jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Cuauhtémoc Núñez Valencia | Matthew Helmi Leth Larsen | William Bang Lomholdt | Pei Liu | Thomas W. Hansen | Jakob Schiøtz
Source: Microscopy and Microanalysis (article, 2021-07-30)
Field: Materials Science — Surfaces, Coatings and Films

Interaction of electron beam and gold nanoparticles An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the ‘Save PDF’ action button. Colloidal gold ; Cathode ray ; Action (physics) ; Nanoparticle ; Electron ; Beam (structure) ; Materials science ; Nanotechnology ; Engineering physics ; Physics ; Nuclear physics ; Optics ; Quantum mechanics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Quantum Dots Synthesis And Properties
Authors: Kevin Maik Jablonka | Luc Patiny | Berend Smit
Source:  (preprint, 2021-10-12)
Field: Chemistry — Physical and Theoretical Chemistry

Making molecules vibrate: Interactive web environment for the teaching of infrared spectroscopy Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique due to its ability to identify functional groups and its ease of use. Interestingly, it allows capturing electronic effects via their influence on the bond strength of "probes" such as the carbonyl group and also offers a wealth of examples for discussion on the theory of electronic transitions. For this reason, IR spectroscopy is typically taught both in theoretical classes and in applied structural analysis courses. In practice, there is rarely a link between those courses, and both suffer from the lack of exploratory learning, i.e., tools with which students can explore the interplay between symmetry and selection rules, as well as electronic effects and vibrational frequencies — with almost immediate feedback. In practice, this might lead to students that are well skilled in looking up vibrational frequencies in lookup tables but do not understand the links to electronic effects and reactivity. Here, we introduce a web app that leverages semi-empirical quantum mechanical (or force-field based) calculations, performed on a web service, in an interactive interface to provide an environment in which students can explore how slight changes to the structure manifest in changes of the spectrum. This approach avoids the time-consuming handling of potentially hazardous materials that might not be readily available and invites students to play with spectroscopy — to "see" and "test" electronic effects that are so commonplace in organic chemistry education. As a "side effect" our web app also provides a powerful aid for research scientists to investigate how different structural modifications, such as substitution, isomerism, or steric strain, would manifest in the infrared spectrum. Infrared spectroscopy ; Computer science ; Characterization (materials science) ; Chemistry ; World Wide Web ; Chemical physics ; Nanotechnology ; Materials science ; Organic chemistry Various Chemistry Research Topics
Authors: Е.И. Пласкеева | Д.А. Полянская | В.И. Трусов | Р.С. Ходжаев | G. V. CHERKAEV
Source: МОРСКИЕ ИНТЕЛЛЕКТУАЛЬНЫЕ ТЕХНОЛОГИИ (article, 2021-03-05)
Field: Materials Science — Materials Chemistry

Atmospheric resistance coating systems for shipboard yard Предметом исследования является фосфатирующий состав «НОТЕХ». Это цинкфосфатный водный материал с неорганическими ингибиторами коррозии анодного типа, которые эффективно подавляют развитие подпленочной коррозии под слоем грунта. Механизм действия и исследования эффективности подавления коррозии фосфатирующего состава «НОТЕХ» проводилась с отечественными лакокрасочными материалами типа грунта ЭФ-065 и эмали ЭП-1236. Цель работы – обоснование системы покрытия с химической подготовкой поверхности под окраску. Предложена универсальная атмосферостойкая система лакокрасочного покрытия повышенной надежности и долговечности для защиты береговых металлических сооружений, конструкций и оборудования судостроительной верфи. Впервые методами кондуктометрии, рН-метрии и измерения адгезии показана совместимость «НОТЕХ» с алкидным грунтом Pilot QD Primer компании JOTUN и соответствие требованиям стандартов ISO по содержанию остаточных водорастворимых веществ перед окраской. При этом дополнительная обработка поверхности «НОТЕХ» после абразивоструйной очистки до степени Sa2,5 не ухудшает адгезию покрытия, а также допустима нестандартная операция преобразования продуктов вторичной (вспышечной) коррозии после очистки абразивом без их удаления. The subject of the study is the phosphating composition «НОТЕХ». It is a zinc phosphate aqueous material with inorganic anode-type corrosion inhibitors that effectively suppress the development of sub-film corrosion under a layer of soil. The mechanism of action and research on the effectiveness of corrosion suppression of the phosphating compound «НОТЕХ» was carried out with domestic paints and varnishes such as soil ЭФ-065 and enamel ЭП-1236. The purpose of the work is to substantiate a coating system with chemical surface preparation for painting. A universal weather-resistant paint and varnish coating system of increased reliability and durability for the protection of coastal metal structures, structures and equipment of a shipyard is proposed. For the first time, conductometry, pH and adhesion measurements have demonstrated the compatibility of «НОТЕХ» with JOTUN's Pilot QD Primer alkyd soil and compliance with ISO standards for residual water-soluble substances before painting. Moreover, additional processing of the «НОТЕХ» surface after abrasive blast cleaning to the degree of Sa2.5 does not impair the adhesion of the coating, and a non-standard operation of converting secondary (flash) corrosion products after abrasive cleaning without removing them is also acceptable. Corrosion ; Varnish ; Coating ; Primer (cosmetics) ; Alkyd ; Materials science ; Abrasive ; Durability ; Metallurgy ; Epoxy ; Composite material ; Chemistry Corrosion Behavior and Inhibition ; Material Properties and Applications ; Material Properties and Failure Mechanisms
Authors: Naren Arley Mantilla Ramirez
Source: Universidad Industrial de Santander (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Identification of Sawn Wood own of the Santander Area by Using Electronic Nose-Based Tools La deforestación y extracción desordenada de madera ponen en peligro algunas especies maderablesvulnerables. Estas especies prohibidas podrían detectarse durante su proceso de transporte si las entidades de vigilanciay control tuvieran los instrumentos de seguimiento adecuados. Si bien en trabajos anteriores se reportan métodos paraidentificar especies de madera, estos no son aplicables a sitios alejados de las principales ciudades. En el presentetrabajo se propone utilizar narices electrónicas (arreglos de sensores químicos) para identificar especies maderables, apartir de los compuestos volátiles que estas emanan. La medición de aromas se realiza mediante el uso de una matrizde 16 sensores químicos, cuyas curvas son la entrada a un procedimiento de estimación de características. Luego,se realiza un análisis de componentes principales, para finalmente aplicar una estrategia de clasificación basada enmáquinas de vectores de soporte. En contraste a trabajos previos, en el presente trabajo se aplica una nueva estrategia al problema de detección de especies: verificación utilizando modelos de mezclas gaussianas y modelos de referencia (Universal Background Model).Adicionalmente, en comparación con trabajos reportados recientemente, las condiciones de recolección de muestrasson más cercanas a las encontradas en entornos reales para los cuales este trabajo busca resolver el problema; y, elnúmero de muestras es mayor y más variado. De otra parte, debido a que la distribución de muestras recolectadaspara las especies no está balanceada, se aplica una técnica de aumento de datos para compensar el desequilibrio en lasclases. Al realizar los experimentos se encuentra un desempeño de aproximadamente 80% en cuanto a identificaciónde especies. Resultados similares se encuentran en los experimentos de verificación, los cuales mejoran hasta un 88 %cuando se aplica LASSO a modo de estrategia de selección de características. A pesar de los resultados prometedores,se deben realizar mayores esfuerzos para obtener un mejor desempeño. Work (physics) ; High resolution ; Identification (biology) ; Homogeneous Wood and Agarwood Research ; Remote Sensing and LiDAR Applications ; Industrial Vision Systems and Defect Detection
Authors: Euidam Kim | Yoonsun Chung
Source: Research Square (preprint, 2021-07-21)
Field: Materials Science — Materials Chemistry

Feasibility Study of Deep Learning Based Radiation Sensitivity Prediction Model Using Gene Expression Profiling Abstract Since radiation sensitivity prediction can be used in various field, we investigate the feasibility of an in vitro radiation sensitivity prediction model using a deep neural network. A microarray of the National Cancer Institute-60 tumor cell lines and clonogenic surviving fraction at an absorbed dose of 2 Gy values are used to predict radiation sensitivity. The prediction model is based on convolutional neural network and 6-fold cross-validation approach is applied to validate the model. Of the 174 samples, 170 (97.7%) samples show less than 10% and 4 (2.30%) show more than 10% of relative error, respectively. Through an additional validation, model accurately predict 172 out of 174 samples, representing a prediction accuracy of 98.85% under the criteria of absolute error &lt; 0.01 or the relative error &lt; 10%. This results demonstrate that in vitro radiation sensitivity prediction from gene expression can be carried out with the deep learning technology. Convolutional neural network ; Radiation sensitivity ; Artificial neural network ; Sensitivity (control systems) ; Deep learning ; Mean squared prediction error ; Computer science ; Radiation ; Cross-validation ; Clonogenic assay ; Artificial intelligence ; Machine learning ; In vitro ; Irradiation ; Biology ; Physics ; Engineering ; Genetics Machine Learning in Materials Science ; Molecular Biology Techniques and Applications ; Gene expression and cancer classification
Authors: Dan Chicea | Mirela Maria Codescu | Alexandra Nicolae-Maranciuc | Oleksandr Doroshkevych | Akhmed Islamov | Mirosław Kulik
Source: MATEC Web of Conferences (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Nanoparticles Size Distribution Assessment During Early Synthesis Stages Nanotechnology, an innovative field of material science, designs and produces nanostructures materials with unique properties that make them suited for various bioengineering applications. The shape and the dimension are the main variables depending on the method of synthesis or chemical precursors. Silver nanoparticles obtained through chemical synthesis exhibit as strong antibacterial effect if their size lays in a well-defined range. However, a small size of such particles, in the range of nanometers to several tens of nanometers, requires specific techniques as Dynamic Light Scattering or Transmission Electron Microscopy, both being affected by certain assumptions or by the high cost and long time required for a measurement. A nonconventional method based on Direct Particle Tracking can be used to produce the particle size distribution in the early nanoparticle synthesis stages. The work presents a realistic computer simulation of nanoparticle diffusion performed with the CHODIN code and a size distribution assessment using a code for Direct Particle Tracking written for this purpose. The results are consistent with the particle size used for simulation and states as a proof of concept for using the Direct Particle Tracking method for particle size distribution in the early stages of nanoparticle synthesis. Nanoparticle tracking analysis ; Nanoparticle ; Nanotechnology ; Particle size ; Nanometre ; Particle (ecology) ; Particle-size distribution ; Materials science ; Tracking (education) ; Range (aeronautics) ; Dynamic light scattering ; Nanostructure ; Chemistry ; Chemical engineering ; Engineering Nanoparticles: synthesis and applications ; Laser-Ablation Synthesis of Nanoparticles ; Coagulation and Flocculation Studies
Authors: Yuwan Du | Dianpeng Han | Zhaoxia An | Jiang Wang | Zhixian Gao
Source: Research Square (preprint, 2021-09-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Clusters Regularly Interspaced Short Palindromic Repeats Surface-Enhanced Raman Scattering for the detection of the drug resistance gene MacB Palindrome ; CRISPR ; Gene ; Computational biology ; Genetics ; Biology Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Shota Ono | Kobayashi Daigo
Source: Research Square (preprint, 2021-11-30)
Field: Materials Science — Materials Chemistry

Stability of B2 compounds: Role of the M point phonons Abstract Although many binary compounds have the B2 (CsCl-type) structure in the thermodynamic phase diagram, an origin of the structural stability is not understood well. Here, we focus on 416 compounds in the B2 structure extracted from the Materials Project, and study the dynamical stability of those compounds from first principles. We demonstrate that the B2 phase stability lies in whether the lowest frequency phonon at the M point in the Brillouin zone is endowed with a positive frequency. We show that the interatomic interactions up to the fourth nearest neighbor atoms are necessary for stabilizing such phonon modes, which should determine the minimum cutoff radius for constructing the interatomic potentials of binary compounds with guaranteed accuracy. Phonon ; Brillouin zone ; Phase diagram ; Stability (learning theory) ; Binary number ; RADIUS ; Interatomic potential ; Phase (matter) ; Cutoff ; Physics ; Condensed matter physics ; Point (geometry) ; Anharmonicity ; k-nearest neighbors algorithm ; Materials science ; Statistical physics ; Molecular dynamics ; Mathematics ; Quantum mechanics ; Computer science ; Geometry Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; High-pressure geophysics and materials
Authors: Anh D. Phan | Nguyen K. Ngan | Nam B. Le | Le T. M. Thanh
Source: Macromolecular Theory and Simulations (preprint, 2021-08-08)
Field: Materials Science — Materials Chemistry

Toward a Better Understanding of Activation Volume and Dynamic Decoupling of Glass‐Forming Liquids under Compression Abstract Physical properties of the pressure‐induced activation volume and dynamic decoupling of ternidazole, glycerol, and probucol by the elastically collective nonlinear Langevin equation theory is theoretically investigated. Based on the predicted temperature dependence of activated relaxation under various compressions, the activation volume is determined to characterize effects of pressure on molecular dynamics of materials. It is found that the decoupling of the structural relaxation time of compressed systems from their bulk uncompressed value is governed by the power‐law rule. The decoupling exponent exponentially grows with pressure below 2 GPa. The decoupling exponent and activation volume are intercorrelated and have a connection with the differential activation free energy. Relationships among these quantities are analyzed numerically and mathematically to explain many results in previous experiments and simulations. Decoupling (probability) ; Exponent ; Activation energy ; Nonlinear system ; Materials science ; Volume (thermodynamics) ; Statistical physics ; Dynamic relaxation ; Power law ; Thermodynamics ; Relaxation (psychology) ; Mechanics ; Physics ; Chemistry ; Mathematics ; Physical chemistry Material Dynamics and Properties ; High-pressure geophysics and materials ; Thermal and Kinetic Analysis
Authors: Anh D. Phan | Nguyen K. Ngan | Nam B. Le | Le T. M. Thanh
Source: arXiv (Cornell University) (preprint, 2021-07-28)
Field: Materials Science — Materials Chemistry

Toward a better understanding of activation volume and dynamic\n decoupling of glass-forming liquids under compression We theoretically investigate physical properties of the pressure-induced\nactivation volume and dynamic decoupling of ternidazole, glycerol, and probucol\nby the Elastically Collective Nonlinear Langevin Equation theory. Based on the\npredicted temperature dependence of activated relaxation under various\ncompression, the activation volume is determined to characterize effects of\npressure on molecular dynamics of materials. We find that the decoupling of the\nstructural relaxation time of compressed systems from their bulk uncompressed\nvalue is governed by the power-law rule. The decoupling exponent exponentially\ngrows with pressure below 2 GPa. The decoupling exponent and activation volume\nare intercorrelated and have a connection with the differential activation free\nenergy. We numerically and mathematically analyze relationships among these\nquantities to explain many results in previous experiments and simulations.\n Decoupling (probability) ; Exponent ; Activation energy ; Nonlinear system ; Materials science ; Volume (thermodynamics) ; Dynamic relaxation ; Statistical physics ; Relaxation (psychology) ; Power law ; Thermodynamics ; Mechanics ; Physics ; Chemistry ; Mathematics ; Physical chemistry Material Dynamics and Properties ; Solid-state spectroscopy and crystallography ; Nonlinear Optical Materials Research
Authors: Paul Korinko
Source: Journal of Pressure Vessel Technology (article, 2021-03-17)
Field: Materials Science — Metals and Alloys

Microstructural Evolution During a Solid State Tube Pinch Weld of Type 304l Stainless Steel Abstract Microstructure development is examined for a specialized spot weld that is used as a solid-state closure process for austenitic stainless steel tubing, referred to as pinch welding. In order to elucidate the microstructural evolution of the weld, a series of test welds were made at nominal conditions using tubing and production like components. These pinch welds normally terminate after twelve cycles of a 60 Hz AC weld process. In this study, production tubes were welded from one to twelve cycles and the microstructure and weld variables after each individual weld cycle number were characterized using radiography and optical metallography. Two electrochemical etchants were used to highlight different microstructural features. The study revealed that: (1) this type pinch weld is largely complete after about six cycles of 60 Hz AC current, half the weld time utilized; (2) the resistance, deformation, and closure length approach “steady-state” conditions after six cycles; and (3) both oxalic and nitric acid electrolytic etchants are useful for highlighting specific microstructural attributes of type 304 L stainless steel. Finally, two distinct microstructural regions can be identified for these welds: the edge of the weld, which is driven by concentrated deformation, recrystallization, and grain growth, and the center region, which is more typical of forge welding and micro-asperity breakdown followed by diffusion and grain-growth. Materials science ; Welding ; Metallurgy ; Microstructure ; Recrystallization (geology) ; Austenitic stainless steel ; Metallography ; Electron backscatter diffraction ; Gas tungsten arc welding ; Composite material ; Arc welding ; Corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Welding Techniques and Residual Stresses ; Microstructure and Mechanical Properties of Steels
Authors: José Marques Oliveira Júnior | Karina dos Reis Teixeira | Ricardo Emanuel Vaz Vargas | Patrick Marques Ciarelli | Celso J. Munaro
Source: Anais do ... Simpósio Brasileiro de Automação Inteligente/Simpósio Brasileiro de Automação Inteligente (article, 2021-01-01)
Field: Chemistry — Analytical Chemistry

Estimação do teor de óleos e graxas em água descartada no mar usando redes neurais recorrentes Água produzida, em plataformas marítimas, é um dos efluentes recuperados de poços em conjunto com petróleo e gás natural, sendo o principal resíduo gerado nesse processo. O Teor de Óleos e Graxas (TOG) é considerado um dos principais parâmetros de controle do descarte de água produzida no mar, com limites diários e mensais definidos pela legislação vigente. A medição de TOG usada como referência pelo IBAMA é feita pelo método gravimétrico, SM 5520B, com amostras de água coletadas diariamente e enviadas para laboratório acreditado, que fornece os resultados após cerca de 20 dias a partir da data de amostragem. A necessidade de ações corretivas em caso de valores acima do limite tem motivado o uso de métodos alternativos que gerem estimativas com maior frequência. Neste trabalho, dois modelos baseados em redes neurais recorrentes são propostos para obter estimativas de TOG. Variáveis do processo de tratamento de água produzida, informações sobre produtos químicos utilizados e dados sobre produção diária de uma plataforma offshore foram coletados, tratados e utilizados para treinar, validar e testar esses modelos. A comparação entre o erro de estimativa desses modelos com os dos métodos existentes de estimação mostra a vantagem do uso dos modelos propostos. Physics ; Computer science ; Humanities ; Philosophy Petroleum Processing and Analysis
Authors: Xueyang Li | Kedar S. Pandya | Nikolaos Karathanasopoulos | Christian C. Roth | Dirk Mohr
Source: EPJ Web of Conferences (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Plasticity and fracture of aluminium 7075 at high strain rates and elevated temperatures Slow, intermediate and high strain rate experiments with UT geometries are performed on aluminum AA7075-T6 sheet metal at various temperatures. The comprehensive experimental program characterizes the plasticity response at temperatures ranging from 20°C to 360°C and at strain rates ranging from 0.001/s to 150/s. The elevated temperature - elevated strain rate experiments are performed on a hydraulic tensile testing machine and a Split Hopkinson Pressure Bar system with a Load Inversion Device along with a custom-made induction heating system. A machine learning based modified Johnson-Cook plasticity model is calibrated to capture the complex strain rate and temperature effect of the observed hardening response. Plasticity ; Materials science ; Split-Hopkinson pressure bar ; Aluminium ; Strain rate ; Hardening (computing) ; Ultimate tensile strength ; Strain hardening exponent ; Strain (injury) ; Composite material ; Metallurgy High-Velocity Impact and Material Behavior ; Metal and Thin Film Mechanics ; Electromagnetic Launch and Propulsion Technology