jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Narcis Anghel | Alexandra Dimofte | Iuliana Spiridon | Maria-Valentina Dinu | Stelian Vlad | Mihaela Perţea
Source: Research Square (preprint, 2022-12-13)
Field: Materials Science — Polymers and Plastics

Design of a new polymeric matrix based on xanthan and polyurethane as support for the release of antifungal and anti-inflammatory drugs Abstract The antifungal agent ketoconazole (K) and anti-inflammatory drug piroxicam (P) were incorporated into xanthan (Xn) or esterified xanthan with oleic acid (XnOA) and polyurethane (PU) matrix, targeting the development of delivery devices for the bioactive principles with possible applications as topical drug carriers. The drug encapsulation had an impact on the mechanical strength of the Xn-PU and XnOA-PU matrices. In contrast to those without bioactive compounds, which only demonstrated a compressive nominal stress of 32.18 kPa (sample Xn-PU) at 71.26% strain, the compressive strength of the biomaterials increased to roughly 50.04 kPa (sample Xn-PU-K) at 71.34% strain. The value of the compressive strength dropped to around 30.67 kPa when a second drug was entrapped inside the Xn-PU matrix (sample Xn-PU-P/K), while the maximum sustained strain increased to 87.21%. The Weibull model provided the best fit for the drug release kinetics. In contrast to the materials containing Xn-PU, those based on XnOA-PU released the active principles more slowly (the release rate constant displays low values). All materials display antimicrobial activity. Additionally, a higher amount of piroxicam is released from XnOA-PU-P (64%) than from Xn-PU-P (44%), which reveals a more pronounced anti-inflammatory activity of the former system (82.8% inhibition), compared to the latter (71% inhibition). According to the results, materials based on polyurethane and modified or unmodified xanthan could be used as topical drug carriers to release piroxicam and ketoconazole. Polyurethane ; Piroxicam ; Compressive strength ; Xanthan gum ; Biocompatibility ; Nuclear chemistry ; Chemistry ; Materials science ; Chromatography ; Composite material ; Organic chemistry Natural Fiber Reinforced Composites ; Polysaccharides Composition and Applications ; Nanocomposite Films for Food Packaging
Authors: Gustavo A. Andolpho | Elaine F. F. da Cunha | Teodorico C. Ramalho
Source: Journal of Chemistry (article, 2022-11-25)
Field: Materials Science — Materials Chemistry

Exploring EPR Parameters of 187Re Complexes for Designing New MRI Probes: From the Gas Phase to Solution and a Model Protein Environment Breast cancer is one of the major types of cancer around the world, and early diagnosis is essential for successful treatment. New contrast agents (CAs), with reduced toxicology, are needed to improve diagnosis. One of the most promising Magnetic Resonance Imaging (MRI) CA is based on rhenium conjugated with a benzothiazole derivate (ReABT). In this sense, DFT has been used to evaluate the best methodology for calculating the hyperfine coupling constant (Aiso) of ReABT. Then, a thermodynamic analysis was performed to confirm the stability of the complex. Furthermore, a docking study of ReABT at the enzyme PI3K active site and Aiso calculations of ReABT in the enzyme environment were carried out. The best methodology for the Aiso calculation of ReABT was using the M06L functional, SARC-ZORA-TZVP (for Re) and TZVP (for all other atoms) basis set, relativistic Hamiltonian, and the CPCM solvation model with water as the solvent which confirm that the relativistic effects are important for calculating the Aiso values. In addition, thermodynamic analysis indicates that ReABT presents a higher stability and a lower toxicity than Gd-based CAs. The docking studies point out that ReABT interacts with amino acids residues of alanine, aspartate, and lysine from the PI3K active site. Considering the enzyme environment, Aiso values decrease significantly. These findings indicate that the CA candidate ReABT could be a good candidate for a new contrast agent. Chemistry ; Electron paramagnetic resonance ; Alanine ; Solvation ; Docking (animal) ; Benzothiazole ; Computational chemistry ; Solvent ; Amino acid ; Nuclear magnetic resonance ; Organic chemistry Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Electron Spin Resonance Studies
Authors: Betül Özdemir | Nuray Canikoğlu
Source: Processing and Application of Ceramics (article, 2022-01-01)
Field: Materials Science — Ceramics and Composites

Synthesizing of zirconium nitride powders by dynamic thermochemical method In this study, zirconium nitride (ZrN) powders were prepared using zirconium oxide (ZrO2) and carbon black via the dynamic thermochemical method, called the dynamic carbothermal reduction and nitridation (DCRN) method. The effects of process temperatures on phase transformation and produced powder morphologies in a dynamic system under flowing nitrogen atmosphere were investigated by X-ray diffraction, scanning electron microscopy and energy dispersive spectroscopy. For this purpose, the various test parameters were investigated, such as reaction temperatures (1400, 1450, 1500?C), reaction time (1, 2, 3 h) and rotation rates (2, 4, 6 rpm). The results show that ZrN powders of sub-micron size can be obtained at 1500?C for 1h and 4 rpm by the dynamic thermochemical method. Carbothermic reaction ; Materials science ; Zirconium nitride ; Zirconium ; Nitride ; Zirconium carbide ; Scanning electron microscope ; Chemical engineering ; Carbon black ; Oxide ; Carbide ; Metallurgy ; Nanotechnology ; Composite material ; Titanium nitride ; Layer (electronics) Advanced ceramic materials synthesis ; Metal and Thin Film Mechanics ; Advanced materials and composites
Authors: I Ketut Lasia
Source: Molekul (article, 2022-11-19)
Field: Materials Science — Materials Chemistry

Carbon-Oxalate (C-Ox) Practicum Waste as an Adsorbent Material Candidate in the Chemistry Laboratory This study aims to treat carbon and oxalate practicum waste as an adsorbent material candidate in the Chemistry Laboratory. Practicum waste was used to synthesise carbon-oxalate (C-Ox) by using wet (C-OxW) and semi-wet (C-OxDs) impregnation methods. The products were tested by SEM and FTIR. The adsorption was tested by contacting each 1 gram of C-Ox with various concentrations of chromium ions waste for 24 hours while shaking. The filtrate was measured by AAS. The data obtained were compared with standard activated carbon (CC) as control and analyzed with Freundlich and Langmuir isotherm equations. The results showed that C-Ox can be used as an adsorbent in the chemistry laboratory. Based on the SEM test, the pores of C-OxW were seen to be most than C-OxDs and CC. Adsorption of chromium ions of C-OxW and C-OxDs were more effective than CC. C-Ox test by FTIR showed very sharp wavenumbers appeared at 3674.5 and 3705.41 cm-1 for the hydroxyl groups; 1697.4 cm-1 for C=O; and 1141.8 cm-1 for C-O. The determination coefficient (R2) of Freundlich isotherm of CC and C-Ox were higher than Langmuir isotherm, and on the other hand, R2 of C-OxDs was shown oppositely. Freundlich equation ; Adsorption ; Oxalate ; Chemistry ; Chromium ; Langmuir ; Nuclear chemistry ; Langmuir adsorption model ; Fourier transform infrared spectroscopy ; Activated carbon ; Carbon fibers ; Inorganic chemistry ; Organic chemistry ; Chemical engineering ; Materials science Graphite, nuclear technology, radiation studies
Authors: Massimo Rogante | В. Т. Лебедев
Source: JOURNAL OF CHARACTERIZATION (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Neutron characterization of ageing and creep processes in materials and parts from decommissioning of nuclear facilities Safety conditions and lifetime extension of a Nuclear Facility (NF) are fundamental and a deep knowledge of ageing and creep processes linked with the involved materials and parts is essential to guarantee high levels of reliability and to face severe natural and plant–centred incidences. The analyses classically used in this case, involving non-destructive techniques (NDT) and in-service inspections required by the norms, can present a lack of information. The data acquired, consequently, need to be complemented. Decommissioning of NFs is an important chance to get materials and parts submitted for various years to ageing and degradation, consenting novel diagnostic activities beneficial to suggest eventual additional measures related to the installation of new components or in planning a postponed decommissioning, to increase safety and dependability. Neutron beam techniques (NBT) can be helpful to characterise, in a non–destructive and non-invasive way, materials and parts of nuclear/traditional interest. Positive recommendations exist to exploit neutron methods for reactor materials’ control. In this paper, ageing processes occurring in the NFs sector are briefly introduced and the main neutron techniques are briefly described. Some examples of applications, then are presented. The results obtained by neutron analyses, linked with information on nature and features of materials’ damages, assist to comprehend the trends of fracture and to evaluate a latent picture of preliminary degradation processes leading to any fast crash of material, including inoperability periods before the decommissioning activities. Nuclear decommissioning ; Creep ; Characterization (materials science) ; Nuclear engineering ; Materials science ; Neutron ; Forensic engineering ; Nuclear physics ; Environmental science ; Engineering ; Metallurgy ; Nanotechnology ; Physics Graphite, nuclear technology, radiation studies ; Nuclear Physics and Applications ; Nuclear reactor physics and engineering
Authors: David Moss
Source: Preprints.org (preprint, 2022-04-06)
Field: Materials Science — Materials Chemistry

Ultrafast Carrier Dynamics in Two Dimensional NbTe&lt;sub&gt;2&lt;/sub&gt; Films As one of the representatives of emerging metallic transition metal dichalcogenides, niobium ditelluride (NbTe2) has attracted intensive interest recently due to its distorted lattice structure and unique physical properties. Here, we report on the ultrafast carrier dynamics in NbTe2 measured using time-resolved pump-probe transient reflection spectroscopy. A thickness-dependent carrier relaxation time is observed, exhibiting a clear increase in the fast and slow carrier decay rates for thin NbTe2 flakes. In addition, pump power dependent measurements indicate that the carrier relaxation rates are power-independent, with the peak amplitude of the transient reflectivity increasing linearly with pump power. Isotropic relaxation dynamics in NbTe2 is also verified by performing polarization-resolved pump-probe measurements. These results provide an insight into the light-matter interactions and charge carrier dynamics in NbTe2 and will pave the way for its applications to photonic and optoelectronic devices. Ultrashort pulse ; Charge carrier ; Materials science ; Carrier scattering ; Relaxation (psychology) ; Spectroscopy ; Optoelectronics ; Photonics ; Amplitude ; Condensed matter physics ; Optics ; Scattering ; Laser ; Physics 2D Materials and Applications ; Perovskite Materials and Applications ; Semiconductor Quantum Structures and Devices
Authors: Gustavo A. Andolpho | Elaine F. F. da Cunha | Teodorico C. Ramalho
Source: ChemRxiv (preprint, 2022-09-12)
Field: Materials Science — Materials Chemistry

Exploring EPR Parameters of 187Re Complexes for Designing new MRI Probes: from the gas phase to solution and a model protein environment Breast cancer is one of the major types of cancer around the world, and early diagnosis is essential for successful treatment. New contrast agents (CA), with reduced toxicology, are needed to improve diagnosis. One of the most promising Magnetic Resonance Imaging (MRI) CA is based on Rhenium conjugated with a benzothiazole derivate (ReABT). In this sense, DFT has been used to evaluate the best methodology for calculating the hyperfine coupling constant (Aiso) of ReABT. Then, a thermodynamic analysis was performed to confirm the stability of the complex. Furthermore, a docking study of ReABT at the enzyme PI3K active site and Aiso calculations of ReABT in the enzyme environment were carried out. The best methodology for the Aiso calculation of ReABT was using the M06L functional, SARC-ZORA-TZVP (for Re) and TZVP (for all other atoms) basis set, relativistic Hamiltonian, and the CPCM solvation model with water as the solvent, confirm that the relativistic effects are important for calculating the Aiso values. In addition, thermodynamic analysis indicates that ReABT presents a higher stability and a lower toxicity than Gd-based CAs. The docking studies point out that ReABT interacts with amino acids residues of alanine, aspartate, and lysine from the PI3K active site. Considering the enzyme environment, Aiso values decrease significantly. These findings indicate that the CA candidate ReABT could be a good candidate for a new contrast agent. Electron paramagnetic resonance ; Chemistry ; Docking (animal) ; Alanine ; Solvation ; Active site ; Hyperfine structure ; Basis set ; Computational chemistry ; Solvent ; Amino acid ; Density functional theory ; Physics ; Nuclear magnetic resonance ; Enzyme ; Atomic physics ; Organic chemistry Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies ; Free Radicals and Antioxidants
Authors: Toledo-Patiño Saacnicteh | Pascarelli Stefano | Uechi Gen-ichiro | Laurino Paola
Source: Institutional Repositories DataBase (IRDB) (article, 2022-11-23)
Field: Materials Science — Materials Chemistry

Insertions and deletions mediated functional divergence of Rossmann fold enzymes Nucleobase-containing coenzymes are hypothesized to be relics of an early RNA-based world that preceded the emergence of proteins. Despite the importance of coenzyme–protein synergisms, their emergence and evolution remain understudied. An excellent target to address this issue is the Rossmann fold, the most catalytically diverse and abundant protein architecture in nature. We investigated two main Rossmann lineages: the nicotinamide adenine dinucleotide phosphate (NAD(P)) and the S-adenosyl methionine (SAM)- binding superfamilies. To identify the evolutionary changes that lead to a coenzyme specificity switch on these superfamilies, we performed structural and sequence-based Hidden Markov model analysis to systematically search for key motifs in their coenzyme-binding pockets. Our analyses revealed that through insertions and deletions (InDels) and a residue substitution, the ancient β1−loop−α1 coenzyme-binding structure of NAD(P) could be reshaped into the SAM-binding β1−loop−α1 structure. To experimentally prove this obsevation, we removed three amino acids from the NAD(P)-binding pocket and solved the structure of the resulting mutant, revealing the characteristic loop features of the SAM-binding pocket. To confirm the binding to SAM, we performed isothermal titration calorimetry measurements. Molecular dynamics simulations also corroborated the role of InDels in abolishing NAD binding and acquiring SAM binding. Our results uncovered how nature may have utilized insertions and deletions to optimize the different coenzyme-binding pockets and the distinct functionalities observed for Rossmann superfamilies. This work also proposes a general mechanism by which protein templates could have been recycled through the course of evolution to adopt different coenzymes and confer distinct chemistries. Cofactor ; Isothermal titration calorimetry ; Nicotinamide mononucleotide ; NAD+ kinase ; Enzyme ; Binding site ; Nucleotide ; Protein structure ; Amino acid Enzyme Structure and Function ; RNA and protein synthesis mechanisms ; Protein Structure and Dynamics
Authors: Abubaker Abdelhafiz | Mohamed Aboualalaa | Emily Adams | Christoph Affolderbach | Agarwal | Sean Ahearne | Wael Ahmad | Ahmad | Rehman Akbar | Kohei Akimoto | Martino Aldrigo | Cristian Alistarh | Abdullah Al-Khalidi | Rozenn Allanic | Ali Al-Moathin | Al Shanawani | Al-Taai | Qusay | Andre | Jol Andrieu | Giulio Antonini | Francesca Apollonio | Francesco Aquino | R Microtech | I Arregui | Andrea Ashley | Abdullah Atalar | Attallah | Toby Attwood | Elisa Augello | Jouko Aurinsalo | B Babenko | Carmen Bachiller | China Bai | Yuming Bai | Hasan Balik | Huseyin | Adel Barakat | Marc Bauduin | Maris Bauer | Mark Beach | Steve Beeby | Francesca Benassi | Ines Bettoumi | Bhutani | Bin Halim | Toni Bjrninen
Source: 2021 51st European Microwave Conference (EuMC) (article, 2022-04-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Detailed Author Index C Stacked Metasurfaces for Misalignment Improvement of WPT System Using Spiral Resonators Spiral (railway) ; Resonator ; Index (typography) ; Computer science ; Optics ; Optoelectronics ; Electronic engineering ; Physics ; Engineering ; Mechanical engineering ; World Wide Web Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Tim Chen | Robert C. Crosbie | Azita Anandkumarb | Charles Melville | Jianjun Chen | Tuan Anh Nguyen
Source: SPEKTRUM INDUSTRI (article, 2022-10-09)
Field: Materials Science — Materials Chemistry

Robust Controller Numerical Design for Reinforced Concrete Structures Under Seismic Excitation Conditions The article discusses driver optimization design issues that combine the evolution of artificial intelligence of the bat optimization algorithm with fuzzy drivers to enable practical applications in construction. The designation of system controllers includes various subsections such as initial system parameters, EB optimization algorithm, cloud controllers, stability analysis, and excitation sensors. The advantage of this design is the integrated H2 / H output of a robust strategy for certain systems with continuous and polyhedral uncertainties f or. The asymptote was obtained by adjusting the design parameters with the help of correction criteria. Numerical verification of the time and frequency domain shows the new system design to accurately predict and control the structural displacement reactions required to actively control each model structure . The Genetic Algorithm Test technique uses the Hurwitz Matrix Functional Structure hierarchy for hierarchical conditions and measures of exacerbation of effect. This article proposes any type of dynamic controller to obtain the optimal power structure required for active control of nonlinear structures. This method has shown favorable results in the resolutions of closed systems. Control theory (sociology) ; Controller (irrigation) ; Computer science ; Stability (learning theory) ; Nonlinear system ; Hierarchy ; Mathematical optimization ; Control (management) ; Mathematics ; Artificial intelligence Structural mechanics and materials ; Structural Health Monitoring Techniques ; Structural Response to Dynamic Loads
Authors: David Moss
Source:  (preprint, 2022-04-11)
Field: Materials Science — Materials Chemistry

Ultrafast Carrier Dynamics in 2D NbTe2 Thin Films &lt;p&gt;As one of the representatives of emerging metallic transition metal dichalcogenides, niobium ditelluride (NbTe&lt;sub&gt;2&lt;/sub&gt;) has attracted intensive interest recently due to its distorted lattice structure and unique physical properties. Here, we report on the ultrafast carrier dynamics in NbTe&lt;sub&gt;2&lt;/sub&gt; measured using time-resolved pump-probe transient reflection spectroscopy. A thickness-dependent carrier relaxation time is observed, exhibiting a clear increase in the fast and slow carrier decay rates for thin NbTe&lt;sub&gt;2&lt;/sub&gt; flakes. In addition, pump power dependent measurements indicate that the carrier relaxation rates are power-independent, with the peak amplitude of the transient reflectivity increasing linearly with pump power. Isotropic relaxation dynamics in NbTe&lt;sub&gt;2&lt;/sub&gt; is also verified by performing polarization-resolved pump-probe measurements. These results provide an insight into the light-matter interactions and charge carrier dynamics in NbTe&lt;sub&gt;2&lt;/sub&gt; and will pave the way for its applications to photonic and optoelectronic devices.&lt;/p&gt; Ultrashort pulse ; Charge carrier ; Materials science ; Relaxation (psychology) ; Carrier scattering ; Spectroscopy ; Optoelectronics ; Optics ; Scattering ; Laser ; Physics 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices ; Machine Learning in Materials Science
Authors: Guosheng Zhang | Tongyu Xu | Youwen Tian
Source: Research Square (preprint, 2022-06-17)
Field: Chemistry — Analytical Chemistry

Hyperspectral imaging-based classification of rice leaf blast severity over multiple growth stages Abstract Background: Rice blast, which is prevalent worldwide, represents a serious threat to harvested crop yield and quality. Hyperspectral imaging, an emerging technology used in plant disease research, is a stable, repeatable method for disease grading. Current methods for assessing disease severity have mostly focused on individual growth stages rather than multiple ones. In this study, we calculated the spectral reflectance ratio (SRR) of whole leaves and healthy leaf tissues and constructed a support vector machine (SVM) model to assess rice leaf blast severity over multiple growth stages. Results: The average accuracy, micro F1 values, and macro F1 values of the full-spectrum-based SVM model were respectively 94.75%, 0.869, and 0.883 in 2019; 92.92%, 0.823, and 0.808 in 2021; and 88.09%, 0.792, and 0.757 under the 2019–2021 combined model. The SRR–SVM model could be used to evaluate rice leaf blast disease during multiple growth stages and had good generalizability. Conclusions: The proposed SRR data analysis method is able to eliminate differences among individuals to some extent, thus allowing for its application to assess rice leaf blast severity over multiple growth stages. Our approach, which can supplement single-stage disease-degree classification, provides a possible direction for future research on the assessment of plant disease severity during multiple growth stages. Hyperspectral imaging ; Generalizability theory ; Support vector machine ; Grading (engineering) ; Computer science ; Pattern recognition (psychology) ; Artificial intelligence ; Statistics ; Mathematics ; Biology Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Nematode management and characterization studies
Authors: Jamshed Khan | Dil Faraz Khan | Waseem Ullah Shah | Abdul Manan | Imran Khan | Haiqing Yin | ATHANASIOS G MAMALIS
Source: Pakistan Journal of Scientific & Industrial Research Series A Physical Sciences (article, 2022-10-19)
Field: Materials Science — General Materials Science

Thermodynamic Analysis of Metastable (Ag-Cu) Binary Alloy System Using Calphad Method This paper shows the thermodynamic analysis and predictions of metastable binary alloy silver- copper (Ag-Cu) system using the Calphad approach. The thermodynamic analysis involves the calculation of phase diagram, Gibbs energy of mixing, excess Gibbs energies, thermodynamic molar activities and coefficient of activities, partial and integral values of enthalpy for (Ag-Cu) alloy system at three elevated temperatures, (1973 K, 2000 K, 2028 K). The given alloys show positive deviation from Vegard's law, Henry's law and corresponding good negative deviation from Raolts's law ideal Gibbs curve. The activity simulation of the adding compositions are seen good attractive interaction for best doping characteristics. The alloy is seen equilibrium fluctuation and good stability. CALPHAD ; Gibbs free energy ; Metastability ; Alloy ; Enthalpy ; Binary number ; Binary system ; Phase diagram ; Activity coefficient Metallurgical and Alloy Processes ; Thermodynamic and Structural Properties of Metals and Alloys ; Metallurgical Processes and Thermodynamics