight mass spectrometer. Through this approach, we demonstrate the confident identification of post- translational modifications in single human-derived cells. Additionally, using a KRAS G12C covalent inhibitor as a model compound we show that this method can be used to understand pharmacological responses of single human-derived cultured cells. Proteomics ; Mass spectrometry ; Orbitrap ; Chemistry ; Computational biology ; Quantitative proteomics ; Tandem mass spectrometry ; Cell ; Peptide ; Computer science ; Bioinformatics ; Biology ; Biochemistry ; Chromatography Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Advanced Biosensing Techniques and Applications
Authors: Giselle A. Borges e Soares | Tanima Bhattacharya | Shivalingrao Mamledesai | Zhaoquan Ai | Alexandru Madalin Hasan | Simona Cavalu
Source: Frontiers in Pharmacology (article, 2022-06-16)
Field: Chemistry — Organic Chemistry

Identification of Linomide Derivatives as Potential Anticancer Therapeutics using Molecular Docking Studies 12 analogs bearing a structural similarity to Linomide, a bonafide anticancer agent were synthesized wherein cyclization of substituted dianilides rendered 4-hydroxyquinolin-2(1H)-ones that were subjected to a Mannich reaction to yield 4-hydroxy-3-(substituted-1-ylmethyl) quinolin-2(1H)-one analogs. Characterization was performed using IR, <sup>1</sup>H nuclear magnetic resonance and <sup>13</sup>C NMR spectral analysis. Subsequently, <i>in vitro</i> anticancer studies revealed that Compound 4b showed maximum cytotoxicity with IC<sub>50</sub> values of 1.539 μM/ml and 1.732 μM/ml against A549 and K562 cell lines respectively. This, however, is lower in comparison with standard Paclitaxel (IC<sub>50</sub> values of 0.3 μM/ml for both cell lines). Surprisingly, docking studies at the active site of EGFRK revealed Compound 4b possessed a MolDock Score of -110.2253 that is highly comparable to the standard 4-anilinoquinazoline (MolDock Score of -112.04). Our computational and biological data thus provides an insight on the cytotoxicity of these derivatives and warrants future research that can possibly lead to the development of potent anticancer therapeutics. Cytotoxicity ; Docking (animal) ; Chemistry ; Stereochemistry ; In vitro ; IC50 ; Cell culture ; Pharmacology ; Paclitaxel ; Combinatorial chemistry ; Biochemistry ; Biology ; Medicine ; Cancer Synthesis and biological activity ; Quinazolinone synthesis and applications ; Computational Drug Discovery Methods
Authors: Fergany Badry | Monika Singh | Luis H. Ortega | Sean M. McDeavitt | K. Ahmed
Source: Journal of Nuclear Materials (article, 2022-12-15)
Field: Materials Science — Materials Chemistry

An experimentally validated mesoscale model for the effective thermal conductivity of U-Zr fuels Mesoscale meteorology ; Interfacial thermal resistance ; Thermal conductivity ; Materials science ; Thermal ; Thermodynamics ; Precipitation ; Microstructure ; Thermal resistance ; Nuclear engineering ; Composite material ; Physics ; Meteorology Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Fusion materials and technologies