jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Andrea Pietropolli Charmet | Paolo Stoppa | Alessandra De Lorenzi | Mattia Melosso | Andrè Achilli | Luca Dore | Cristina Puzzarini | Elisabetta Canè | Filippo Tamassia
Source: Journal of Quantitative Spectroscopy and Radiative Transfer (article, 2023-04-19)
Field: Chemistry — Spectroscopy

Computational, rotational and ro-vibrational experimental investigation of monodeuterated chloromethane In the present work, a combined theoretical and spectroscopic characterization of the different isotopologues of mono-deuterated chloromethane, CH2DCl, has been carried out in order to provide reliable spectroscopic data to support and guide future studies. State-of-the-art ab initio calculations were performed to derive accurate predictions of equilibrium structure, rotational constants, and centrifugal distortion terms. The rotational spectra of the 13C species have been recorded for the first time in the 250–300 GHz frequency range and, for the two isotopologues 12CH2D35Cl and 12CH2D37Cl, the knowledge has been extended up to 520 GHz. The observed transitions have been analyzed with a Watson-type Hamiltonian and allowed the determination of several spectroscopic parameters, all in excellent agreement with our computed values. These new experimental and computed data, combined with the ones previously available in the literature, led to the determination of an accurate and complete semi-experimental (SE) equilibrium structure for chloromethane. The medium resolution (up to 0.1 cm−1) gas-phase infrared spectra of CH2DCl were investigated in the region 600–9000 cm−1. All the most important spectral features were assigned in terms of fundamental, overtone and combination bands, thus obtaining an accurate description of the vibrational structure. Several polyads involving different vibrational levels were identified and disentangled with the aid of our computed high-level hybrid force field. Chloromethane ; Rotational spectrum ; Atomic physics ; Materials science ; Physics ; Rotational spectroscopy ; Molecule ; Chemistry ; Quantum mechanics Molecular Spectroscopy and Structure ; Atmospheric Ozone and Climate ; Spectroscopy and Laser Applications
Authors: Yu Xie | Cai‐Yun Wang | Ningyue Chen | Zhou Cao | Guangcheng Wu | Bangchen Yin | Yuan Li
Source: Angewandte Chemie (article, 2023-08-31)
Field: Materials Science — Materials Chemistry

Supramolecular Memristor Based on Bistable [2]Catenanes: Toward High‐Density and Non‐Volatile Memory Devices Abstract The ever‐increasing demand for data storage and neuromorphic computing calls for innovative, high‐density solutions, such as resistive random‐access memory (RRAM). However, the integration of resistive switching and rectification at the nanoscale remains a formidable challenge. In this study, we introduce a bistable [2]catenane‐based supramolecular junction that simultaneously functions as a resistive switch and a diode. All supramolecular junctions are highly stable and reproducible over thousands of resistive switching cycles, because the nano‐confinement of two mechanically interlocked rings can stabilize the radical states of pyridinium moieties under ambient conditions. The successful realization of supramolecular junctions in functionality with a thickness of approximately 2 nm presents a promising avenue for the development of molecule‐scale based RRAM for a better solution to high density and energy efficiency. Resistive random-access memory ; Bistability ; Neuromorphic engineering ; Rectification ; Catenane ; Supramolecular chemistry ; Nanotechnology ; Materials science ; Resistive touchscreen ; Realization (probability) ; Nanoscopic scale ; Memristor ; Optoelectronics ; Computer science ; Molecule ; Chemistry ; Electronic engineering ; Electrical engineering ; Engineering ; Voltage Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research ; Photochromic and Fluorescence Chemistry
Authors: A. Ranganadha Reddy | Chandrasekhar Chanda
Source: Journal Of Biochemical Technology (review, 2023-01-01)
Field: Materials Science — Biomaterials

Biopolymer from Marine Waste Biomass and Its Applications- A Review Plastics are a necessity that are usually made from non-renewable resources. Because synthetic plastics cannot biodegrade, their widespread manufacture and indiscriminate usage represent a severe danger to the environment and cause issues. Daily use of various plastics should be reduced, and their place should be taken by biodegradable alternatives. Biodegradable and environmentally friendly polymers are essential for addressing sustainability concerns or environmental problems brought on by the Biomass (ecology) ; Biopolymer ; Environmental science ; Waste management ; Engineering ; Oceanography ; Materials science ; Geology biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: A. P. Malyushevskaya | Piotr Koszelnik | A. N. Yushchishina | Olena Mitryasova | Andrii Mats | Renata Gruca–Rokosz
Source: Environments (article, 2023-06-01)
Field: Materials Science — Materials Chemistry

Synergy Effect during Water Treatment by Electric Discharge and Chlorination Water treatment, such as disinfection, is an integral stage of its use for human life. The use of plasma technology with high-voltage electric discharge in a liquid for obtaining a bactericidal effect is discussed. It has been experimentally shown that among the factors accompanying a high-voltage electric discharge in a liquid and affecting the viability of bacteria, cavitation is the main one. Simultaneous use of electric discharge in the special cavitation mode and oxidizing agents makes it possible to achieve stable disinfection of water. At the same time, bactericidal doses of the oxidizing agent are reduced by a factor of 10 relative to existing standards, and the energy costs for electric discharge exposure, enhanced by small doses of an oxidizing agent, are reduced by 6 times compared to the costs of disinfection by only an electric discharge. Oxidizing agent ; Water disinfection ; Electric discharge ; Voltage ; Water treatment ; Chemistry ; Cavitation ; Environmental science ; Environmental engineering ; Electrical engineering ; Electrode ; Mechanics ; Engineering Ultrasound and Cavitation Phenomena ; Plasma Applications and Diagnostics ; Environmental and Industrial Safety
Authors: Priyamvada Jadaun | Bart Sorée
Source: Magnetism (article, 2023-08-28)
Field: Materials Science — Materials Chemistry

Review of Orbital Magnetism in Graphene-Based Moiré Materials Recent years have seen the emergence of moiré materials as an attractive platform for observing a host of novel correlated and topological phenomena. Moiré heterostructures are generated when layers of van der Waals materials are stacked such that consecutive layers are slightly mismatched in their lattice orientation or unit cell size. This slight lattice mismatch gives rise to a long-wavelength moiré pattern that modulates the electronic structure and leads to novel physics. The moiré superlattice results in flat superlattice bands, electron–electron interactions and non-trivial topology that have led to the observation of superconductivity, the quantum anomalous Hall effect and orbital magnetization, among other interesting properties. This review focuses on the experimental observation and theoretical analysis of orbital magnetism in moiré materials. These systems are novel in their ability to host magnetism that is dominated by the orbital magnetic moment of Bloch electrons. This orbital magnetic moment is easily tunable using external electric fields and carrier concentration since it originates in the quantum anomalous Hall effect. As a result, the orbital magnetism found in moiré superlattices can be highly attractive for a wide array of applications including spintronics, ultra-low-power magnetic memories, spin-based neuromorphic computing and quantum information technology. Magnetism ; Condensed matter physics ; Superlattice ; Spintronics ; Physics ; Magnetic moment ; Materials science ; Ferromagnetism Graphene research and applications ; Topological Materials and Phenomena ; 2D Materials and Applications
Authors: Tatiane Melo Pereira | Cínthia Caetano Bonatto | Luciano Paulino Silva
Source: Biosensors (article, 2023-09-08)
Field: Chemistry — Electrochemistry

Rapid and Versatile Biosensing of Liposome Encapsulation Efficiency Using Electrical Conductivity Sensor Liposomes are prominent nanosystems for drug delivery, with potential extending beyond isolated drugs. Ethanol-aqueous plant extracts can be encapsulated within liposomes to protect bioactive compounds (secondary metabolites) from rapid oxidation and enable sustained release. Determining which compound classes are present in each extract and the encapsulation efficiency (EE) of these extracts in liposomes is crucial for nanocarrier functionality. This involves assessing the ratio of bioactive substances within liposomes to the total content. However, quantifying EE for non-isolated compounds poses challenges due to the need for advanced analytical equipment and biosensing approaches. This study introduces an innovative method for EE quantification, using a conductivity electrode (k = 0.842/cm) to establish an EE biosensing technology. By correlating dynamic light scattering (DLS), zeta potential (ZP), and electrical conductivity (Cnd) data with the conductivity meter's calibration curve, a robust relationship between the free extract concentration and Cnd (r<sup>2</sup> ≥ 0.950) was established. Lavender-loaded liposomes demonstrated an EE of 56.33%, while wormwood and oregano formulations exhibited high EEs of 94.33% and 91.70%, respectively. In contrast, sage-loaded liposomes exhibited an inadequate EE, encapsulating only approximately 0.57% of the extract. The straightforward quantification of the free extract within liposome formulations, compared to more complex approaches, could facilitate EE determination and support future characterizations. Liposome ; Zeta potential ; Nanocarriers ; Biosensor ; Chromatography ; Chemistry ; Calibration curve ; Drug delivery ; Nanotechnology ; Materials science ; Detection limit ; Nanoparticle Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Spectroscopy and Chemometric Analyses
Authors: Kevin Koschella | Christoph Degel | Philipp Hempel
Source: Shape Memory and Superelasticity (article, 2023-01-12)
Field: Materials Science — Materials Chemistry

Numerical Investigation on the Effect of Inclusions on the Local Fatigue Strain in Superelastic NiTi Alloy Abstract The important role of inclusions for the fatigue behavior of Nitinol and the related service lifetime for medical devices is stated by numerous studies. Besides the well-known size effect on the fatigue limit, the corresponding crack initiation was observed preferably at particle-void-combinations. However, the detailed relationship of several geometrical inclusion properties and the resulting fatigue load remains not clear. To shed a light on this effects relationship, a numerical investigation was performed with a superelastic material behavior on a macroscopic framework. In the scope of this study, two-dimensional unit cells with fully embedded particles or particle-void-assemblies of different shapes and different relative orientations with respect to the load direction were evaluated. Additionally, those unit cells were subjected to different global strain amplitudes and mean strain levels. The careful evaluation of the results revealed a hierarchy of parameter effects on the fatigue strain. Besides the trivial relationship between global applied and local resulting fatigue load, the inclusion shape and the orientation were observed to show a strong effect on the local fatigue strain. Materials science ; Void (composites) ; Fatigue testing ; Nickel titanium ; Structural engineering ; Strain (injury) ; Composite material ; Shape-memory alloy ; Engineering Shape Memory Alloy Transformations ; Titanium Alloys Microstructure and Properties ; Mechanical stress and fatigue analysis
Authors: Summer N. Horchler | Patrick C. Hancock | Mingjie Sun | Alexander T. Liu | Sameer Massand | Jessica El-Mallah | Dana Goldenberg | Olivia Waldron | Mary E. Landmesser | Shailaja Agrawal | Srinivas V. Koduru | Dino J. Ravnic
Source: Microcirculation (article, 2023-11-10)
Field: Materials Science — Biomaterials

Vascular persistence following precision micropuncture This study further highlights that the intrinsic MP-induced vasculature continues to persist long-term. Its combination of rapid and stable angiogenesis represents a novel surgical platform for engineered scaffold and graft perfusion. Scaffold ; Angiogenesis ; Perfusion ; Biomedical engineering ; Blood vessel ; Vein ; Persistence (discontinuity) ; Tissue engineering ; Anatomy ; Medicine ; Chemistry ; Surgery ; Internal medicine Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Mesenchymal stem cell research
Authors: Hao Gu | Yuki Nakamura | Kento Sasaki | Kensuke Kobayashi
Source: Applied Physics Express (article, 2023-05-01)
Field: Materials Science — Materials Chemistry

Multi-frequency composite pulse sequences for sensitivity enhancement in hexagonal boron nitride quantum sensor Abstract A negatively charged boron vacancy ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msubsup> <mml:mrow> <mml:mi mathvariant="normal">V</mml:mi> </mml:mrow> <mml:mrow> <mml:mi mathvariant="normal">B</mml:mi> </mml:mrow> <mml:mrow> <mml:mo>−</mml:mo> </mml:mrow> </mml:msubsup> </mml:math> ) in hexagonal boron nitride (hBN) has recently started to be used as a magnetic sensor. However, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msubsup> <mml:mrow> <mml:mi mathvariant="normal">V</mml:mi> </mml:mrow> <mml:mrow> <mml:mi mathvariant="normal">B</mml:mi> </mml:mrow> <mml:mrow> <mml:mo>−</mml:mo> </mml:mrow> </mml:msubsup> </mml:math> has magnetic resonance spectra broadened by hyperfine interactions, which decreases the signal contrast and thus degrades the magnetic field sensitivity. Here we propose multi-frequency composite pulse sequences to enhance the contrast of the measurement signal in the Rabi oscillation. We demonstrate that the sequence using five microwave frequencies enhances the signal contrast, improving the sensitivity by a factor of 2.3 compared to the conventional sequence. Hexagonal boron nitride ; Sensitivity (control systems) ; Materials science ; Boron nitride ; Composite number ; Quantum ; Hexagonal crystal system ; Optoelectronics ; Pulse (music) ; Composite material ; Nanotechnology ; Electronic engineering ; Optics ; Physics ; Chemistry ; Crystallography ; Quantum mechanics ; Engineering ; Graphene Diamond and Carbon-based Materials Research ; Mechanical and Optical Resonators ; Analytical Chemistry and Sensors
Authors: Quanwei Li | Zhiyuan Zhao | Manjiang Yang | Ruiyu Chen
Source: Case Studies in Thermal Engineering (article, 2023-02-14)
Field: Materials Science — Materials Chemistry

Thermal degradation of KN90 gauze mask rope waste: Thermogravimetric and thermodynamic analyses, kinetic modeling and volatile products Pyrolysis is a promising thermal conversion method to dispose medical wastes. The pyrolysis behaviors, kinetics, thermodynamics and volatile products of KN90 gauze mask rope waste in nitrogen are studied under current study. The results indicate that two stages (stage 1: 0 ≤ α < 0.65 and stage 2: 0.65 ≤ α ≤ 1) mainly constitute the pyrolysis process of KN90 gauze mask rope waste in nitrogen. The average values of activation energy for stage 1, stage 2 and the entire pyrolysis process are 254.79 kJ/mol, 340.96 kJ/mol and 285.21 kJ/mol, respectively. The thermal degradation in stage 2 can be regarded as one-step reaction. The average value of pre-exponential factor for stage 2 is 1.17 × 1024 min−1 g(α)=(1-α)−2-1 can be adopted to characterize the thermal degradation in stage 2. The kinetic parameters for stage 2 can be adopted to well predict the conversion rate of stage 2. The variations of thermodynamic parameters suggest that the pyrolysis of KN90 gauze mask rope waste in nitrogen occurs more easily with the progress of thermal degradation. The total yield for the volatile products from most to least is alkanes > carbon dioxide > aromatic compounds > olefins > compounds containing carbonyl groups > alkynes > alcohols and water vapor. The possible chemical reactions to generate the specific volatile products are proposed. Pyrolysis ; Thermogravimetric analysis ; Materials science ; Nitrogen ; Degradation (telecommunications) ; Chemical engineering ; Thermodynamics ; Thermal ; Waste management ; Organic chemistry ; Chemistry Thermal and Kinetic Analysis ; Thermochemical Biomass Conversion Processes ; Energetic Materials and Combustion
Authors: O. Turkot | F Dall'Antonia | Richard Bean | E Juncheng | Hans Fangohr | D. E. Ferreira de Lima | Sravya Kantamneni | Henry Kirkwood | F. Koua | Adrian P. Mancuso⋈ | Diogo V. M. Melo | Adam Round | Michael J. Schuh | E. V. Sobolev | Raphaël de Wijn | James Wrigley | Luca Gelisio
Source: Crystals (article, 2023-10-24)
Field: Materials Science — Materials Chemistry

EXtra-Xwiz: A Tool to Streamline Serial Femtosecond Crystallography Workflows at European XFEL X-ray free electron lasers deliver photon pulses that are bright enough to observe diffraction from extremely small crystals at a time scale that outruns their destruction. As crystals are continuously replaced, this technique is termed serial femtosecond crystallography (SFX). Due to its high pulse repetition rate, the European XFEL enables the collection of rich and extensive data sets, which are suited to study various scientific problems, including ultra-fast processes. The enormous data rate, data complexity, and the nature of the pixelized multimodular area detectors at the European XFEL pose severe challenges to users. To streamline the analysis of the SFX data, we developed the semiautomated pipeline EXtra-Xwiz around the established CrystFEL program suite, thereby processing diffraction patterns on detector frames into structure factors. Here we present EXtra-Xwiz, and we introduce its architecture and use by means of a tutorial. Future plans for its development and expansion are also discussed. Femtosecond ; Pipeline (software) ; Suite ; Detector ; Workflow ; Diffraction ; Computer science ; Optics ; Laser ; Repetition (rhetorical device) ; Physics ; Geography Enzyme Structure and Function ; Advanced X-ray Imaging Techniques ; Advanced Electron Microscopy Techniques and Applications
Authors: Dongdong Chu | Yi Huang | Congwei Xie | Evgenii Tikhonov | Ivan A. Kruglov | Guangmao Li | Shilie Pan | Zhihua Yang
Source: Angewandte Chemie (article, 2023-02-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides Abstract Traditional infrared (IR) nonlinear optical (NLO) materials such as AgGaS 2 are crucial to key devices for solid‐state lasers, however, low laser damage thresholds intrinsically hinder their practical application. Here, a robust strategy is proposed for unbiased high‐throughput screening of more than 140 000 materials to explore novel IR NLO materials with high thermal conductivity and wide band gap which are crucial to intrinsic laser damage threshold. Via our strategy, 106 compounds with desired band gaps, NLO coefficients and thermal conductivity are screened out, including 8 nitrides, 68 chalcogenides, in which Sr 2 SnS 4 is synthesized to verify the reliability of our process. Remarkably, thermal conductivity of nitrides is much higher than that of chalcogenides, e.g., 5×AgGaS 2 (5.13 W/m K) for ZrZnN 2 , indicating that nitrides could be a long‐neglected system for IR NLO materials. This strategy provides a powerful tool for searching NLO compounds with high thermal conductivity. Nitride ; Thermal conductivity ; Infrared ; Materials science ; Laser ; Nonlinear optical ; Band gap ; Conductivity ; Optoelectronics ; Thermal ; Semiconductor ; Nonlinear system ; Nanotechnology ; Optics ; Chemistry ; Physics ; Physical chemistry ; Composite material ; Thermodynamics Crystal Structures and Properties ; Inorganic Chemistry and Materials ; Chalcogenide Semiconductor Thin Films
Authors: Michele Terzano | Maximilian P. Wollner | Manuel P. Kainz | Malte Rolf‐Pissarczyk | Nils Götzen | Gerhard A. Holzapfel
Source: Journal of The Royal Society Interface (article, 2023-09-01)
Field: Materials Science — Biomaterials

Modelling the anisotropic inelastic response of polymeric scaffolds for <i>in situ</i> tissue engineering applications <i>In situ</i> tissue engineering offers an innovative solution for replacement valves and grafts in cardiovascular medicine. In this approach, a scaffold, which can be obtained by polymer electrospinning, is implanted into the human body and then infiltrated by cells, eventually replacing the scaffold with native tissue. <i>In silico</i> simulations of the whole process in patient-specific models, including implantation, growth and degradation, are very attractive to study the factors that might influence the end result. In our research, we focused on the mechanical behaviour of the polymeric scaffold and its short-term response. Following a recently proposed constitutive model for the anisotropic inelastic behaviour of fibrous polymeric materials, we present here its numerical implementation in a finite element framework. The numerical model is developed as user material for commercial finite element software. The verification of the implementation is performed for elementary deformations. Furthermore, a parallel-plate test is proposed as a large-scale representative example, and the model is validated by comparison with experiments. Scaffold ; Finite element method ; Materials science ; Tissue engineering ; Anisotropy ; Electrospinning ; In situ ; Computer science ; Biomedical engineering ; Mechanical engineering ; Polymer ; Composite material ; Structural engineering ; Engineering ; Physics Electrospun Nanofibers in Biomedical Applications ; Elasticity and Material Modeling ; biodegradable polymer synthesis and properties