jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zan Wang | Chaofei Gao | Zhongxian Chen | Wenjun Ren | Hubo Xie | Wei Wang
Source: IEEE Access (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

A Novel EFPI Sensor for Ultrasonic Testing of Partial-Discharge in High-Voltage Electrical Equipment A novel extrinsic Fabry–Perot interferometric (EFPI) ultrasonic sensor is developed that can detect ultrasonic signals of partial discharge (PD) in high-voltage electrical equipment under different temperature and pressure conditions. The unique structure of the novel sensor is able to balance the pressure difference between the two sides of the quartz diaphragm driven by the temperature and the density of the insulating medium, and the inner surface of the quartz diaphragm and the end face of the optical fiber in the sensor are coated, thus considerably improving the sensor sensitivity. Experiments are performed on the novel sensor at different temperatures and measurement distances, and the results verify the temperature, frequency, sensitivity and other types of detection performance, showing that the proposed sensor provides a novel means for detecting partial discharge of high-voltage electrical equipment. Partial discharge ; Ultrasonic sensor ; Materials science ; Diaphragm (acoustics) ; Voltage ; Sensitivity (control systems) ; Interferometry ; Acoustics ; Pressure sensor ; Temperature measurement ; High voltage ; Quartz ; Optical fiber ; Optoelectronics ; Optics ; Electrical engineering ; Electronic engineering ; Composite material ; Vibration High voltage insulation and dielectric phenomena ; Advanced Fiber Optic Sensors ; Power Transformer Diagnostics and Insulation
Authors: Merve Süslükaya | Hande Mumcu | Nevin Gül Karagüler | Erdem Yavuz
Source: ACS Applied Polymer Materials (article, 2021-04-30)
Field: Materials Science — Materials Chemistry

Hierarchically Porous High-Surface-Area Polymers with Interconnected Pores for Fast and Selective Albumin Adsorption Porous polymers carrying sulfonamide (SAM) groups with interconnected pores were prepared by high internal phase emulsion (HIPE) method. The resulting polymer named polyHIPE (PH) has the disadvantage of low surface area due to the large macropores. This disadvantage has been overcome through the hypercrosslinking reaction by introducing meso- and microporosities to the interconnected framework of hierarchically macroporous PH. The resulting hypercrosslinked polyHIPE (HCLPH) was successfully functionalized with chlorosulfonic acid and tris(hydroxymethyl)aminomethane (tris) in two consecutive steps to obtain a SAM-functionalized (SAM-f) polymer surface. It has been very well established that there is a selective interaction between the SAMs and human serum albumin (HSA). Here, we conduct an adsorption performance comparison study for a number of SAM-f-polymers, which differ from each other in the applied template strategy such as emulsion and suspension (PHs or beads) and/or the hypercrosslinking degree based on the reaction time of (0–5–15–60 min). SAM-f-15 min HCLPH with its unusual performance was found to achieve highly selective (compared to lysozyme and α-amylase) and very fast (80% of its uptake capacity in 2 min) adsorption of HSA. The polymer loaded with HSA can easily be regenerated by treating it with only tris buffer (pH 7) and was reused eight times without losing any significant adsorption capacity. The results of a comprehensive study of isotherms (Langmuir, Freundlich, Dubinin–Radushkevich) and kinetic (pseudo-first-order, pseudo-second-order, intraparticle diffusion) models as well as the thermodynamic analysis were presented for SAM-f-15 min HCLPH. The binding mechanism of HSA/SAM ligand complex was investigated by performing simplified molecular modeling via docking. Hydrophobic interactions and hydrogen bonding were found to be the major forces dominating the adsorption process. These results follow the outcome obtained from the thermodynamic analysis. The fast uptake, easy reuse protocol, and high affinity toward HSA make SAM-f-HCLPHs excellent materials for albumin adsorption. Adsorption ; Polymer ; Chemistry ; Langmuir ; Hydroxymethyl ; Freundlich equation ; Tris ; Chemical engineering ; Human serum albumin ; Diffusion ; Emulsion ; Chromatography ; Polymer chemistry ; Organic chemistry Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Polymer Surface Interaction Studies
Authors: Puneet Mishra | Ittai Herrmann
Source: Chemometrics and Intelligent Laboratory Systems (article, 2021-06-04)
Field: Chemistry — Analytical Chemistry

GAN meets chemometrics: Segmenting spectral images with pixel2pixel image translation with conditional generative adversarial networks In analytical chemistry, spectral imaging of complex analytical systems is commonly performed. A major task in spectral imaging analysis is to extract signals related to important analytes present in the imaged scene. Hence, the first task of spectral image analysis is to perform an image segmentation to extract the relevant signals to analyze. However, in the chemometric domain, the traditional image segmentation methods are limited either to threshold-based or pixel-wise classification, therefore, no approache uses the contextual information present in the imaging scene. This study presents for the first time a pixel2pixel (p2p) image translation using conditional generative adversarial networks (cGAN) for the segmentation of spectral images. The p2p cGAN trains two neural models simultaneously where one model (generator) learns to segment and the other model learns to detect if the segmentation performed by the generator model is correct. During the process of generation and detection, the model automatically learns to segment the spectral images accurately. As an application of the p2p cGAN, a case of segmenting visible and near-infrared spectral images of plants was presented. Furthermore, as a comparison, threshold-based and pixel-wise image classification based on partial least-square discriminant analysis were also presented. The results showed that the p2p cGAN based image translation performed the best segmentation task with an intersection over union score of 0.95 ​± ​0.04. The advanced new DL based image processing approaches can complement spectral image processing. Artificial intelligence ; Computer science ; Segmentation ; Pattern recognition (psychology) ; Computer vision ; Image segmentation ; Translation (biology) ; Pixel ; Image translation ; Image processing ; Image (mathematics) Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Cell Image Analysis Techniques
Authors: Eaman T. Karim | Miao He | A. Salhoumi | Leonid V. Zhigilei | P. K. Galenko
Source: Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2021-07-19)
Field: Materials Science — Materials Chemistry

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon The results of molecular dynamics (MD) simulations of the crystallization process in one-component materials and solid solution alloys reveal a complex temperature dependence of the velocity of the crystal-liquid interface featuring an increase up to a maximum at 10-30% undercooling below the equilibrium melting temperature followed by a gradual decrease of the velocity at deeper levels of undercooling. At the qualitative level, such non-monotonous behaviour of the crystallization front velocity is consistent with the diffusion-controlled crystallization process described by the Wilson-Frenkel model, where the almost linear increase of the interface velocity in the vicinity of melting temperature is defined by the growth of the thermodynamic driving force for the phase transformation, while the decrease in atomic mobility with further increase of the undercooling drives the velocity through the maximum and into a gradual decrease at lower temperatures. At the quantitative level, however, the diffusional model fails to describe the results of MD simulations in the whole range of temperatures with a single set of parameters for some of the model materials. The limited ability of the existing theoretical models to adequately describe the MD results is illustrated in the present work for two materials, chromium and silicon. It is also demonstrated that the MD results can be well described by the solution following from the hodograph equation, previously found from the kinetic phase-field model (kinetic PFM) in the sharp interface limit. The ability of the hodograph equation to describe the predictions of MD simulation in the whole range of temperatures is related to the introduction of slow (phase field) and fast (gradient flow) variables into the original kinetic PFM from which the hodograph equation is obtained. The slow phase-field variable is responsible for the description of data at small undercoolings and the fast gradient flow variable accounts for local non-equilibrium effects at high undercoolings. The introduction of these two types of variables makes the solution of the hodograph equation sufficiently flexible for a reliable description of all nonlinearities of the kinetic curves predicted in MD simulations of Cr and Si. This article is part of the theme issue 'Transport phenomena in complex systems (part 1)'. Supercooling ; Hodograph ; Crystallization ; Thermodynamics ; Materials science ; Molecular dynamics ; Silicon ; Diffusion ; Work (physics) ; Phase (matter) ; Kinetic energy ; Premelting ; Crystal (programming language) ; Mechanics ; Melting point ; Chemistry ; Physics ; Classical mechanics ; Metallurgy Solidification and crystal growth phenomena ; nanoparticles nucleation surface interactions ; Material Dynamics and Properties
Authors: Huy Truong Nguyen | Nhat Thao Vuong Bui | Wilfried G. Kanhounnon | Kim Long Vu‐Huynh | Tran‐Van‐Anh Nguyen | Hien Minh Nguyen | M. Le Huy | Michaël Badawi | Ut Dong Thach
Source: RSC Advances (article, 2021-01-01)
Field: Chemistry — Analytical Chemistry

Co-precipitation polymerization of dual functional monomers and polystyrene-<i>co</i>-divinylbenzene for ciprofloxacin imprinted polymer preparation Novel ciprofloxacin composite imprinted materials are synthesized by using co-precipitation polymerization of dual functional monomers (methacrylic acid and 2-vinylpyridine) and polystyrene-<i>co</i>-divinylbenzene. The intermolecular interactions between monomers and template are evaluated by molecular modeling analysis. The physicochemical properties of the obtained polymers are characterized using FT-IR, TGA, and SEM. Batch adsorption experiments are used to investigate adsorption properties (kinetic, pH, and isotherm). These polymers are employed to prepare the solid phase extraction cartridges, and their extraction performances are analyzed by the HPLC-UV method. DFT calculations indicate that hydrogen bonding and π-π stacking are the driving forces for the formation of selective rebinding sites. The obtained polymers exhibit excellent adsorption properties, including fast kinetics and high adsorption capacity (up to 10.28 mg g<sup>-1</sup>) with an imprinted factor of 2.55. The Scatchard analysis indicates the presence of specific high-affinity adsorption sites on the imprinted polymer. These absorbents are employed to extract CIP in river water with recoveries in the range of 65.97-119.26% and the relative standard deviation of 3.59-14.01%. Furthermore, the used cartridges could be reused at least eight times without decreasing their initial adsorption capacity. Divinylbenzene ; Polystyrene ; Precipitation polymerization ; Polymerization ; Polymer chemistry ; Polymer ; Monomer ; Molecularly imprinted polymer ; Chemical engineering ; Materials science ; Chemistry ; Copolymer ; Organic chemistry ; Radical polymerization ; Styrene ; Catalysis ; Selectivity Analytical chemistry methods development ; Radioactive element chemistry and processing ; Molecular Sensors and Ion Detection
Authors: Othman Hamed | Majdi Qaisi | I. Abu-Shqair | Авни Бериша | Omar Dagdag | Alaa Janem | Khalil Azzaoui | Rana Al-Kerm | Rola Al-Kerm | B. Hammouti
Source: BioResources (article, 2021-09-14)
Field: Materials Science — Biomaterials

Cellulose powder functionalized with phenyl biguanide: Synthesis, cross-linking, metal adsorption, and molecular docking A cellulose polymer functionalized with an amine chelating agent was designed and synthesized in a three-step process that involved oxidizing cellulose powder into dialdehyde cellulose, reacting cellulose dialdehyde with phenyl biguanide to create an imine linkage between the two reactants, and reducing the imine linkage to an amine. The cellulose amine polymer was cross-linked with glycerol digycidyl ether and evaluated as an adsorbent of toxic metal ions from wastewater. The adsorption efficiency of the cross-linked cellulose amine polymer toward Pb(II) and Cu(II) was evaluated as a function of the adsorbent dose, pH, time, temperature, and initial ion concentration. The cross-linked cellulose amine polymer showed an excellent efficiency toward over 15 metal ions present in a real sample of sewage. Thermodynamic analysis showed a spontaneous adsorption of metal ions on the polymer at room temperature. Monte Carlo and Molecular Dynamic simulations showed that the Cu(II) and Pb(II) ions adsorbed onto the cellulose amine polymer surface in a considerable amount, which agreed with the experimental and thermodynamic data. The negative free energy value confirmed the spontaneity of the adsorption process. As such, cross-linked cellulose amine polymers could be a promising alternative to current commercial adsorbents. Cellulose ; Adsorption ; Amine gas treating ; Polymer ; Materials science ; Metal ions in aqueous solution ; Polymer chemistry ; Inorganic chemistry ; Organic chemistry ; Chemistry ; Metal ; Chemical engineering Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Recycling and Waste Management Techniques
Authors: Albert Gyapong Aduhene | Hongliang Cui | Hongyi Yang | Chengwei Liu | Guangchao Sui | Changli Liu
Source: Frontiers in Bioengineering and Biotechnology (review, 2021-03-04)
Field: Materials Science — Biomaterials

Poly(3-hydroxypropionate): Biosynthesis Pathways and Malonyl-CoA Biosensor Material Properties Many single-use non-degradable plastics are a threat to life today, and several polyhydroxyalkanoates (PHAs) biopolymers have been developed in the bioplastic industry to place petrochemical-based plastics. One of such is the novel biomaterial poly(3-hydroxypropionate) [poly(3HP)] because of its biocompatibility, biodegradability, and high yield synthesis using engineered strains. To date, many bio-polymer-based functional composites have been developed to increase the value of raw microbial-biopolymers obtained from cheap sources. This review article broadly covers poly(3HP), a comprehensive summary of critical biosynthetic production pathways comparing the yields and titers achieved in different Microbial cell Factories. This article also provides extensive knowledge and highlights recent progress on biosensors' use to optimize poly(3HP) production, some bacteria host adopted for production, chemical and physical properties, life cycle assessment for poly(3HP) production using corn oil as carbon source, and some essential medical applications of poly(3HP). Bioplastic ; Polyhydroxyalkanoates ; Biomaterial ; Petrochemical ; Biocompatibility ; Raw material ; Biodegradation ; Biochemical engineering ; Materials science ; Nanotechnology ; Chemistry ; Bacteria ; Waste management ; Organic chemistry ; Biology ; Engineering biodegradable polymer synthesis and properties ; Microbial Metabolic Engineering and Bioproduction ; Microplastics and Plastic Pollution
Authors: Marina P. Chang | Winnie Huang | J. Danielle
Source: Journal of Polymer Science (article, 2021-09-30)
Field: Materials Science — Biomaterials

Monomer‐scale design of functional protein polymers using consensus repeat sequences Abstract Protein‐based polymers possess chemically defined sequences that can encode diverse properties and functions into a new class of biopolymeric materials. However, sequence variation that emerges from evolution can obscure the sequence–function relationships of naturally derived polymers. One strategy to clarify these relationships is to identify common sequences between proteins with similar functions. These conserved sequences often emerge from repeat proteins, and “consensus repeat sequences” provide a convenient platform for systematic investigations of biopolymer sequence–property relationships. In this review, we highlight recent approaches to engineer tunable polymeric materials using monomer‐scale design of consensus repeat proteins. We explore established and emerging protein‐based materials with mechanical resilience, thermodynamic phase behavior, chemical responsiveness, biomolecular transport, and hierarchical structure. Overall, recent advances in the monomer‐scale design of repetitive protein polymers present exciting fundamental and translational opportunities for polymer scientists and engineers. Sequence (biology) ; Protein design ; Consensus sequence ; Polymer ; Computational biology ; Protein engineering ; Monomer ; Function (biology) ; Computer science ; Nanotechnology ; Protein structure ; Chemistry ; Materials science ; Biology ; Peptide sequence ; Genetics ; Enzyme ; Biochemistry ; Gene biodegradable polymer synthesis and properties ; Polymer Surface Interaction Studies ; Silk-based biomaterials and applications
Authors: Allison Wustrow | Guanglong Huang | Matthew J. McDermott | Daniel O’Nolan | Chia-Hao Liu | Gia Thinh Tran | Brennan C. McBride | Shyam Dwaraknath | Karena W. Chapman | Simon J. L. Billinge | Kristin A. Persson | Katsuyo Thornton | James R. Neilson
Source: Chemistry of Materials (article, 2021-05-08)
Field: Materials Science — Materials Chemistry

Lowering Ternary Oxide Synthesis Temperatures by Solid-State Cometathesis Reactions Low-temperature synthesis routes are necessary for selectively synthesizing many metastable solid-state materials. Here, we identify a cooperative effect that starting materials have in lowering temperatures in solid-state metathesis reactions by studying the formation of yttrium manganese oxide. Previous studies have shown that YMnO3 can be synthesized by ternary metathesis with an alkali halide being produced as a secondary product. In this contribution, we show that by using alkaline earth metals instead of alkali metals, the polymorph selectivity of the reaction is changed, as orthorhombic YMnO3 forms at lower temperatures than the hexagonal polymorph. Reactions were studied using ex post facto synchrotron X-ray diffraction. These experiments reveal that reactions using alkaline earth manganese oxides as a starting material require high temperatures to progress. Reaction temperatures can be lowered from 700 to 550 °C while maintaining phase selectivity by reacting both MgMn2O4 and CaMn2O4 with YOCl in a cooperative “cometathesis” reaction. The nascent halide salts appear to improve the reaction kinetics. Since the onset temperature for YMnO3 formation falls 50 °C below the MgCl2–CaCl2 liquidus, the enhanced reactivity is consistent with the surface melting of a nasscent salt byproduct at the interfaces. Cometathesis routes have similar phase selectivity and temperature reduction in reactions that form TbMnO3, ErMnO3, and DyMnO3. Cometathesis lowers reaction temperatures while preserving the reaction selectivity of the end members, making it a valuable approach for synthesizing metastable targets. Selectivity ; Inorganic chemistry ; Chemistry ; Halide ; Alkaline earth metal ; Ternary operation ; Reactivity (psychology) ; Salt metathesis reaction ; Oxide ; Alkali metal ; Metathesis ; Materials science ; Catalysis ; Organic chemistry ; Polymerization Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Electronic and Structural Properties of Oxides
Authors: Yi Zhong | Rui Gao | Bingqing Li | Zhenliang Yang | Qiqi Huang | Zhiyi Wang | Limei Duan | Xuxu Liu | Mingfu Chu | Pengcheng Zhang | Bin Bai | Yun Wang | Liang Cheng | Biaojie Yan | Tong Liu | Rui Li
Source: Frontiers in Materials (article, 2021-04-06)
Field: Materials Science — Materials Chemistry

Preparation and Characterization of Large Grain UO2 for Accident Tolerant Fuel Large grain UO 2 is considered as an accident tolerant fuel with great application potential due to its competitive advantage of good fission gas retention. In this paper, the influence of preparation parameters such as sintering atmosphere, mixing process, powder pretreatment and grain growth additives on the grain size of UO 2 is systematically studied. The result shows that the factors mentioned above have different effects on the grain size of UO 2 . The grain growth of UO 2 pellet sintered in oxidizing atmosphere is better than those in reducing atmosphere. The wet mixing process has a significant advantage over the dry mixing process. In addition, the powder pretreatment has little effect on grain growth while the influence of additives plays the main role. Large grain UO 2 pellets with uniform grain size up to 150 μm are successfully prepared. Finally, the thermo-physical properties of the pellets are investigated. Pellets ; Grain growth ; Oxidizing agent ; Grain size ; Sintering ; Materials science ; Pellet ; Mixing (physics) ; Atmosphere (unit) ; Reducing atmosphere ; Uranium dioxide ; Chemical engineering ; Metallurgy ; Uranium ; Composite material ; Chemistry Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: Jiawei Hu | Vladimir Galvita | Hilde Poelman | Zhigang Wang | Guy Marin | Sibudjing Kawi
Source: Applied Catalysis B: Environmental (article, 2021-06-24)
Field: Materials Science — Materials Chemistry

Coupling CO2 utilization and NO reduction in chemical looping manner by surface carbon Carbon fibers ; Catalysis ; Methane ; Chemical engineering ; Carbon dioxide reforming ; Chemistry ; Selective catalytic reduction ; Greenhouse gas ; Oxide ; Carbon dioxide ; Nanotechnology ; Process engineering ; Materials science ; Syngas ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Mohammed Mahbubul Matin | Md. Naimul Islam | Aysha Siddika | Sreebash Chandra Bhattacharjee
Source: Journal of the Turkish Chemical Society Section A Chemistry (article, 2021-02-09)
Field: Chemistry — Organic Chemistry

Regioselective Synthesis of Some Rhamnopyranoside Esters for PASS Predication, and ADMET Studies Notable biological activities including brains protective activities have made carbohydrate esters as a topic of great interest over the past several decades. In this context, unimolecular treatment of methyl α-L-rhamnopyranoside (3) with dibutyltin oxide gave the corresponding 2,3-O-(dibutylstannylene) derivative which was then allowed to react with 3-chlorobenzoyl chloride. The reaction regioselectively furnished the 3-O-substitution product 4 in excellent yield. To get newer rhamnopyranoside esters chlorobenzoate 4 was further converted into four 2,4-di-O-substituted products 5-8 with other acylating agents using direct acylation technique. Moreover, thermodynamic properties indicated that these SEs possess better stability, suitable polar nature and higher binding affinity than the non-ester rhamnopyranoside 3. PASS (Prediction of Activity Spectra for Substances) predication showed that these SEs should be more potent against fungal pathogens than the bacterial organisms. With these encouraging results ADMET and drug-likeness properties of the SEs 4-8 are also discussed. Regioselectivity ; Chemistry ; Context (archaeology) ; Acylation ; Yield (engineering) ; Derivative (finance) ; Stereochemistry ; Combinatorial chemistry ; Biochemistry ; Biology ; Catalysis Carbohydrate Chemistry and Synthesis ; Microbial Natural Products and Biosynthesis ; Click Chemistry and Applications