jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuttana Dechgummarn | Pradit Fuangfoo | Warayut Kampeerawat
Source: IEEE Access (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Predictive Reliability Analysis of Power Distribution Systems Considering the Effects of Seasonal Factors on Outage Data Using Weibull Analysis Combined With Polynomial Regression In this study, the reliability of power distribution systems is analyzed using a novel strategy of predictive reliability analysis based on the lifetime failure rate cycle in a bathtub curve shape and considering the standard Weibull distribution to determine the trend of the failure rate in each period using median rank regression for parameter estimation. The proposed strategy consists of three processes. The first process involves separating the external and internal factors that influence power outages in the power distribution system from the seasonal multimodal shape in the empirical distribution of the dataset using a bisection algorithm of residuals of polynomial regression. Second, clustering and characterization of each component in the power distribution system according to the condition of the total factor bathtub curve leads to the introduction of the use of shape parameters as the total factor deterioration index (TFDI) with linear regression trends of log scale shape parameters of the useful period. A simple approximation of the system’s overall total factor bathtub curve using a sixty-year forecast is the final process presented that can be used in reliability planning to address lifecycle risks. The actual time-to-outage dataset between 2015 and 2020 of the Provincial Electricity Authority, Region 1, Northeastern Thailand, which covers the area of distribution line life in the three periods of the bathtub curve, was used as the test data. The numerical results obtained from the proposed process provide a comprehensive prediction of the reliability of the electrical distribution system for risk response planning. The results show the proportion and amount of internal deterioration versus external disturbances, helps to group components according to health and usability and prioritizes them according to risk. Furthermore, it clarifies the important moments of status transition. All of these factors make it possible to improve reliability in the right place at the right time. Every method that we have chosen to improve for use in analysis is simple, provides a clear visualization of every step, and can be used in practice. Weibull distribution ; Reliability (semiconductor) ; Regression analysis ; Statistics ; Reliability engineering ; Polynomial regression ; Computer science ; Polynomial ; Power (physics) ; Mathematics ; Engineering Material Properties and Failure Mechanisms ; Probabilistic and Robust Engineering Design ; Geotechnical Engineering and Underground Structures
Authors: Anna A. Kravtsova | А. А. Скуредина | Alexander S. Malyshev | Irina M. Le‐Deygen | Еlena V. Kudryashova | Екатерина М. Будынина
Source: Pharmaceutics (article, 2023-01-09)
Field: Chemistry — Organic Chemistry

The Solubility Studies and the Complexation Mechanism Investigations of Biologically Active Spiro[cyclopropane-1,3′-oxindoles] with β-Cyclodextrins In this work, we first improved the aqueous solubility of biologically active spiro[cyclopropane-1,3′-oxindoles] (SCOs) via their complexation with different β-cyclodextrins (β-CDs) and proposed a possible mechanism of the complex formation. β-CDs significantly increased the water solubility of SCOs (up to fourfold). Moreover, the nature of the substituents in the β-CDs influenced the solubility of the guest molecule (MβCD > SBEβCD > HPβCD). Complexation preferably occurred via the inclusion of aromatic moieties of SCOs into the hydrophobic cavity of β-CDs by the numerous van der Waals contacts and formed stable supramolecular systems. The phase solubility technique and optical microscopy were used to determine the dissociation constants of the complexes (Kc~102 M−1) and reveal a significant decrease in the size of the formed crystals. FTIR-ATR microscopy, PXRD, and 1H-1H ROESY NMR measurements, as well as molecular modeling studies, were carried out to elucidate the host−guest interaction mechanism of the complexation. Additionally, in vitro experiments were carried out and revealed enhancements in the antibacterial activity of SCOs due to their complexation with β-CDs. Solubility ; Chemistry ; Supramolecular chemistry ; Cyclopropane ; van der Waals force ; Molecule ; Proton NMR ; Aqueous solution ; Stereochemistry ; Organic chemistry ; Crystallography Cyclopropane Reaction Mechanisms ; Synthesis of β-Lactam Compounds ; Surfactants and Colloidal Systems
Authors: Marius Kadek | Baokai Wang | Marc Joosten | Wei-Chi Chiu | François Mairesse | Michal Repiský | Kenneth Ruud | Arun Bansil
Source: Physical Review Materials (article, 2023-06-02)
Field: Materials Science — Materials Chemistry

Band structures and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="double-struck">Z</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy elements, such as the transition-metal dichalcogenides (TMDs), relativistic effects must be taken into account in first-principles calculations. We present an all-electron method based on the four-component Dirac Hamiltonian and Gaussian-type orbitals (GTOs) that overcomes complications associated with linear dependencies and ill-conditioned matrices that arise when diffuse functions are included in the basis. Until now, there has been no systematic study of the convergence of GTO basis sets for periodic solids either at the nonrelativistic or the relativistic level. Here we provide such a study of relativistic band structures of the 2D TMDs in the hexagonal (2H), tetragonal (1T), and distorted tetragonal (1T') structures, along with a discussion of their SOC-driven properties (Rashba splitting and ${\mathbb{Z}}_{2}$ topological invariants). We demonstrate the viability of our approach even when large basis sets with multiple basis functions involving various valence orbitals (denoted triple- and quadruple-$\ensuremath{\zeta}$) are used in the relativistic regime. Our method does not require the use of pseudopotentials and provides access to all electronic states within the same framework. Our study paves the way for direct studies of material properties, such as the parameters in spin Hamiltonians, that depend heavily on the electron density near atomic nuclei where relativistic and SOC effects are the strongest. Materials science 2D Materials and Applications ; Graphene research and applications ; Topological Materials and Phenomena
Authors: Pierpaolo D’Antoni | Marco Medves | Daniele Toffoli | Alessandro Fortunelli | Mauro Stener | Lucas Visscher
Source: The Journal of Physical Chemistry A (article, 2023-10-31)
Field: Materials Science — Materials Chemistry

A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au<sub>8<i>n</i>+4</sub>(SC<sub>6</sub>H<sub>5</sub>)<sub>4<i>n</i>+8</sub> (<i>n</i> = 3–6) The Resolution of Identity (RI) technique has been employed to speed up the use of hybrid exchange-correlation (xc) functionals at the TDDFT level using the Hybrid Diagonal Approximation. The RI has been implemented within the polTDDFT algorithm (a complex damped polarization method) in the AMS/ADF suite of programs. A speedup factor of 30 has been obtained with respect to a previous numerical implementation, albeit with the same level of accuracy. Comparison of TDDFT simulations with the experimental photoabsorption spectra of the cluster series Au<sub>8<i>n</i>+4</sub>(SR)<sub>4<i>n</i>+8</sub>(<i>n</i> = 3-6; R = C<sub>6</sub>H<sub>5</sub>) showed the excellent accuracy and efficiency of the method. Results were compared with those obtained via the more simplified and computationally cheaper TDDFT+TB and sTDDFT methods. The present method represents an accurate as well as computationally affordable approach to predict photoabsorption spectra of complex species, realizing an optimal compromise between accuracy and computational efficiency, and is suitable for applications to large metal clusters with sizes up to several hundreds of atoms. Time-dependent density functional theory ; Diagonal ; Series (stratigraphy) ; Chemistry ; Spectral line ; Speedup ; Cluster (spacecraft) ; Computational physics ; Algorithm ; Density functional theory ; Computer science ; Computational chemistry ; Physics ; Quantum mechanics ; Mathematics ; Geometry ; Parallel computing Nanocluster Synthesis and Applications ; Machine Learning in Materials Science ; Quantum Dots Synthesis And Properties
Authors: Michael Grossutti | Joseph D’Amico | Jonathan Quintal | Hugh MacFarlane | W. Callum Wareham | Amanda Quirk | John Dutcher
Source: ACS Applied Materials & Interfaces (article, 2023-04-25)
Field: Materials Science — Materials Chemistry

Deep Generative Modeling of Infrared Images Provides Signature of Cracking in Cross-Linked Polyethylene Pipe Hyperspectral infrared (IR) images contain a large amount of highly spatially resolved information about the chemical composition of a sample. However, the analysis of hyperspectral IR imaging data for complex heterogeneous systems can be challenging because of the spectroscopic and spatial complexity of the data. We implement a deep generative modeling approach using a β-variational autoencoder to learn disentangled representations of the generative factors of variance in a data set of cross-linked polyethylene (PEX-a) pipe. We identify three distinct physicochemical factors of aging and degradation learned by the model and apply the trained model to high-resolution hyperspectral IR images of cross-sectional slices of unused virgin, used in-service, and cracked PEX-a pipe. By mapping the learned representations of aging and degradation to the IR images, we extract detailed information on the physicochemical changes that occur during aging, degradation, and cracking in PEX-a pipe. This study shows how representation learning by deep generative modeling can significantly enhance the analysis of high-resolution IR images of complex heterogeneous samples. Hyperspectral imaging ; Autoencoder ; Pattern recognition (psychology) ; Infrared ; Materials science ; Artificial intelligence ; Chemical imaging ; Degradation (telecommunications) ; Biological system ; Generative model ; Polyethylene ; Computer science ; Representation (politics) ; Deep learning ; Generative grammar ; Computer vision ; Optics ; Physics ; Composite material Machine Learning in Materials Science
Authors: Francisco de Borja Ojembarrena | Sergio López-García | Noemí Merayo | Ángeles Blanco | Carlos Negro
Source: Polymers (article, 2023-09-07)
Field: Materials Science — Biomaterials

Ni(II) and Pb(II) Removal Using Bacterial Cellulose Membranes Bacterial cellulose (BC) is a highly crystalline nanosized material with a high number of active groups. This study focuses on the synthesis of BC membranes through fermentation, their characterization and application to remove Ni(II) and Pb(II) from wastewater by adsorption under different conditions. Four-day-grown BC membranes form three-dimensional nanofibril networks with a pH of 6.3 and a high cationic demand (52.5 μeq·g<sup>-1</sup>). The pseudo-second-order kinetic model and the Sips isotherm model best describe the adsorption of both metals. The intraparticle diffusion model of Ni(II) revealed a three-step mechanism of adsorption-plateau-adsorption, while Pb(II) adsorption followed a typical reducing-slope trend up to saturation. The highest removal of Ni(II) and Pb(II) was obtained at pH 4 with a BC dosage of 400 mg·L<sup>-1</sup>. The maximum adsorption capacities were 28.18 mg·g<sup>-1</sup> and 8.49 mg·g<sup>-1</sup> for Ni(II) and Pb(II), respectively, involving the total coverage of the material active sites. Thermodynamically, Ni(II) adsorption was exothermic, and Pb(II) was endothermic. The obtained values of sorption heat, activation and Gibbs' energy depicted a physisorption process. Ni(II) removal mechanism was ruled by crystallization on the metals adsorbed on the BC active groups, while Pb(II) was driven by the adsorption process, as shown by TEM images of the spent material. Adsorption ; Endothermic process ; Physisorption ; Gibbs free energy ; Chemistry ; Bacterial cellulose ; Membrane ; Sorption ; Saturation (graph theory) ; Cellulose ; Inorganic chemistry ; Nuclear chemistry ; Organic chemistry ; Thermodynamics Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Shuming Liu | Zhou Ying | Zhou Zuo | Shuqi Liu | Qian Wang | Zhong Chen | Xidong Liang
Source: High Voltage (article, 2023-05-17)
Field: Materials Science — Materials Chemistry

Inhibiting liquid permeation into silicone rubber by superhydrophobic coating for prolonged service life Abstract Liquid permeation into silicone rubber (SR) may lead to the degradation or complete failure of the composite insulators. Aiming to inhibit liquid permeation, two kinds of superhydrophobic coatings are applied to the SR surface. The liquid permeation properties of SR with different types of liquids are investigated, and the Langmuir diffusion model is applied to analyse the experimental data. The results show that the composite superhydrophobic coating can effectively inhibit liquid permeation by reducing the contact area between the surface and liquid, and the stable structure of the composite coating can maintain the performance after the liquid permeation and effusion. However, the nano‐particle coating without the polymer binder experiences severe performance degradation during the immersion test, and it cannot restrain the liquid permeation anymore after it loses the superhydrophobicity. As a validation of the effective protection, the insulation resistivity change was measured. The resistivity decreases sharply for the pristine SR after water permeation; however, the decrease is much smaller for the coated SR. The current study not only provides new insight into the liquid permeation properties of SR with different surface wettability but also suggests an effective measure to prevent liquid permeation into SR. Permeation ; Materials science ; Wetting ; Silicone rubber ; Coating ; Composite material ; Contact angle ; Chemical engineering ; Composite number ; Membrane ; Chemistry High voltage insulation and dielectric phenomena ; Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials
Authors: Mohd Shaiful Sajab | Wan Nazihah Liyana Wan Jusoh | Denesh Mohan | Hatika Kaco | Rubiyah Baini
Source: Polymers (article, 2023-02-15)
Field: Materials Science — Biomaterials

3D Printed Functionalized Nanocellulose as an Adsorbent in Batch and Fixed-Bed Systems Nanocellulose, a refined form of cellulose, can be further functionalized on surface-active sites, with a catalyst as a regenerative agent. Newly developed adsorbents are expected to have the characteristics of good and rapid adsorption performance and regeneration properties with flexible structure using 3D printing technology. In this work, the adsorption performance of 3D printed functionalized nanocellulose was investigated using batch and fixed-bed column adsorption. Kinetics adsorption studies were divided into different adsorption models, with the pseudo-second order model showing a better correlation coefficient than the pseudo-first order and intraparticle diffusion models. The Langmuir and Thomas models were used to calculate the adsorption performance of batch and fixed-bed columns. Given the catalytic activity of Fenton oxidation, the fixed-bed column was regenerated up to five adsorption-desorption cycles, suggesting satisfactory performance of the column, with a slightly reduced adsorption capacity. Nanocellulose ; Adsorption ; Chemical engineering ; Materials science ; Desorption ; Cellulose ; Kinetics ; Catalysis ; Chromatography ; Chemistry ; Organic chemistry Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; Pickering emulsions and particle stabilization
Authors: Ryohei Yagi | Takahiro Ueda
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Substitution (CH<sub>3</sub>, Cl, or Br) effects of the imidazolate linker on benzene adsorption kinetics for the zeolitic imidazolate framework (ZIF)-8 Herein, the time dependence of benzene adsorption uptake was examined for ZIF-8, Cl-ZIF-8, and Br-ZIF-8 and analysed using an intra-crystalline (Fick's) diffusion model, yielding the diffusion coefficient and saturated adsorption amount of benzene. The saturated adsorption amount of benzene decreased in the order of ZIF-8, Cl-ZIF-8, and Br-ZIF-8. Notably, ZIF-8, with an intermediate pore volume among the three specimens, accommodated the greatest number of molecules (5.5 molecules per micropore). The activation energy, <i>E</i><sub>a</sub>, and the pre-exponential factor, <i>D</i><sub>0</sub>, for benzene diffusion increased in the order of ZIF-8, Cl-ZIF-8, and Br-ZIF-8. These findings suggest that the 2-methylimidazolate moiety forms an effective attraction interaction with benzene molecules. The <i>D</i><sub>0</sub> values also yielded the activation entropy, Δ<i>S</i><sup>‡</sup>, in the transition state when a benzene molecule passed through a six-membered ring aperture. The Δ<i>S</i><sup>‡</sup> values at 303 K were negative, and their absolute values increased in the order of Br-ZIF-8, Cl-ZIF-8, and ZIF-8. Considering the degree of freedom of translation and rotation of the benzene molecule and the vibration and disorder of the linker, we found that the differences in Δ<i>S</i><sup>‡</sup> were caused by the dynamic local structure of the six-membered ring aperture among the ZIF-8 analogues. Furthermore, infrared spectroscopy revealed a low-wavenumber shift of the C-H stretching band in both the imidazolate moiety and adsorbed benzene molecules. A solid-state <sup>13</sup>C-nuclear magnetic resonance spectrum presented a downfield shift of <sup>13</sup>C resonance peaks in the imidazolate moiety, suggesting that CH/π interactions reasonably explain the intermolecular interaction between the imidazolate moiety (including the methyl group) and π-electrons of benzene. Zeolitic imidazolate framework ; Benzene ; Imidazolate ; Kinetics ; Linker ; Adsorption ; Chemistry ; Ring (chemistry) ; Molecule ; Substitution (logic) ; Computational chemistry ; Inorganic chemistry ; Organic chemistry ; Metal-organic framework ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions ; Energetic Materials and Combustion
Authors: Javier Martí‐Rujas
Source: Materials Advances (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Connecting metal–organic cages (MOCs) for CO<sub>2</sub> remediation The connection of metal organic cages (MOCs) via coordination driven bonds, covalent bonds or mechanical bonds yields functional materials at the interface between solid and liquid states with potential applications in CO 2 remediation. Environmental remediation ; Covalent bond ; Metal-organic framework ; Materials science ; Metal ; Nanotechnology ; Chemistry ; Organic chemistry ; Metallurgy ; Adsorption ; Contamination Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport
Authors: Niloufar Yadavar Nikravesh | Mojtaba Beygzadeh | Mehrdad Adl
Source: International Journal of Energy Research (article, 2023-02-03)
Field: Chemistry — Inorganic Chemistry

Microporous MOF-5@AC and Cu-BDC@AC Composite Materials for Methane Storage in ANG Technology Novel composites (MOF-5 and Cu-BDC) based on economically activated carbon have been developed to investigate methane adsorption capacity for ANG applications. The composites were synthesized by adding MOFs precursor in two different weight percent (10% and 40%) to commercial activated carbon under solvothermal conditions (110-120°C). The synthesized adsorbents were characterized by FT-IR, XRD, SEM, EDS, and BET techniques to gather information about their crystallinity, morphology, and specific surface area. A methane uptake measurement system based on the volumetric method was made to obtain methane adsorption capacity on each composite. Then, the amount of methane adsorption for each one was calculated, and the experimental data were compared with different isotherm adsorption models appropriate for gas adsorption, including Langmuir, Freundlich, and Dubinin-Radushkevich. This comparison showed that the best fitting belonged to the Langmuir isotherm model. Also, stability and kinetic studies were done for two MOF-540% @AC and Cu-BDC40% @AC composites. In the kinetics study, experimental data were compared and analyzed in terms of pseudo-first order, pseudo-second order, and intraparticle diffusion models. The kinetics study showed that methane adsorption happens very fast on the synthesized adsorbents. The amount of methane adsorption at 35 bar and room temperature for pure activated carbon was specified as 4.32 mmol/g. The 10% and 40% of Cu-BDC with activated carbon are 5.59 mmol/g and 6.85 mmol/g, respectively. The capacity of MOF-510% @AC and MOF-540% @AC composites were obtained at 5.9 mmol/g and 7.3 mmol/g, respectively. Increasing methane uptake (70%) was obtained by adding 40 wt.% of MOF-5 to commercial activated carbon. Adsorption ; Activated carbon ; Microporous material ; Methane ; Crystallinity ; Freundlich equation ; Langmuir ; Langmuir adsorption model ; BET theory ; Materials science ; Composite number ; Specific surface area ; Chemical engineering ; Carbon fibers ; Chemistry ; Composite material ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies
Authors: Omar Atiq | Eleonora Ricci | Marco Giacinti Baschetti | María Grazia De Angelis
Source: Fluid Phase Equilibria (article, 2023-03-12)
Field: Materials Science — Polymers and Plastics

Multi-scale modeling of gas solubility in semi-crystalline polymers: bridging Molecular Dynamics with Lattice Fluid Theory The prediction of the solubility of gasses in semi-crystalline polymers is still a challenging task due to the difficulty in providing a comprehensive description of the morphological and mechanical perturbation felt by the amorphous phase intercalated with the impermeable crystal domains. Among the different modeling techniques, a frequently adopted strategy models the reduced solubility experienced by the confined amorphous phase via an additional pressure to the external gas pressure acting on the latter, the so-called constraint pressure ‘pc’. The work presented here is dedicated to a newly developed multi-scale modeling strategy, belonging to the aforementioned category, that innovatively couples Molecular Dynamics simulations with Lattice Fluid theory. The model was applied to carbon dioxide, ethylene, and propane solubility isotherms in High-Density Polyethylene, and validated against experimental literature data, confirming its ability to model the solubility in semi-crystalline polymers. In addition, it showed good accordance with a fully macroscopic model already present in the literature. The successful multi-scale coupling presented here paves the way for the development of a fully predictive modeling strategy. Solubility ; Amorphous solid ; Polymer ; Chemistry ; Molecular dynamics ; Thermodynamics ; Chemical physics ; Organic chemistry ; Computational chemistry ; Physics Polymer Foaming and Composites ; Polymer crystallization and properties ; Phase Equilibria and Thermodynamics