jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Leandro Benatto | Omar Mesquita | Lucimara S. Roman | Marlus Koehler | Rodrigo B. Capaz | Graziâni Candiotto
Source: Computer Physics Communications (article, 2024-01-23)
Field: Chemistry — Physical and Theoretical Chemistry

RI−Calc: A user friendly software and web server for refractive index calculation The refractive index of an optical medium is essential for studying a variety of physical phenomena. One useful method for determining the refractive index of scalar materials (i.e, materials which are characterized by a scalar dielectric function) is to employ the Kramers−Kronig (K−K) relations. The K−K method is particularly useful in cases where ellipsometric measurements are unavailable, a situation that frequently occurs in many laboratories. Although some packages can perform this calculation, they usually lack a graphical interface and are complex to implement and use. Those deficiencies inhibits their utilization by a plethora of researchers unfamiliar with programming languages. To address the aforementioned gap, we have developed the Refractive Index Calculator (RI−Calc) program that provides an intuitive and user−friendly interface. The RI−Calc program allows users to input the absorption coefficient spectrum and then easily calculate the complex refractive index and the complex relative permittivity of a broad range of thin films, including of molecules, polymers, blends, and perovskites. The program has been thoroughly tested, taking into account the Lorentz oscillator model and experimental data from a materials' refractive index database, demonstrating consistent outcomes. It is compatible with Windows, Unix, and macOS operating systems. You can download the RI−Calc binaries from our GitHub repository or conveniently access the program through our dedicated web server at nanocalc.org. Refractive index ; Computer science ; Refractometer ; Graphical user interface ; Software ; User interface ; Scalar (mathematics) ; Index (typography) ; Computational science ; Optics ; Physics ; Operating system ; Programming language ; Mathematics Photochemistry and Electron Transfer Studies ; Organic Electronics and Photovoltaics ; Conducting polymers and applications
Authors: Jian Peng | Wei Jia | Jiying Zhu
Source: Comprehensive Reviews in Food Science and Food Safety (review, 2024-07-23)
Field: Chemistry — Spectroscopy

Advanced functional materials as reliable tools for capturing food‐derived peptides to optimize the peptidomics pre‐treatment enrichment workflow Peptidomics strategies with high throughput, sensitivity, and reproducibility are key tools for comprehensively analyzing peptide composition and potential functional activities in foods. Nevertheless, complex signal interference, limited ionization efficiency, and low abundance have impeded food-derived peptides' progress in food detection and analysis. As a result, novel functional materials have been born at the right moment that could eliminate interference and perform efficient enrichment. Of note, few studies have focused on developing peptide enrichment materials for food sample analysis. This work summarizes the development of endogenous peptide, phosphopeptide, and glycopeptide enrichment utilizing materials that have been employed extensively recently: organic framework materials, carbon-based nanomaterials, bio-based materials, magnetic materials, and molecularly imprinted polymers. It focuses on the limitations, potential solutions, and future prospects for application in food peptidomics of various advanced functional materials. The size-exclusion effect of adjustable aperture and the modification of magnetic material enhanced the sensitivity and selectivity of endogenous peptide enrichment and aided in streamlining the enrichment process and cutting down on enrichment time. Not only that, the immobilization of metal ions such as Ti<sup>4+</sup> and Nb<sup>5+</sup> enhanced the capture of phosphopeptides, and the introduction of hydrophilic groups such as arginine, <sub>L</sub>-cysteine, and glutathione into bio-based materials effectively optimized the hydrophilic enrichment of glycopeptides. Although a portion of the carefully constructed functional materials currently only exhibit promising applications in the field of peptide enrichment for analytical chemistry, there is reason to believe that they will further advance the field of food peptidomics through improved pre-treatment steps. Phosphopeptide ; Chemistry ; Nanotechnology ; Peptide ; Biochemical engineering ; Materials science ; Biochemistry Advanced Proteomics Techniques and Applications ; Advanced biosensing and bioanalysis techniques ; Mass Spectrometry Techniques and Applications
Authors: A. Simon | Martin Oettel
Source: arXiv (Cornell University) (preprint, 2024-06-11)
Field: Chemistry — Physical and Theoretical Chemistry

Machine Learning approaches to classical density functional theory In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilibrium properties of thermal nano- and micro-particle systems having classical interactions. Machine learning methods offer the great potential to construct and/or improve the free energy functional (the central object of density functional theory) from simulation data and thus they complement traditional physics- or intuition-based approaches to the free energy construction. We also give an outlook to machine learning efforts in related fields, such as liquid state theory, electron density functional theory and power functional theory as a functionally formulated approach to classical nonequilibrium systems. Computer science ; Artificial intelligence ; Cognitive science ; Machine learning ; Psychology History and advancements in chemistry ; Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Kseniya V. Serebrennikova | Nadezhda S. Komova | Änatoly V. Zherdev | Boris B. Dzantiev
Source: Biosensors (review, 2024-11-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

SERS Sensors with Bio-Derived Substrates Under the Way to Agricultural Monitoring of Pesticide Residues Uncontrolled use of pesticides in agriculture leads to negative consequences for the environment, as well as for human and animal health. Therefore, timely detection of pesticides will allow application of measures to eliminate the excess of maximum residue limits and reduce possible negative consequences in advance. Common methods of pesticide analysis suffer from high costs, and are time consuming, and labor intensive. Currently, more attention is being paid to the development of surface-enhanced Raman scattering (SERS) sensors as a non-destructive and highly sensitive tool for detecting various chemicals in agricultural applications. This review focuses on the current developments of biocompatible SERS substrates based on natural materials with unique micro/nanostructures, flexible SERS substrates based on biopolymers, as well as functionalized SERS substrates, which are close to the current needs and requirements of agricultural product quality control and environmental safety assessment. The impact of herbicides on the process of photosynthesis is considered and the prospects for the application of Raman spectroscopy and SERS for the detection of herbicides are discussed. Agriculture ; Pesticide ; Pesticide residue ; Nanotechnology ; Human health ; Biochemical engineering ; Environmental science ; Computer science ; Materials science ; Engineering Gold and Silver Nanoparticles Synthesis and Applications ; Water Quality Monitoring and Analysis ; Advanced Nanomaterials in Catalysis
Authors: Fares D.E. Ghorabe | Aleksandr S. Aglikov | Alexander S. Novikov | Michael Nosonovsky | Galina A. Ryltseva | Alexey E. Dudaev | Natalia G. Menzianova | Ekaterina V. Skorb | Ekaterina I. Shishatskaya
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Biomaterials

Topography hierarchy of biocompatible polyhydroxyalkanoate film Polyhydroxyalkanoates (PHAs) are used for various biomedical applications due to their biocompatibility. Surface properties, such as surface roughness, are crucial for PHAs performance. Traditional parameters used for the characterization of surface roughness, such as <i>R</i> <sub>a</sub>, are often insufficient to capture the complex and hierarchical (multiscale) topography of PHA films. We measure the topography and surface roughness of thin PHA films with atomic force microscopy and analyze the topography data using several relatively novel data processing methods, including the calculation of autocorrelation functions, topological data analysis, and the distribution of minimum and maximum values of pixels over the topography data. The results provide details of multiscale and anisotropic surface properties that are crucial to PHAs biocompatibility but often overlooked by traditional topography analysis methods. Polyhydroxyalkanoates ; Biocompatible material ; Hierarchy ; Materials science ; Polymer science ; Nanotechnology ; Engineering ; Geology ; Biomedical engineering ; Political science ; Paleontology biodegradable polymer synthesis and properties ; Collagen: Extraction and Characterization ; Advanced Polymer Synthesis and Characterization
Authors: Chong Li | Ran Tao | Junfeng Hou | Huanming Wang | Chen Fu | Jingting Luo
Source: Nanomaterials (article, 2024-11-16)
Field: Materials Science — Materials Chemistry

High-Performance Ammonia QCM Sensor Based on SnO2 Quantum Dots/Ti3C2Tx MXene Composites at Room Temperature Ammonia (NH<sub>3</sub>) gas is prevalent in industrial production as a health hazardous gas. Consequently, it is essential to develop a straightforward, reliable, and stable NH<sub>3</sub> sensor capable of operating at room temperature. This paper presents an innovative approach to modifying SnO<sub>2</sub> colloidal quantum dots (CQDs) on the surface of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene to form a heterojunction, which introduces a significant number of adsorption sites and enhances the response of the sensor. Zero-dimensional (0D) SnO<sub>2</sub> quantum dots and two-dimensional (2D) Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene were prepared by solvothermal and in situ etching methods, respectively. The impact of the mass ratio between two materials on the performance was assessed. The sensor based on 12 wt% Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene/SnO<sub>2</sub> composites demonstrates excellent performance in terms of sensitivity and response/recovery speed. Upon exposure to 50 ppm NH<sub>3</sub>, the frequency shift in the sensor is -1140 Hz, which is 5.6 times larger than that of pure Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene and 2.8 times higher than that of SnO<sub>2</sub> CQDs. The response/recovery time of the sensor for 10 ppm NH<sub>3</sub> was 36/54 s, respectively. The sensor exhibited a theoretical detection limit of 73 ppb and good repeatability. Furthermore, a stable sensing performance can be maintained after 30 days. The enhanced sensor performance can be attributed to the abundant active sites provided by the accumulation/depletion layer in the Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>/SnO<sub>2</sub> heterojunction, which facilitates the adsorption of oxygen molecules. This work promotes the gas sensing application of MXenes and provides a way to improve gas sensing performance. Quantum dot ; Materials science ; Composite material ; Ammonia ; Optoelectronics ; Chemistry MXene and MAX Phase Materials ; Gas Sensing Nanomaterials and Sensors ; Advanced Memory and Neural Computing
Authors: Vinod Kumar Vashistha | Tarun Kumar | Suman Yadav | D.K. Das
Source: Chirality (article, 2024-02-01)
Field: Chemistry — Spectroscopy

Enantioselective separation and determination of ibuprofen: Stereoselective pharmacokinetics, pharmacodynamics and analytical methods Ibuprofen (IBP), the 29th most prescribed drug in the United States in 2019, is a widely used nonsteroidal anti-inflammatory drug (NSAID) comprising two enantiomers, (R)-IBP and (S)-IBP, collectively known as (RS)-IBP. This critical review examines analytical techniques for the enantioselective separation and determination of IBP enantiomers, crucial for pharmaceutical and clinical applications. The review focuses on state-of-the-art methods, including chromatographic techniques including high-performance liquid chromatography, gas chromatography, liquid chromatography-tandem mass spectrometry, and some other techniques. This review addresses pharmacokinetics, pharmacology, and side effects of each enantiomer, ensuring safe drug usage. By consolidating diverse analytical methods and their applicability in different matrices, this review serves as a valuable resource for researchers, analysts, and practitioners in pharmaceutical analysis, pharmacology, and clinical studies. Chemistry ; Enantiomer ; Pharmacokinetics ; Ibuprofen ; Chromatography ; Enantioselective synthesis ; Drug ; Pharmacology ; Pharmacodynamics ; Organic chemistry ; Medicine Analytical Chemistry and Chromatography ; Inflammatory mediators and NSAID effects ; Analytical Methods in Pharmaceuticals
Authors: Nadhirah Badrillah | Deny Susanti Darnis | Tengku Karmila Tengku Mohd Kamil | Greesty Finotory Swandiny | Yuli Widyastuti | Erizal Zaini | Muhammad Taher
Source: Heliyon (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

Silver nanoparticles biogenically synthesised using Maclurodendron porteri extract and their bioactivities Silver nanoparticle is widely used in various field including medical, cosmetic, food and industrial purposes due to their unique properties in electrical conductivity, thermal, and biological activities. In the medical field, silver nanoparticles (AgNPs) have been reported to have strong antimicrobial and cytotoxic activities. This study aimed to synthesize and characterize silver nanoparticles (AgNPs) using <i>Maclurodendron porteri</i> (MP) extract and to evaluate the antimicrobial and cytotoxic activities of the synthesised MP-AgNPs. Green method of Ultrasound Assisted Extraction (UAE) was used to extract the leaves of <i>M. porter</i>. Liquid Chromatography -Mass Spectrometry/Quadrupole time-of-flight (LC-MS/QTOF) was used to identify the compounds in the leaf extract <i>of M. porteri</i>. Characterisation of the synthesised nanoparticles involved ultraviolet-visible (UV-Vis), Fourier Transform Infrared (FTIR), scanning electromagnetic microscopy (SEM), Zeta potential Analyzer and Particle Size Analyzer. The cytotoxic assay was conducted on MCF-7 and Caco-2 cell lines by MTT assay. Antimicrobial activity was tested on Gram-negative and Gram-positive bacteria using the disc diffusion method. Based on LC-MS/QTOF analysis, 430 compounds were found. The identified major compounds consist of amino acids, polyphenols, steroids, terpenoids and heterocyclic compounds which possibly act as reducing agents. 1 mM, 5 mM and 10 mM of silver nitrate solution were mixed with the leaf extract to form silver nanoparticles. 1.2 mg/ml of MP-AgNPs were found to have antibacterial activity against <i>B. subtilis, S. aureus, E. coli,</i> and <i>P. aeruginosa</i> with inhibitory zones of 8.0 ± 0.36 mm, 8.5 ± 0.45 mm, 7.5 ± 0.36 mm, and 9.0 ± 0.40 mm respectively. MP-AgNPs showed no cytotoxic activity against Caco-2 and MCF-7 cells. In conclusion, the presence of major amine compounds such as 10,11-dihydro-10,11-dihydroxyprotriptyline and harderoporphyrin in the extract facilitated the synthesis of AgNPs and the nanoparticle showed weak bioactivities in the assay conducted. Silver nanoparticle ; Antimicrobial ; Zeta potential ; Chemistry ; Nuclear chemistry ; Silver nitrate ; Nanoparticle ; Fourier transform infrared spectroscopy ; Antibacterial activity ; Chromatography ; Organic chemistry ; Nanotechnology ; Materials science ; Bacteria ; Biology ; Chemical engineering Nanoparticles: synthesis and applications ; Moringa oleifera research and applications ; Medicinal Plants and Neuroprotection
Authors: Ming Yan | Martin Gosau | Reinhard E. Friedrich | Ralf Smeets | Yi Yang | Lingling Fu
Source: Advanced Composites and Hybrid Materials (article, 2024-12-16)
Field: Materials Science — Biomaterials

Evolution of microstructure, electromagnetic shielding, and in vitro corrosion properties of Mg-Ni composites for cancer biomarker applications Materials science ; Microstructure ; Composite material ; Electromagnetic shielding ; Grain size ; Corrosion ; Indentation hardness ; Layer (electronics) ; Stacking ; Chemistry Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Advanced Welding Techniques Analysis
Authors: Ildikó Pethes | A. Piarristeguy | A. Pradel | R. Escalier | M. Micoulaut | Š. Michalik | Jacques Darpentigny | Andrea Zitolo | P. Jóvári
Source: Journal of the American Ceramic Society (preprint, 2024-11-22)
Field: Materials Science — Materials Chemistry

Short‐range order and topology of Te‐rich amorphous Ge–Sb–Te alloys Abstract The structure of evaporated amorphous Ge x Sb x Te 100−2 x ( x = 6, 9, 13) alloys was investigated by neutron diffraction, X‐ray diffraction, and extended X‐ray absorption spectroscopy at the Ge, Sb, and Te K‐edges. Large‐scale structural models were generated by fitting the experimental datasets (five for each composition) simultaneously in the framework of the reverse Monte Carlo simulation technique. It was found that the alloys are chemically ordered (Ge and Sb have predominantly Te neighbors) and within the experimental uncertainty, each component satisfies the 8 – N rule. A comparison with the pair correlation functions of melt‐quenched Ge 20 Te 80 revealed that the first minimum of g TeTe ( r ) is shallower in the ternary alloys than in Ge 20 Te 80 . On the other hand, the separation of the first and second coordination environments of Ge atoms is stronger in the Ge–Sb–Te alloys investigated. Reverse Monte Carlo ; Amorphous solid ; Extended X-ray absorption fine structure ; Ternary operation ; Materials science ; Neutron diffraction ; Crystallography ; Coordination number ; Diffraction ; Germanium ; Order (exchange) ; Monte Carlo method ; Absorption (acoustics) ; Short range order ; Absorption spectroscopy ; Physics ; Crystal structure ; Chemistry ; Optics ; Metallurgy ; Mathematics Phase-change materials and chalcogenides ; Glass properties and applications ; Chalcogenide Semiconductor Thin Films
Authors: Dimitar Stoitsov | Marin Marinov | Plamen Penchev | Maria Frenkeva | Neyko Stoyanov
Source: Crystals (article, 2024-10-02)
Field: Chemistry — Organic Chemistry

A Complete 1H and 13C NMR Data Assignment for Three 3-[Substituted methylidene]-1H,3H-naphtho-[1,8-cd]-pyran-1-ones A combination of 1D and 2D NMR techniques, including HMQC, HSQC, 1H-1H COSY and HMBC, was used to provide completely assigned 1H and 13C NMR data for the structures of three 3-[substituted methylidene]-1H,3H-naphtho[1,8-cd]-pyran-1-ones—3-[(4-methoxyphenyl)methylidene]-1H,3H-naphtho[1,8-cd]-pyran-1-one, 3-[(4-fluorophenyl)methylidene]-1H,3H-naphtho-[1,8-cd]-pyran-1-one and 3-[(thiophen-3-yl)methylidene]-1H,3H-naphtho[1,8-cd]-pyran-1-one. The heteronuclear coupling constants 1–4JCF and 3–4JHF were correspondingly determined. Additionally, IR and Raman spectral data were provided in support of the assigned structures. Pyran ; Carbon-13 NMR ; Proton NMR ; Chemistry ; Stereochemistry Multicomponent Synthesis of Heterocycles ; Synthesis of Organic Compounds ; Synthesis of heterocyclic compounds
Authors: S. I. Kudryashov | Alena Nastulyavichus | V. I. Pryakhina | Evgenia Ulturgasheva | M. S. Kovalev | Ivan Podlesnykh | Nikita Stsepuro | Vadim A. Shakhnov
Source: Technologies (article, 2024-11-07)
Field: Materials Science — Materials Chemistry

Double Gold/Nitrogen Nanosecond-Laser-Doping of Gold-Coated Silicon Wafer Surfaces in Liquid Nitrogen A novel double-impurity doping process for silicon (Si) surfaces was developed, utilizing nanosecond-laser melting of an 11 nm thick gold (Au) top film and a Si wafer substrate in a laser plasma-activated liquid nitrogen (LN) environment. Scanning electron microscopy revealed a fluence- and exposure-independent surface micro-spike topography, while energy-dispersive X-ray spectroscopy identified minor Au (~0.05 at. %) and major N (~1–2 at. %) dopants localized within a 0.5 μm thick surface layer and the slight surface post-oxidation of the micro-relief (oxygen (O), ~1.5–2.5 at. %). X-ray photoelectron spectroscopy was used to identify the bound surface (SiNx) and bulk doping chemical states of the introduced nitrogen (~10 at. %) and the metallic (&lt;0.01 at. %) and cluster (&lt;0.1 at. %) forms of the gold dopant, and it was used to evaluate their depth distributions, which were strongly affected by the competition between gold dopants due to their marginal local concentrations and the other more abundant dopants (N, O). In this study, 532 nm Raman microspectroscopy indicated a slight reduction in the crystalline order revealed in the second-order Si phonon band; the tensile stresses or nanoscale dimensions of the resolidified Si nano-crystallites envisioned by the main Si optical–phonon peak; a negligible a-Si abundance; and a low-wavenumber peak of the Si3N4 structure. In contrast, Fourier transform infrared (FT-IR) reflectance and transmittance studies exhibited only broad structureless absorption bands in the range of 600–5500 cm−1 related to dopant absorption and light trapping in the surface micro-relief. The room-temperature electrical characteristics of the laser double-doped Si layer—a high carrier mobility of 1050 cm2/Vs and background carrier sheet concentration of ~2 × 1010 cm−2 (bulk concentration ~1014–1015 cm−3)—are superior to previously reported parameters of similar nitrogen-implanted/annealed Si samples. This novel facile double-element laser-doping procedure paves the way to local maskless on-demand introductions of multiple intra-gap intermediate donor and acceptor bands in Si, providing related multi-wavelength IR photoconductivity for optoelectronic applications. Wafer ; Materials science ; Nitrogen ; Silicon ; Liquid nitrogen ; Doping ; Nanosecond ; Laser ; Colloidal gold ; Optoelectronics ; Nanotechnology ; Optics ; Chemistry ; Nanoparticle Silicon Nanostructures and Photoluminescence ; Nanowire Synthesis and Applications ; Semiconductor materials and devices
Authors: Aleksandra Deptuch | Anna Paliga | Anna Drzewicz | Marcin Piwowarczyk | Magdalena Urbańska | Ewa Juszyńska‐Gałązka
Source: Applied Sciences (article, 2024-12-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Crystallization Kinetics of an Equimolar Liquid Crystalline Mixture and Its Components This new equimolar mixture comprises the liquid crystalline compounds MHPOBC and partially fluorinated 3F2HPhF6. The phase sequence of the mixture was determined by differential scanning calorimetry, polarizing optical microscopy, X-ray diffraction, and broadband dielectric spectroscopy. The enantiotropic smectic A*, C*, and CA* phases were observed for the mixture. Only partial crystallization of the mixture was observed during cooling at 2–40 K/min, and the remaining smectic CA* phase underwent vitrification. In contrast, the crystallization of the pure components was complete or almost complete for the same range of cooling rates. The kinetics of the non-isothermal and isothermal crystallization of the mixture and its pure components were investigated by differential scanning calorimetry. The non-isothermal data were analyzed by the isoconversional method, while the isothermal data were analyzed using the Avrami model. As is typical, the nucleation-controlled crystallization kinetics were observed. Crystallization ; Kinetics ; Chemical engineering ; Materials science ; Physics ; Engineering Liquid Crystal Research Advancements ; Crystallization and Solubility Studies ; Chemical Thermodynamics and Molecular Structure