jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chaoyu Liang | Chao Yang | Jiatang Wang | Peijian Lin | Xinke Li | Xuyang Wu | Jinliang Yuan
Source: Energies (article, 2020-08-10)
Field: Materials Science — Materials Chemistry

Sintering Process and Effects on LST and LST-GDC Particles Simulated by Molecular Dynamics Modeling Method During development of substitute anode materials suitable for solid oxide fuel cell (SOFC), understanding of sintering mechanisms and effects is significant for synthesized porous structures and performance. A molecular dynamics (MD) model is developed and applied in this study for the SOFC anode sintered materials to reveal the sintering condition effects. It is predicted that, for the case of two nanoparticles of electron-conducting La-doped SrTiO3 (LST), the higher the sintering temperature, the faster the aggregation of nanoparticles and the higher the sintering degree. An increase in the nanoparticle size could delay the sintering, process but does not affect the final sintering degree. The MD model is further applied for the case of the multi-nanoparticles containing LST and ion-conducting electrolyte materials of gadolinium-doped ceria (GDC), i.e., the LST-GDC particles. The sintering conditions and effects on the LST-GDC particles are evaluated, in terms of the mean square displacement (MSD) and various structural parameters. Two important thermal properties are also calculated that agree well with the experimental values. The findings obtained from this study are useful to identify the optimized sintering parameters for development of the SOFC electrode materials. Sintering ; Materials science ; Anode ; Electrolyte ; Nanoparticle ; Solid oxide fuel cell ; Chemical engineering ; Porosity ; Composite material ; Electrode ; Nanotechnology ; Chemistry ; Physical chemistry Advancements in Solid Oxide Fuel Cells ; Catalysis and Oxidation Reactions ; Electronic and Structural Properties of Oxides
Authors: C. Richard A. Catlow | Peter P. Wells | Diego Gianolio
Source: Physical Chemistry Chemical Physics (article, 2020-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Synchrotron radiation techniques in catalytic science This themed issue includes a collection of articles on Synchrotron Radiation Techniques in Catalytic Science. Synchrotron radiation ; Catalysis ; Synchrotron ; Materials science ; Nanotechnology ; Physics ; Engineering physics ; Chemistry ; Optics ; Organic chemistry Electron and X-Ray Spectroscopy Techniques ; Iron oxide chemistry and applications ; Advanced Electron Microscopy Techniques and Applications
Authors: А. В. Максименко
Source: Cardiology and Cardiovascular Research (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

Theoretical Research of Interactions Between Glycosidases and Glycosaminoglycan Ligands with Molecular Docking and Molecular Dynamics Methods Computational methods have proved to be sometimes a single tool available for investigation of glycosaminoglycan-protein interactions. A two-stage process including molecular docking with its subsequent detalization using the methods of molecular dynamics is a prospective approach to theoretical modeling of protein-glycosaminoglycan complexes. This review deals with specific features of protein-glycosaminoglycan interactions studied by computational methods, docking and scoring function algorithms, and the use of molecular dynamics results with short-time (ps and ns) changes for processes developing within much longer time scales (ranging over several orders of magnitude). The data obtained with help of computational methods contribute the disclosure of biological interaction mechanism, elaboration of enzyme activity control and grounding of rational recommendations for novel therapeutic means development of high-molecular sort. The results of molecular docking of heparanase, chondroitinlyase ABC, chondroitinase B, and hyaluronidase were shown. The approach to productive design of molecules of compounds (regulating enzyme activity for novel drug derivative obtaining) is representative. The investigations of such kind are directed on ascertainment of action mechanism of these agents in biosystems for production of high efficacy of drug preparations of enzyme nature. It is shown that the molecular dynamics method provides modeling of all degrees of freedom in a protein-ligand complex and draws special attention to protein structure flexibility as a considerable challenge in the development of molecular docking. Computational data are reviewed in the aspect of complex formation between proteins and glycosaminoglycan ligands. Molecular dynamics ; Glycosaminoglycan ; Docking (animal) ; Chemistry ; Computational biology ; Computational chemistry ; Biochemistry ; Biology ; Medicine Carbohydrate Chemistry and Synthesis ; Advanced Scientific Research Methods
Authors: Yuhao Peng | Zhiyong Sun | Yaoming Wang | Shuaiwei Dong | Chunxia Lv | Ting Wang | Shuangxi Yan | Qiuling Zhang
Source: Thermal Science (article, 2020-01-01)
Field: Chemistry — Analytical Chemistry

Extracts of Quercus dentata leaf Along with the development of our economic society and the growing demand for wood, the value of the use of Quercus dentata Thunb has also increased year by year. However, the traditional trees used are resources that are cut down, and development primarily uses only the branches, while ignoring the value in using the rest of the trees. Thiscauses a waste of resources. In response, this study uses benzene, an alcohol found in Quercus dentata Thunb leaf extract. Fourier transform infrared spectroscopy (FT-IR) and gas chromatography-mass spectrometry (GC-MS) were used for catalytic cracking products, and the efficient extraction of pyrolysis products were studied. Analysis shows that Quercus dentata Thunb leaf extract species contain a variety of biological active ingredients; and the ingredients in pharmaceutical and chemical production have very high value. For example, the Quercus dentata Thunb leaf of benzyl alcohol extract, Lupeol, has significant anti-cancer, anti-oxidation, and anti-inflammatory effects. The analysis of the chemical composition of the Quercus dentata Thunb leaf provides a new theoretical basis. Lupeol ; Chemistry ; Botany ; Biology ; Organic chemistry Petroleum Processing and Analysis ; Biological Stains and Phytochemicals
Authors: Farel Ahadyatulakbar Aditama | Lalu Zulfikri | Laili Mardiana | Tri Mulyaningsih | Nurul Qomariyah | Rahadi Wirawan
Source: Research in Agricultural Engineering (article, 2020-09-28)
Field: Chemistry — Organic Chemistry

Electronic nose sensor development using ANN backpropagation for Lombok Agarwood classification The aim of the present study is the development of an electronic nose system prototype for the classification of Gyrinops versteegii agarwood. The prototype consists of three gas sensors, i.e., TGS822, TGS2620, and TGS2610. The data acquisition and quality classification of the nose system are controlled by the Artificial Neural Network backpropagation algorithm in the Arduino Mega2650 microcontroller module. The testing result shows that an electronic nose can distinguish the quality of Gyrinops versteegii agarwood. The good-quality agarwood has an output of [1 -1], while the poor-quality agarwood has an output of [-1 1]. Agarwood ; Backpropagation ; Electronic nose ; Microcontroller ; Artificial neural network ; Arduino ; Engineering ; Artificial intelligence ; Computer science ; Embedded system ; Medicine Wood and Agarwood Research ; Identification and Quantification in Food ; Cultural Heritage Materials Analysis
Authors: Anastasia Yakusheva | Dmitry S. Muratov | Dmitry Arkhipov | Gopalu Karunakaran | Sergei A. Eremin | Денис Кузнецов
Source: Processes (article, 2020-11-29)
Field: Materials Science — Materials Chemistry

Water-Soluble Carbon Quantum Dots Modified by Amino Groups for Polarization Fluorescence Detection of Copper (II) Ion in Aqueous Media Industrialization is serious for changing the environment and natural water composition, especially near cities and manufacturing areas. Logically, the new ultrasensitive technology for precise control of the quality and quantity of water sources is needed. Herein, an innovative method of polarization fluorescence analysis (FPA) was developed to measure the concentration of heavy metals in water. The approach was successfully applied for precise tests with reduced analysis time and increased measurement efficiency among laboratory methods. Based on this work, the investigations established the new type of carbon quantum dots (CQDs) with controllable fluorescence properties and functionalized amino—groups, which is appropriate for FPA. The parameters of one and two-step microwave synthesis routes are adjusted wavelength and fluorescence intensity of CQDs. Finally, under optimized conditions, the FPA is showed the detection of copper (2+) cations in water samples below European Union standard (2 mg/L). Moreover, in comparison with fluorescence quenching, polarization fluorescence is proved as a convenient, simple, and rapid test method for effective water safety analysis. Fluorescence ; Copper ; Aqueous solution ; Polarization (electrochemistry) ; Carbon quantum dots ; Microwave ; Tap water ; Analytical Chemistry (journal) ; Ion ; Quenching (fluorescence) ; European union ; Materials science ; Chemistry ; Quantum dot ; Inorganic chemistry ; Nanotechnology ; Environmental chemistry ; Environmental science ; Environmental engineering ; Optics ; Computer science ; Metallurgy ; Physical chemistry ; Physics ; Organic chemistry Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Qi Zhang | Abhishek Khetan | Süleyman Er
Source: ChemRxiv (preprint, 2020-08-31)
Field: Materials Science — Materials Chemistry

Comparison of Computational Chemistry Methods for the Discovery of Quinone-Based Electroactive Compounds for Energy Storage High-throughput computational screening (HTCS) is an approach that can enable rational and time-efficient discovery of electroactive compounds. The effectiveness of HTCS is dependent on the accuracy and speed at which the performance descriptors can be estimated for possibly millions of candidate compounds. Here, a systematic evaluation of computational methods, including force field (FF), semi-empirical quantum mechanics (SEQM), density functional based tight binding (DFTB), and density functional theory (DFT), is performed on the basis of their accuracy in predicting the redox potentials of redox-active organic compounds. Geometry optimizations at lower level theories followed by single point energy (SPE) DFT calculations including an implicit solvation model are found to offer equipollent accuracy as the higher level DFT methods, albeit at significantly lower computational costs. Effects of implicit solvation on molecular geometries and SPEs, and their overall effects on the prediction accuracy of redox potentials are analyzed in view of computational cost versus prediction accuracy, which outlines the best choice of methods corresponding to a desired level of accuracy. The modular computational approach presented here is expected to be applicable for accelerating virtual studies on functional quinones and the respective discovery of candidate compounds for energy storage. Density functional theory ; Solvation ; Implicit solvation ; Chemistry ; Computational chemistry ; Virtual screening ; Modular design ; Ab initio ; Force field (fiction) ; Computer science ; Computational complexity theory ; Molecule ; Algorithm ; Molecular dynamics ; Artificial intelligence Machine Learning in Materials Science ; Molecular Junctions and Nanostructures ; Free Radicals and Antioxidants
Authors: Yucheng Sun | Wenqing Ouyang | Zhongyuan Liu | Ning Ni | Yann Savoye | Peng Song | Ligang Liu
Source: IEEE Transactions on Visualization and Computer Graphics (article, 2020-11-23)
Field: Materials Science — Polymers and Plastics

Computational Design of Self-Actuated Deformable Solids via Shape Memory Material The emerging 4D printing techniques open new horizons for fabricating self-actuated deformable objects by combing strength of 3D printing and stimuli-responsive shape memory materials. This article focuses on designing self-actuated deformable solids for 4D printing such that a solid can be programmed into a temporary shape and later recovers to its original shape after heating. To avoid a high material cost, we choose a dual-material strategy that mixes an expensive thermo-responsive shape memory polymer (SMP) material with a common elastic material, which however leads to undesired deformation at the shape programming stage. We model this shape programming process as two elastic models with different parameters linked by a median shape based on customizing a constitutive model of thermo-responsive SMPs. Taking this material modeling as a foundation, we formulate our design problem as a nonconvex optimization to find the distribution of SMP materials over the whole object as well as the median shape, and develop an efficient and parallelizable method to solve it. We show that our proposed approach is able to design self-actuated deformable objects that cannot be achieved by state of the art approaches, and demonstrate their usefulness with three example applications. Computer science ; Shape-memory polymer ; Shape-memory alloy ; Actuator ; Morphing ; Process (computing) ; 3D printing ; Mechanical engineering ; Materials science ; Artificial intelligence ; Composite material ; Programming language Polymer composites and self-healing ; Advanced Materials and Mechanics ; Innovations in Concrete and Construction Materials
Authors: Rashmi Dehariya | Jagriti Chandrakar | Satish Dubey | Kundan Ojha | Ashwini Kumar Dixit
Source: Current Botany (article, 2020-05-19)
Field: Chemistry — Analytical Chemistry

Scavenging and metal chelating potential of Carthamus tinctorius L. extracts Carthamus tinctorius leaves were extracted with methanol and distilled water. The extracts were evaluated for their potential free radical scavenging capacity using four different in vitro methods (DPPH, metal chelation, radical removal and hydrogen peroxide scavenging methods). The total phenolic content obtained for aqueous (112. 2±1.708 GAE mg/g) and for methanolic extract (89.66±2.00 GAE mg/g). In DPPH, IC50 values was found to be 176.66±2.08 and 278.33±1.52 and 310.33±1.52 for the ascorbic acid, aqueous and methanolic extract respectively. In superoxide radical scavenging IC50 values are 381.27±1.43, 544.42±2 and 606.78±3.02 µg/ml for the ascorbic acid, aqueous and methanolic extract respectively. In the metal chelating activity, IC50 values are 385.94±3.00, 337±1 and 487±0.984 µg/ml for the EDTA, aqueous extract and methanolic extract respectively. In hydrogen peroxide scavenging, IC50 values were 261±1, 278±3.52 and 370±1 µg/ml for the ascorbic acid, aqueous extract and methanolic leaf extract of Carthamus tinctorius respectively. The correlation suggests that phenolic compounds are responsible for the antioxidant activities of leaves. Chemistry ; Ascorbic acid ; Carthamus ; DPPH ; Chelation ; Hydrogen peroxide ; Nuclear chemistry ; Distilled water ; Aqueous solution ; Antioxidant ; Scavenging ; Chromatography ; Organic chemistry ; Traditional medicine ; Food science Heavy Metals in Plants ; Bee Products Chemical Analysis
Authors: Yuliia Matiichuk | В. В. Огурцов | Yu. V. Ostapiuk | Taras Chaban | V. S. Matiychuk | P Brenner | T Krakauer | P Pirlamarla | R Bond | S Bacchi | P Palumbo | A Sponta | M Coppolino | G Idakwo | J Luttrell | M Chen | H Hong | H Zhou | P Gong | C Zhang | N Pokhodylo | V Matiychuk | T Chaban | V Ogurtsov | I Chaban | I Demchuk | I Nektegayev | N Obushak | A Mahlovanyy | N Sukhodolska | S Harkov | O Klenina | B Zimenkovsky | I Myrko | Y Teslenko | M Obushak | O Tymoshuk | L Oleksiv | L Khvalbota | I Patsay | Y Ostapiuk | D Frolov | R Vasylyschyn | M Leluykh | P Rydchuk | M Lelyukh | Thiazolo | O Shyyka | N Finiuk | R Stoika | Z Chaban | I Drapak | I Golos | L Lozynska
Source: Biointerface Research in Applied Chemistry (article, 2020-04-18)
Field: Chemistry — Organic Chemistry

Synthesis, anti-inflammatory activityand molecular docking of 2-methyl-3-furamides In an effort to develop novel anti-inflammatory agents, a series of novel 2-methyl-3-furamides were synthesized and modified.The structures of the obtained compounds were confirmed by 1H NMR spectroscopy and elemental analysis.The synthesized compounds were preselected via molecular docking to be tested for their anti-inflammatory activity. Researched substances impact effect on the inflammation exudative phase course was studied on the basis of white rats paws inflammatory edema carrageenan model. Anti-inflammatory activity researches have shown that synthesized compounds have possessed expressed anti-inflammatory properties, and some of them, in terms of activity, approach or exceed the comparison drug Ibuprofen. Anti-inflammatory ; Ibuprofen ; Chemistry ; Carrageenan ; Docking (animal) ; Drug ; Inflammation ; Proton NMR ; Combinatorial chemistry ; Pharmacology ; Stereochemistry ; Biochemistry ; Medicine ; Immunology Synthesis and biological activity
Authors: Fernanda Maria Guedes Ramalho | Geila Santos Carvalho | Paulo Ricardo Gherardi Hein | Alfredo Napoli | Robert Wojcieszak | Luiz Roberto Guimarães Guilherme
Source: Energy & Fuels (article, 2020-07-21)
Field: Chemistry — Organic Chemistry

Artificial Neural Networks To Distinguish Charcoal from <i>Eucalyptus</i> and Native Forests Based on Their Mineral Components Charcoal is produced through the pyrolysis of wood. It is used as the main domestic energy source in many tropical countries from Africa and Asia, and it is used as a reductor product in the steel industry in Brazil. However, the indiscriminant use of wood from native forests is detrimental to sustainability. The development of rapid and efficient methodologies for distinguishing charcoal produced from native forest or Eucalyptus plantations, as found partially in Brazil, is essential to curb illegal charcoal transport and trade. The aim of this study was to distinguish charcoals from native or Eucalyptus woods by using artificial neural networks (ANNs) based on their mineral composition. Specimens from Brazilian native woods (Apuleia sp., Cedrela sp., Aspidosperma sp., Jacaranda sp., Peltogyne sp., Dipteryx sp., and Gochnatia sp.) and from Eucalyptus sp. hybrid woods of commercial forest plantations were pyrolyzed at temperatures from 300 °C to 700 °C in order to simulate the actual pyrolysis conditions and species widely used illegally in southeastern Brazil. Charcoals composition and proportion of mineral elements were determined by X-ray fluorescence. The ANNs were trained based on the elemental composition of the charcoal specimens to classify the species and origin of the charcoals (i.e., native forest or Eucalyptus). The ANNs based on mineral element content yielded high percentage of correct classification for charcoal specimens by species (72% accuracy) or origin (97% accuracy) from an independent validation sample set. Charcoal ; Eucalyptus ; Pyrolysis ; Environmental science ; Pulp and paper industry ; Forestry ; Botany ; Agroforestry ; Chemistry ; Geography ; Biology ; Engineering Wood and Agarwood Research ; Cultural Heritage Materials Analysis
Authors: David L. McDowell
Source: JOM (article, 2020-10-26)
Field: Materials Science — Materials Chemistry

Gaps and Barriers to Successful Integration and Adoption of Practical Materials Informatics Tools and Workflows Workflow ; Workforce ; Materials informatics ; Informatics ; Data science ; Process (computing) ; Computer science ; Engineering ; Management science ; Knowledge management ; Engineering management ; Engineering ethics ; Engineering informatics ; Political science ; Health informatics Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Electron and X-Ray Spectroscopy Techniques
Authors: Atikur Rahman | Tasmina Ferdous Susmi | Farzana Yasmin | Md. Ekramul Karim | Mohammad Uzzal Hossain
Source: SN Applied Sciences (article, 2020-10-10)
Field: Materials Science — Biomaterials

Functional annotation of an ecologically important protein from Chloroflexus aurantiacus involved in polyhydroxyalkanoates (PHA) biosynthetic pathway Polyhydroxyalkanoates ; Biology ; Computational biology ; Biochemistry ; Chemistry ; Bacteria ; Genetics biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Biopolymer Synthesis and Applications
Authors: Antoine Dowek | Laetitia Minh Maï Lê | Tom Rohmer | François‐Xavier Legrand | Hynd Remita | Isabelle Lampre | Ali Tfayli | Marc Lavielle | Éric Caudron
Source: Talanta (article, 2020-04-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A mathematical approach to deal with nanoparticle polydispersity in surface enhanced Raman spectroscopy to quantify antineoplastic agents Dispersity ; Context (archaeology) ; Raman spectroscopy ; Surface-enhanced Raman spectroscopy ; Nanoparticle ; Chemistry ; Reproducibility ; Nanotechnology ; Analytical Chemistry (journal) ; Chromatography ; Materials science ; Raman scattering ; Optics ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Graciella Mae L Adier | Charlene A Reyes | Edwin R. Arboleda
Source: Jurnal Teknologi dan Sistem Komputer (article, 2020-05-28)
Field: Chemistry — Analytical Chemistry

Discrimination of civet coffee using visible spectroscopy Civet coffee is considered as highly marketable and rare. This specialty coffee has a special flavor and higher price relative to regular coffee, and it is restricted in supply. Establishing a straightforward and efficient approach to distinguish Civet coffee for quality; likewise, consumer protection is fundamental. This study utilized visible spectroscopy as a non-destructive and quick technique to obtain the absorbance, ranging from 450 nm to 650 nm, of the civet coffee and non-civet coffee samples. Overall, 160 samples were analyzed, and the total spectra accumulated was 960. The data gathered from the first 120 samples were fed to the classification learner application and were used as a training data set. The remaining samples were used for testing the classification algorithm. The study shows that civet coffee bean samples have lower absorbance values in visible spectra than non-civet coffee bean samples. The process yields 96.7 % to 100 % classification scores for quadratic discriminant analysis and logistic regression. Among the two classification algorithms, logistic regression generated the fastest training time of 14.050 seconds. The application of visible spectroscopy combined with data mining algorithms is effective in discriminating civet coffee from non-civet coffee. Absorbance ; Mathematics ; Linear discriminant analysis ; Chemistry ; Artificial intelligence ; Statistics ; Computer science ; Chromatography Spectroscopy and Chemometric Analyses ; Food Supply Chain Traceability ; Advanced Chemical Sensor Technologies