jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ercin C. Duran | Zhiquan Kho | Joshua F. Einsle | I. Azaceta | S. A. Cavill | Adam Kerrigan | Vlado K. Lazarov | Alexander S. Eggeman
Source: Computational Materials Science (article, 2023-06-28)
Field: Materials Science — Materials Chemistry

Correlated electron diffraction and energy-dispersive X-ray for automated microstructure analysis In this study the effect of merging correlated energy dispersive X-ray (EDS) spectra and electron diffraction data on unsupervised machine learning (clustering) is explored. The combination of data allows second phase coherent precipitates to be identified, that could not be determined from either the individual EDS or diffraction data alone. In order to successfully combine these two distinct data types we leveraged a data fusion method where both data sets were normalised and combined using a robust scaler followed by variance equalisation. A machine learning pipeline was implemented which performs dimensional reduction with PCA and followed by fuzzy C-means clustering, as this allows signals from overlapping regions of the microstructure to be partitioned between different clusters. User control of this partition is used to confirm a change in the stoichiometry of the embedded second phase regions. Cluster analysis ; Microstructure ; Diffraction ; Partition (number theory) ; Materials science ; Pipeline (software) ; Computer science ; Energy (signal processing) ; Phase (matter) ; Unsupervised learning ; Pattern recognition (psychology) ; Artificial intelligence ; Physics ; Crystallography ; Optics ; Chemistry ; Mathematics ; Statistics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques
Authors: Roonak Amiri | Monireh Jahantigh | Sahar Afsari Sardari | Davoud Nassiri
Source: Journal of Food Science (article, 2023-04-02)
Field: Materials Science — Biomaterials

The fabrication of films based on polymer and containing nanoclay, sodium diacetate, and <i>tert</i> ‐butyl hydroquinone for packaging rainbow trout This study investigates the fabrication of films based on a polymer containing nanoclay, sodium diacetate (SDA), and tert-butyl hydroquinone (TBHQ) for packaging rainbow trout fillets. The films were prepared by the addition of 2% SDA (SDA film), 2% TBHQ (TBHQ film), and a combination of both (1% SDA + 1% TBHQ) into polyethylene polymer (93.00%) and montmorillonite nanoclay (5.00%). A film lack of nanoclay, SDA, and TBHQ was prepared and considered a control film. A film was also prepared by the addition of 95 g polyethylene + 5 g nanoclay (Nanoclay). Morphological properties of the films were investigated by a scanning electron microscope (SEM). In vitro antioxidant properties and antibacterial activities of the films and their effects as the coating on fish samples were evaluated against Listeria monocytogenes, Salmonella typhimurium, and Escherichia coli. The effects of films on oxidative stability, antibacterial activity, pH, total volatile basic nitrogen (TVBN), and total viable count (TVC) of fish samples were assessed. The SEM results showed the homogenous dispersion of SDA and TBHQ into films. The SDA, TBHQ, and ST films showed antibacterial activity against L. monocytogenes, S. typhimurium, and E. coli compared with the control film as the coating and under in vitro conditions (p < 0.05). The TBHQ and ST films exhibited higher antioxidant activity and prevented the oxidation as the coating. The films prepared from the SDA, TBHQ, and ST prevented an increase in TVC and TVBN (p < 0.05). The ST films can prevent spoilage in fish samples and can be utilized in the food industry. PRACTICAL APPLICATION: We successfully prepared films with the help of nanoclay, sodium diacetate (SDA), and tert-butyl hydroquinone (TBHQ) on polyethylene for packaging fish fillets. Films containing SDA, TBHQ, and nanoclay showed antibacterial activity and prevented spoilage. The films can be used for packaging fish fillets. Food packaging ; Chemistry ; Nuclear chemistry ; Coating ; Antioxidant ; Food science ; Hydroquinone ; Organic chemistry Nanocomposite Films for Food Packaging ; Polysaccharides Composition and Applications ; Nanoparticles: synthesis and applications
Authors: Brett Heischmidt | Maituo Yu | Derek Dardzinski | James C. Etheridge | Saeed Moayedpour | Vlad Pribiag | P. A. Crowell | Noa Marom
Source: Physical Review Materials (article, 2023-02-21)
Field: Materials Science — Materials Chemistry

First principles study of the electronic structure of the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ni</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mrow><mml:mi>MnIn</mml:mi><mml:mo>/</mml:mo><mml:mi>InAs</mml:mi></mml:mrow></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ti</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mrow><mml:mi>MnIn</mml:mi><mml:mo>/</mml:mo><mml:mi>InSb</mml:mi></mml:mrow></mml:mrow></mml:math> interfaces We present a first principles study of the electronic and magnetic properties of epitaxial interfaces between the Heusler compounds, ${\mathrm{Ti}}_{2}\mathrm{MnIn}$ and ${\mathrm{Ni}}_{2}\mathrm{MnIn}$, and the III-V semiconductors, InSb and InAs, respectively. We use density functional theory (DFT) with a machine-learned Hubbard $U$ correction determined by Bayesian optimization. We evaluate these interfaces for prospective applications in Majorana-based quantum computing and spintronics. In both interfaces, states from the Heusler penetrate into the gap of the semiconductor, decaying within a few atomic layers. The magnetic interactions at the interface are weak and local in space and energy. Magnetic moments of less than $0.1{\textmu{}}_{B}$ are induced in the two atomic layers closest to the interface. The induced spin polarization around the Fermi level of the semiconductor decays within a few atomic layers. The decisive factor for the induced spin polarization around the Fermi level of the semiconductor is the spin polarization around the Fermi level in the Heusler, rather than the overall magnetic moment. As a result, the ferrimagnetic narrow-gap semiconductor ${\mathrm{Ti}}_{2}\mathrm{MnIn}$ induces a more significant spin polarization in the InSb than the ferromagnetic metal ${\mathrm{Ni}}_{2}\mathrm{MnIn}$ induces in the InAs. This is explained by the position of the transition metal $d$ states in the Heusler with respect to the Fermi level. Based on our results, these interfaces are unlikely to be useful for Majorana devices but could be of interest for spintronics. Spintronics ; Condensed matter physics ; Magnetic moment ; Spin polarization ; Fermi level ; Materials science ; Density functional theory ; Magnetic semiconductor ; MAJORANA ; Ferromagnetism ; Physics ; Superconductivity ; Quantum mechanics ; Electron 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; Topological Materials and Phenomena
Authors: V. Palchikov | Катерина В. Діль | Сергій І. Оковитий
Source: Journal of Chemistry and Technologies (article, 2023-07-25)
Field: Chemistry — Organic Chemistry

5-АРИЛ-7,8,9,10-ТЕТРАГІДРО-5H-ТЕТРАЗОЛО[1,5-a]ТІОПІРАНО[3,2-d]ПІРИМІДИН 6,6-ДІОКСИДИ – СИНТЕЗ НОВОГО ГЕТЕРОЦИКЛІЧНОГО АНСАМБЛЮ З ВИКОРИСТАННЯМ МУЛЬТИКОМПОНЕНТНОЇ ХІМІЇ Тетразоли знаходять широке застосування в багатьох галузях, таких як медицина, біохімія, фармакологія та промисловість. Враховуючи наш постійний інтерес до нових азагетероциклів на основі β-кетосульфонів, у цій роботі трикомпонентна гетероциклізація дигідро-2Н-тіопіран-3(4Н)-он-1,1-діоксиду, 1Н-тетразол-5-аміну та ароматичного альдегідів під впливом мікрохвильового опромінення. Незалежно від умов реакції 5-арил-7,8,9,10-тетрагідро-5Н-тетразоло[1,5-a]тіопірано[3,2-d]піримідин 6,6-діоксиди були виділені як єдині продукти реакції. від хороших до відмінних урожаїв. Наскільки нам відомо, згадані азагетероцикли є новими гетероциклічними ансамблями, про які раніше не повідомлялося. Запропоновані структури підтверджені спектральними методами. З огляду на лікарську схожість можна зробити висновок, що сполуки відповідають параметрам правил Ліпінського, Гозе, Вебера, Егана та Мюгге, а також відповідають V класу гострої токсичності. Скринінг in silico біологічного профілю нових похідних продемонстрував адекватні властивості ADMET разом із високими (60 % і більше) рівнями ймовірності активності проти таких збудників/захворювань, як Candida albicans, Alphis gossypii, Tripomastigote Chagas, Tcruzi amastigota, Tcruzi epimastigota тощо. Candida albicans ; In silico ; Chemistry ; Stereochemistry ; Microbiology ; Biology ; Biochemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Reactions of Organic Compounds ; Synthesis and biological activity
Authors: Abdelkader Bouazza | M. Khirat | M’hamed Larbi | N. Bettahar | D. Rached
Source: Revista Mexicana de Física (article, 2023-09-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structural, mechanical, electronic, thermal, and optical properties of the inverse-Heusler compounds X2RuPb(X = La, Sc): A first-principles investigation Topological insulators are novel quantum material states with insulating bulk band gaps and topologically protected metallic surface states that have been extensively studied owing to their intriguing properties for spintronic and quantum-computing applications. The structural, mechanical, electronic, thermal, and optical properties of inverse Heusler compounds La2RuPb and, Sc2 RuPb in two Hg2CuTi, Cu2 MnAltype structures were calculated using the full potential linear muffin-tin orbital simulation methodology as implemented in the computer code,which is based on density functional theory.We employed the local-density approximation for the exchange and correlation potential (XC) terms. Consequently, the optical characteristics of La2 RuPb, Sc2 RuPb and elastic constants Cij and their corresponding elastic moduli were computed for the first time. According to our structural calculations, La2 RuPb is more stable in its Hg2 CuTi-type structure than Sc2 RuPb in its Cu2 MnAl-type structure. However, the mechanical characteristics demonstrate their stability in the final stages of elastic deformation. Materials science ; Density functional theory ; Inverse ; Bulk modulus ; Spintronics ; Condensed matter physics ; Density of states ; Electronic structure ; Band gap ; Elastic modulus ; Deformation (meteorology) ; Heusler compound ; Quantum ; Electronic band structure ; Physics ; Quantum mechanics ; Composite material ; Ferromagnetism ; Geometry Heusler alloys: electronic and magnetic properties ; Topological Materials and Phenomena ; 2D Materials and Applications
Authors: Jiaming Gao | Haiwei Fu | Chen Liu | Yifan Zhu | Xiuqing Fu
Source: Metals (article, 2023-07-09)
Field: Chemistry — Electrochemistry

Ni-Fe Alloy Coatings Prepared via Jet Electrodeposition for the Optimization of the Electrochemical Detection Performance of Laser-Induced Graphene for Pb(II) Heavy metal pollution in water, particularly Pb ion pollution, has seriously threatened human life and health. Therefore, the manufacture of efficient and sensitive heavy metal ion detection materials is essential. The objective of this study was to improve the electrochemical detection performance of laser-induced graphene (LIG) for Pb(II). Considering the excellent ion affinity and high activity of transition metals, Ni-Fe alloy coatings were prepared on the surface of LIG through jet electrodeposition. The prepared LIG and Ni-Fe/LIG were qualitatively analyzed through Raman spectrometry, X-ray diffraction analysis, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. The surface micromorphologies, charge transfer capabilities, and electrochemically active surface areas of LIG and Ni-Fe/LIG were characterized. The detection range and limit of detection (LOD) of Pb(II) for LIG and Ni-Fe /LIG as electrochemical sensors were analyzed. Results showed that compared with LIG, Ni-Fe/LIG had more surface active sites, a higher charge transfer capability, and a larger electrochemically active surface area that reached 0.828 cm2. Ni-Fe/LIG had a detection range of 20–1200 µg/L and an LOD of as low as 0.771 µg/L. Ni-Fe/LIG demonstrated a better electrochemical detection performance for Pb(II) than LIG when used as an electrochemical sensor. Materials science ; Detection limit ; Electrochemistry ; Graphene ; Scanning electron microscope ; Raman spectroscopy ; Analytical Chemistry (journal) ; Alloy ; Nuclear chemistry ; Nanotechnology ; Metallurgy ; Chemistry ; Electrode ; Composite material ; Physical chemistry ; Chromatography ; Optics Electrochemical Analysis and Applications ; Gas Sensing Nanomaterials and Sensors ; Mercury impact and mitigation studies
Authors: Din Bandhu | Med. Khadir | Abhishek Kaushik | Shekhar Sharma | Hanaa Addai Ali | Alok Pal Jain
Source: E3S Web of Conferences (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

RETRACTED: Innovative Approaches to Thermal Management in Next-Generation Electronics The Publisher has been made aware of ethical breaches affecting this proceeding published in E3S Web of Conferences, Volume 430 (2023) . These instances involve a specific author, K.K. Saxena who used citation manipulation and inappropriate references in 47 articles, for a total of 310 citations. We are extremely concerned by such malpractice which considerably impacts the image of our title and our Publisher’s reputation. See our publishing ethics policies . The Guest Editor of the proceedings volume endorsed the Publisher's decision to retract these articles. Web of Conferences is extremely grateful to the whistleblower for bringing this case to our attention. See the retraction notice E3S Web of Conferences 430 , 00002 (2023), https://doi.org/10.1051/e3sconf/202443000002 Electronics ; Variety (cybernetics) ; Efficient energy use ; Thermoelectric materials ; Restructuring ; Sustainability ; Thermal conduction ; Thermal energy storage ; Computer science ; Mechanical engineering ; Thermal management of electronic devices and systems ; Energy transformation ; Engineering physics ; Thermal conductivity ; Nanotechnology ; Process engineering ; Materials science ; Engineering ; Business ; Electrical engineering ; Physics Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Graphene research and applications
Authors: Nari Talaty | Robert W. Johnson | James W. Sawicki | Omprakash Nacham | Stevan W. Djurić
Source: ACS Medicinal Chemistry Letters (review, 2023-05-30)
Field: Chemistry — Spectroscopy

Recent Developments in Mass Spectrometry to Support Next-Generation Synthesis and Screening The complexity of new therapeutics continues to increase and the timeline for the discovery of these therapeutics continues to shrink. This creates demand for new analytical techniques to facilitate quicker discovery and development of novel drugs. Mass spectrometry is one of the most prolific analytical techniques that has been applied across the entire drug discovery pipeline. New mass spectrometers and the associated methods for sampling have been introduced at a rate that keeps pace with new chemistries, therapeutic types, and screening practices used by modern drug hunters. This microperspective covers application and implementation of new mass spectrometry workflows that enable current and future efforts in screening and synthesis for drug discovery. Timeline ; Drug discovery ; Computer science ; Pace ; Workflow ; Data science ; Pipeline (software) ; Mass spectrometry ; Chemistry ; Chromatography ; Database ; Mathematics Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies
Authors: Tommy Georgios Zavalis | Mats Ström | Dan Persson | Erik Wendel | Johan Ahlström | Karin Törne | Claes Taxén | Bo Rendahl | Joakim Voltaire | Katarina Eriksson | Dominique Thierry | Johan Tidblad
Source: Materials (article, 2023-01-18)
Field: Materials Science — Metals and Alloys

Mechanistic Model with Empirical Pitting Onset Approach for Detailed and Efficient Virtual Analysis of Atmospheric Bimetallic Corrosion A mechanistic model of atmospheric bimetallic corrosion with a simplified empirical approach to the onset of localized corrosion attacks is presented. The model was built for a typical bimetallic sample containing aluminum alloy 1050 and stainless steel 316L sheets. A strategy was developed that allowed the model to be calibrated against the measured galvanic current, geometrical corrosion attack properties, and corrosion products. The pitting-onset simplification sets all pits to be formed at a position near the nobler metal and treated all pits as being of the same shape and size. The position was based on the location of the highest pitting events and the pit attributes on an average of the deepest pits. For 5 h exposure at controlled RH (85%, 91%, and 97%) and salt load (86 μg NaCl/cm<sup>2</sup>), the model was shown to be promising: both for analysis of local bimetallic corrosion chemistry, such as pH and corrosion products, and for efficient assessment of pitting damage by computing a single largest pit depth. Parametric studies indicated that the pitting-onset approximation deviated the most at the beginning of exposure and when RH was below 91%. Bimetallic strip ; Pitting corrosion ; Corrosion ; Materials science ; Metallurgy ; Galvanic cell ; Alloy ; Galvanic corrosion ; Aluminium ; Metal Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability
Authors: Sayani Bhattacharyya | Archana Manjunath
Source: Pharmaceutical Sciences Asia (article, 2023-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Pharmaceutical cocrystal-a deft technique for solubility enhancement Solubility enhancement of active pharmaceutical ingredients is a challenging field in the pharmaceutical industry.Several methods and excipients are employed in the solubility improvement process of poorly soluble drugs.Crystal engineering is one of the novel strategies to alter the physicochemical properties of the molecule without causing significant changes in its structural integrity.Cocrystals are single-phase or homogeneous crystalline structures composed of two or more compounds bound noncovalently with the active pharmaceutical ingredient in a definite stoichiometric ratio.The cocrystallization technique is effective not only in improving the problems associated with solubility, and bioavailability, in addition, it enhances permeability, stability, hygroscopicity, flowability, and processability of the materials.This review represents the concept, characterization, and application of cocrystals in a systematic way.The review focuses on the requisite and mechanism of cocrystal formation, different preparation methods of cocrystals, and stages of screening.The growing interest in this technique has led the regulatory bodies to implement the guidelines, hence, a brief on regulatory perspectives is discussed here.The cocrystallization method establishes its potential in the pharmaceutical field through an increasing number of patents and market approvals. Cocrystal ; Solubility ; Materials science ; Chemistry ; Physical chemistry ; Organic chemistry Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Energetic Materials and Combustion
Authors: Hongguang Zhang | Wenya Yang | Qiling Luo | Wu-Jian Long
Source: Materials (article, 2023-11-02)
Field: Materials Science — Materials Chemistry

Mechanical Properties and Hydration Degree of Magnesium Potassium Phosphate Cement Modified by Sintered Silt Ash The effective utilization rate of river-dredged silt was extremely low, and common disposal methods such as dumping it into the ocean have already threatened the ecological environment. To demonstrate that dredged silt can be used as a mineral admixture to modify magnesium potassium phosphate cement (MKPC), the mechanical properties and hydration degree of sintered silt ash (SSA)-blended MKPC in the early stage of hydration were studied systematically in this paper, with MKPC as the reference group. The mechanical experiment results showed that in the process of increasing the SSA content to 25%, the compressive strength first increased and then decreased. Among the samples, the compressive strength of cement aged by 1d and 3d with 15% content was the highest, which increased by 11.5% and 17.2%, respectively, compared with the reference group. The setting time experiment found that with the increase in SSA content, the hydration reaction rate of MKPC slowed down significantly. Its effect of delaying hydration was most obvious when the SSA content was 10-15%. The X-ray diffraction pattern showed that there was no large amount of new crystalline substances formed in the hydration product. The results obtained by scanning electron microscopy show that the microstructure tended to be denser and the hydration products tended to be plump when the SSA content was in the range of 0-15%. The non-contact electrical resistivity experiment showed that the addition of SSA delayed the early hydration of MKPC. Combined with the above experiment results, it was found that when the content of SSA was less than 15%, it not only delayed the early hydration of MKPC, but also deepened its hydration degree. Materials science ; Compressive strength ; Cement ; Silt ; Magnesium ; Hydration reaction ; Potassium ; Microstructure ; Metallurgy ; Potassium phosphate ; Composite material ; Mineralogy ; Chemical engineering ; Chemistry ; Geology ; Organic chemistry Magnesium Oxide Properties and Applications
Authors: Dauren B. Kadyrzhanov | Malik E. Kaliyekperov | Medet T. Idinov | Аrtem L. Kozlovskiy
Source: Materials (article, 2023-11-20)
Field: Materials Science — Materials Chemistry

Study of the Structural, Morphological, Strength and Shielding Properties of CuBi2O4 Films Obtained by Electrochemical Synthesis In this research, the formation processes of CuBi<sub>2</sub>O<sub>4</sub> films were examined using atomic force microscopy, energy dispersive analysis and X-ray diffraction analysis methods. The films were synthesized through electrochemical deposition from sulfuric acid solutions at a potential difference of 3.5 V. The duration of film growth was set to between 10 and 90 min to assess the possibility of controlled film growth and preserve the stability of their structural properties during growth over an extended period. An analysis of the data obtained by X-ray diffraction revealed that the resulting film samples are highly ordered structures with a tetragonal CuBi<sub>2</sub>O<sub>4</sub> phase. The results of the connection between the thickness of CuBi<sub>2</sub>O<sub>4</sub> films and strength properties depending on the time of film deposition were obtained. The results of the shielding efficiency of low-energy γ-quanta using CuBi<sub>2</sub>O<sub>4</sub> films were obtained. Materials science ; Tetragonal crystal system ; Electromagnetic shielding ; Diffraction ; Electrochemistry ; Deposition (geology) ; Sulfuric acid ; Shielding effect ; Phase (matter) ; Composite material ; Metallurgy ; Electrode ; Optics ; Chemistry ; Physical chemistry Radiation Shielding Materials Analysis ; Nuclear materials and radiation effects ; X-ray Diffraction in Crystallography