jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abdelkader Djellouli | Kamel Benyelloul | H. Aourag | S. Bekhechi | A. Adjadj | Youcef Bouhadda | O. Elkedim
Source: International Journal of Hydrogen Energy (article, 2018-09-13)
Field: Materials Science — Materials Chemistry

A datamining approach to classify, select and predict the formation enthalpy for intermetallic compound hydrides Electronegativity ; Ternary operation ; Principal component analysis ; Artificial neural network ; Intermetallic ; Binary number ; Atomic radius ; Mean squared error ; Thermodynamics ; Artificial intelligence ; Chemistry ; Materials science ; Pattern recognition (psychology) ; Computer science ; Mathematics ; Statistics ; Physics ; Metallurgy Hydrogen Storage and Materials ; Nuclear Materials and Properties ; Hybrid Renewable Energy Systems
Authors: Zhen Yang | Yun Lin | Xingsheng Gu | Xiaoyi Liang
Source: Engineering Computations (article, 2018-07-10)
Field: Materials Science — Polymers and Plastics

Prediction and optimization model of activated carbon double layer capacitors based on improved heuristic approach genetic algorithm neural network Purpose The purpose of this paper is to study the electrochemical properties of electrode material on activated carbon double layer capacitors. It also tries to develop a prediction model to evaluate pore size value. Design/methodology/approach Back-propagation neural network (BPNN) prediction model is used to evaluate pore size value. Also, an improved heuristic approach genetic algorithm (HAGA) is used to search for the optimal relationship between process parameters and electrochemical properties. Findings A three-layer ANN is found to be optimum with the architecture of three and six neurons in the first and second hidden layer and one neuron in output layer. The simulation results show that the optimized design model based on HAGA can get the suitable process parameters. Originality/value HAGA BPNN is proved to be a practical and efficient way for acquiring information and providing optimal parameters about the activated carbon double layer capacitor electrode material. Heuristic ; Genetic algorithm ; Artificial neural network ; Layer (electronics) ; Capacitor ; Computer science ; Activated carbon ; Process (computing) ; Algorithm ; Biological system ; Mathematical optimization ; Materials science ; Artificial intelligence ; Voltage ; Mathematics ; Engineering ; Machine learning ; Nanotechnology ; Electrical engineering ; Chemistry Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Electrodeposition and Electroless Coatings
Authors: Sophie Carenco
Source: Chemical Communications (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Describing inorganic nanoparticles in the context of surface reactivity and catalysis Fabrication of inorganic nanoparticles is now a mature field. However, further advances, in particular in the field of catalysis, require a more accurate description of their surface and of the transformations occurring beneath the surface in the environment of use. Through a selection of case studies, this feature article proposes a journey from surface science to nanoparticle design, while illustrating state-of-the-art spectroscopies that help provide a relevant description of inorganic nanoparticles in the context of surface reactivity. Context (archaeology) ; Nanoparticle ; Reactivity (psychology) ; Nanotechnology ; Catalysis ; Surface (topology) ; Field (mathematics) ; Surface modification ; Fabrication ; Materials science ; Chemistry ; Organic chemistry ; Physical chemistry ; Geology Catalytic Processes in Materials Science ; nanoparticles nucleation surface interactions ; Electronic and Structural Properties of Oxides
Authors: Christopher D. Taylor | Yathish Kurapati | Sujit Mondal
Source: Metals (article, 2018-01-23)
Field: Materials Science — Materials Chemistry

Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces The computational modeling of corrosion inhibitors at the level of molecular interactions has been pursued for decades, and recent developments are allowing increasingly realistic models to be developed for inhibitor–inhibitor, inhibitor–solvent and inhibitor–metal interactions. At the same time, there remains a need for simplistic models to be used for the purpose of screening molecules for proposed inhibitor performance. Herein, we apply a reductionist model for metal surfaces consisting of a metal cation with hydroxide ligands and use quantum chemical modeling to approximate the free energy of adsorption for several imidazoline class candidate corrosion inhibitors. The approximation is made using the binding energy and the partition coefficient. As in some previous work, we consider different methods for incorporating solvent and reference systems for the partition coefficient. We compare the findings from this short study with some previous theoretical work on similar systems. The binding energies for the inhibitors to the metal hydroxide clusters are found to be intermediate to the binding energies calculated in other work for bare metal vs. metal oxide surfaces. The method is applied to copper, iron, aluminum and nickel metal systems. Corrosion inhibitor ; Metal ; Binding energy ; Chemistry ; Computational chemistry ; Hydroxide ; Molecule ; Oxide ; Partition coefficient ; Materials science ; Inorganic chemistry ; Corrosion ; Organic chemistry ; Physics ; Quantum mechanics Corrosion Behavior and Inhibition ; Crystallography and molecular interactions ; Concrete Corrosion and Durability
Authors: Venkata Reddy Regalla | Rama Krishnam Raju Addada | Venkat Swamy Puli | Abhishek S. Saxena | Anindita Chatterjee
Source: Asian Journal of Pharmaceutical and Clinical Research (article, 2018-08-07)
Field: Chemistry — Organic Chemistry

HIGHLY EFFICIENT SYNTHESIS OF 2,4-DISUBSTITUTED OXAZOLES THROUGH PALLADIUM/COPPER COMEDIATED DIRECT ARYLATION REACTION Objective: The aim of the present study is to synthesize 2,4-disubstituted oxazoles through palladium/copper comediated direct arylation reaction.Methods: 2,4-disubstituted oxazoles (3a-i) have been synthesized by the reaction of 4-substituted oxazole with aryl bromide in the presence of KOH , CuI and Pd(PPh3)4 in dimethoxyethane. Titled compounds (3a-i) were obtained in good yields using an expedient two-step synthesis of 2,4-disubstituted oxazoles from commercially available starting materialsResults: The structures of the newly synthesized compounds were characterized by Fourier-transform infrared, 1H NMR, 13C NMR, and mass spectral studies. This method can be an efficient method for the synthesis of 2,4-disubstituted oxazoles (3a-i).Conclusion: Pd(PPh3)4 and CuI cocatalytic system direct arylation of 4-aryl/alkyl oxazoles with various aryl bromides has been developed to generate 2,4-disubstituted oxazoles. The high functional group tolerance and the speed of the reaction afford this method appropriate for the combinatorial synthesis of a variety of 2,4-disubstituted oxazoles. Chemistry ; Oxazole ; Aryl ; Palladium ; Bromide ; Combinatorial chemistry ; Alkyl ; Copper ; Proton NMR ; Organic chemistry ; Catalysis Synthesis and Reactions of Organic Compounds ; Synthesis and Biological Evaluation ; Fluorine in Organic Chemistry
Authors: Yoshiki Takagiwa
Source: MATERIALS TRANSACTIONS (article, 2018-07-12)
Field: Materials Science — Materials Chemistry

Improvement of the Thermoelectric Performance of Pseudogap and Narrow-Gap Compounds via Theoretical Calculations This review briefly discusses the relationship between the crystal structures, electronic structures, and thermoelectric properties of materials such as pseudogap quasicrystals and related approximant crystals, narrow-gap binary intermetallic compounds, and lead chalcogenides. The approach used is to identify the materials’ intrinsic physical properties from experimental data and establish a route for tuning their properties based on theoretical models and first-principles calculations. A possible route for improving thermoelectric performance is to use a band engineering approach, such as band convergence and introducing impurity states near the valence and conduction band edges. This approach was successfully applied to TiSi2-type RuGa2 and the lead chalcogenides PbTe and PbSe. Pseudogap ; Thermoelectric effect ; Materials science ; Thermoelectric materials ; Intermetallic ; Quasicrystal ; Band gap ; Condensed matter physics ; Electronic band structure ; Electronic structure ; Conduction band ; Seebeck coefficient ; Engineering physics ; Doping ; Thermodynamics ; Physics ; Optoelectronics ; Electron ; Quantum mechanics ; Metallurgy Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Miten Mistry | Dimitrios Letsios | G. Krennrich | Robert M. Lee | Ruth Misener
Source: arXiv (Cornell University) (preprint, 2018-03-02)
Field: Materials Science — Materials Chemistry

Mixed-Integer Convex Nonlinear Optimization with Gradient-Boosted Trees\n Embedded Decision trees usefully represent sparse, high dimensional and noisy data.\nHaving learned a function from this data, we may want to thereafter integrate\nthe function into a larger decision-making problem, e.g., for picking the best\nchemical process catalyst. We study a large-scale, industrially-relevant\nmixed-integer nonlinear nonconvex optimization problem involving both\ngradient-boosted trees and penalty functions mitigating risk. This\nmixed-integer optimization problem with convex penalty terms broadly applies to\noptimizing pre-trained regression tree models. Decision makers may wish to\noptimize discrete models to repurpose legacy predictive models, or they may\nwish to optimize a discrete model that particularly well-represents a data set.\nWe develop several heuristic methods to find feasible solutions, and an exact,\nbranch-and-bound algorithm leveraging structural properties of the\ngradient-boosted trees and penalty functions. We computationally test our\nmethods on concrete mixture design instance and a chemical catalysis industrial\ninstance.\n Heuristic ; Mathematical optimization ; Integer (computer science) ; Decision tree ; Function (biology) ; Computer science ; Tree (set theory) ; Nonlinear system ; Synthetic data ; Optimization problem ; Penalty method ; Nonlinear programming ; Algorithm ; Mathematics ; Artificial intelligence Machine Learning in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications ; Computational Drug Discovery Methods
Authors: Yasmín Daglio | María L. Salum | María Cecilia Rodríguez | Rosa Erra‐Balsells | Marı́a C. Matulewicz
Source: European Journal of Phycology (article, 2018-07-03)
Field: Materials Science — Biomaterials

Characterization of nutrient status of <i>Halamphora luciae</i> (Bacillariophyceae) using matrix-assisted ultraviolet laser-desorption ionization time-of-flight mass spectrometry (MALDI-TOF MS) The effects of N and P depletion on the production and structural characterization of the cellular carbohydrate polymers of the estuarine diatom Halamphora luciae in batch culture were examined using matrix-assisted laser desorption-ionization time-of flight mass spectrometry (MALDI-TOF MS) complemented with monosaccharide composition determination and structural analyses by methylation of aqueous extracted product. The MALDI MS analysis of the cells showed a similar profile in control and N-and P-depleted media, with a displacement to higher molecular weight for cells grown in depleted media. In the monosaccharide analyses, both nutrient depletion and culture ageing led to an increase in glucose content, indicating that MALDI-TOF MS in whole cells was detecting the changes in chrysolaminarin. The maxima for the ions from f/2-P and to a lesser extent in f/2-N were displaced to higher m/z values indicating a higher degree of polymerization (DP). Methylation analysis confirmed the presence of chrysolaminarin, a (13)--D-glucan with branching in C2 and C6, where the glucan backbone had a substitution every four glucose residues. The (13)--D-glucan was also detected in the cingule by fluorescence with aniline blue. Mass spectrometry ; Time-of-flight mass spectrometry ; Glucan ; Monosaccharide ; Chromatography ; Matrix-assisted laser desorption/ionization ; Chemistry ; Desorption ; Biology ; Biochemistry ; Ionization ; Ion ; Adsorption ; Organic chemistry Diatoms and Algae Research ; Analytical chemistry methods development ; Marine and coastal ecosystems
Authors: Swarnavo Sarkar | Sheng Lin‐Gibson
Source: Advanced Theory and Simulations (article, 2018-05-11)
Field: Materials Science — Materials Chemistry

Computational Design of Photocured Polymers Using Stochastic Reaction–Diffusion Simulation Abstract Photopolymerization is widely used for creating materials for biomedical applications, lithography, and fast 3D fabrication. The resin composition and curing protocol during polymerization define a high‐dimensional parameter space that dictates the reaction kinetics, network structures, and physical properties of polymerized materials. But a quantitative map from the input parameter space to the transient and final properties does not exist. Here, a computational method is presented to simulate network growth as a stochastic process using reaction‐diffusion master equations. The evolving diffusivity of reacting species during polymerization is modeled using effective medium method, thereby making the rates of reaction and fluctuation events sensitive to the spatial configuration of a growing network. The numerical studies show that this method can correlate fabrication parameters to polymer properties like crosslink heterogeneity, relaxation time, phonon density of states, and bulk modulus, in silico. Hence, stochastic simulation of polymerization is broadly applicable to accelerate the design of polymeric materials with targeted physical properties for specific applications. Polymerization ; Thermal diffusivity ; Materials science ; Polymer ; Curing (chemistry) ; Photopolymer ; Diffusion ; Relaxation (psychology) ; Fabrication ; Nanotechnology ; Polymer chemistry ; Composite material ; Thermodynamics ; Physics Machine Learning in Materials Science ; Advanced Polymer Synthesis and Characterization ; Photopolymerization techniques and applications
Authors: J. Alexander Liddle | Brian D. Hoskins | András Vládar | John S. Villarrubia
Source: APL Materials (article, 2018-07-01)
Field: Materials Science — Surfaces, Coatings and Films

Research Update: Electron beam-based metrology after CMOS The magnitudes of the challenges facing electron-based metrology for post-CMOS technology are reviewed. Directed selfassembly, nanophotonics/plasmonics, and resistive switches and selectors, are examined as exemplars of important post-CMOS technologies. Materials, devices, and architectures emerging from these technologies pose new metrology requirements: defect detection, possibly subsurface, in soft materials, <i>accurate</i> measurement of size, shape, and roughness of structures for nanophotonic devices, contamination-free measurement of surface-sensitive structures, and identification of subtle structural, chemical, or electronic changes of state associated with switching in non-volatile memory elements. Electron-beam techniques are examined in the light of these emerging requirements. The strong electron-matter interaction provides measurable signal from small sample features, rendering electron-beam methods more suitable than most for nanometer-scale metrology, but as is to be expected, solutions to many of the measurement challenges are yet to be demonstrated. The seeds of possible solutions are identified when they are available. Metrology ; CMOS ; Materials science ; Nanophotonics ; Nanotechnology ; Nanoelectronics ; Lithography ; Rendering (computer graphics) ; Electron-beam lithography ; Optoelectronics ; Computer science ; Optics ; Resist ; Physics Electron and X-Ray Spectroscopy Techniques ; Semiconductor materials and devices ; Advanced Electron Microscopy Techniques and Applications
Authors: Alireza Samiee | Gilberto Casillas | Mansur Ahmed | Dmytro G. Savvakin | Ryan Naseri | Elena V. Pereloma
Source: Preprints.org (preprint, 2018-01-22)
Field: Materials Science — Materials Chemistry

Formation of Deformation-Induced Products in a Metastable &amp;beta;-titanium Alloy during High Temperature Compression A metastable &amp;beta;-Ti alloy, Ti&amp;ndash;10V&amp;ndash;3Fe&amp;ndash;3Al (wt.%), was subjected to thermos-mechanical processing including the compression test at 725&amp;deg;C, which is below the &amp;beta; transus temperature (780&amp;deg;C), and at strain rate of 10-3s-1. The presence of phases was determined using transmission electron microscopy and X-ray diffraction. Although the dynamic recovery took place together with slip, both deformation-induced &amp;alpha;˝ martensite and &amp;omega; were detected as other operating mechanisms for the first time in metastable-&amp;beta; Ti alloys deformed in &amp;alpha;+&amp;beta; region. The volume fraction of stress-induced &amp;alpha;˝ was higher than that of the same alloy deformed at room temperature due to higher strain applied. Stress-induced twinning was not operational, which could be related to the priority of slip mechanism at high temperature resulted from thermally-assisted nucleation and lateral migration of kink-pairs. Alloy ; Materials science ; Metastability ; Slip (aerodynamics) ; Nucleation ; Titanium alloy ; Martensite ; Volume fraction ; Crystal twinning ; Deformation (meteorology) ; Strain rate ; Compression (physics) ; Crystallography ; Metallurgy ; Composite material ; Thermodynamics ; Microstructure ; Chemistry ; Physics Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Metal and Thin Film Mechanics
Authors: Hongbin Zhao | Xuan Hou | Qian Yang
Source: Energy and Power Engineering (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Thermodynamic Study and Exergetic Analysis of the Integrated SOFC-GT-Kalina Power Cycle In this paper the SOFC-GT-Kalina (solid oxide fuel cell, gas turbine, and Kalina cycle) integrated system is proposed. The system uses Kalina cycle as the bottoming cycle to recovery the waste heat from the gas turbine to generate power. Kalina cycle uses ammonia-water mixture as the work fluid which has sliding-temperature boiling characteristics. By comparing with the SOFC-GT-ST (solid oxide fuel cell, gas turbine, and steam turbine cycle) system as the reference system, the systems are simulated by Aspen Plus through analyzing the overall system performance. Electrical and exergy efficiency of the proposed system are 74.41% and 71.93%, and electrical and exergy efficiency of the reference system are 71.45% and 69.07%, proving the superiority of Kalina cycle for waste heat recovery. In addition, the exergy losses of each component are studied, and the detail performance analysis of the proposed system is presented, consisting of thermal analysis, exergy analysis and EUD (Energy-utilization diagram) analysis, which intuitively disclosed the causes of exergy loss. Additionally, it was revealed that there exists an optimal current density at 350 mA/cm2 for power and power density. Exergy ; Solid oxide fuel cell ; Combined cycle ; Exergy efficiency ; Process engineering ; Waste heat recovery unit ; Steam turbine ; Waste heat ; Working fluid ; Turbine ; Work (physics) ; Thermal efficiency ; Engineering ; Waste management ; Nuclear engineering ; Environmental science ; Mechanical engineering ; Heat exchanger ; Chemistry ; Anode Advancements in Solid Oxide Fuel Cells ; Chemical Looping and Thermochemical Processes ; Gas Sensing Nanomaterials and Sensors
Authors: Gadang Priyotomo | Lutviasari Nuraini | Siska Prifiharni | S. Sundjono
Source: Jurnal Kelautan Indonesian Journal of Marine Science and Technology (article, 2018-12-28)
Field: Materials Science — Materials Chemistry

Corrosion Behavior of Mild Steel in Seawater from Karangsong &amp; Eretan of West Java Region, Indonesia &lt;p&gt;&lt;em&gt;The corrosion behavior of mild carbon steel, has been investigated using an immersion test and energy-dispersive X-ray spectroscopy in solutions from the sites of Karangsong and Eretan, Northern Coast of West Java Region, Indonesia. As reference, solutions of 3.5% and 5% NaCl were prepared. Salinity, conductivity, and total dissolved solids (TDS) were measured. It was found that uniform corrosion observed on mild steel during the immersion test. Corrosion resistance of alloys decreases with increasing exposure time in natural seawater solutions. Since magnitudes of conductivity, salinity and TDS of all test solutions are similar, it implied that chloride ion have primary role for inducing the corrosion risk of mild steel. That parameter hinders the formation of stable passive film on the surface of corroded mild steel.&lt;/em&gt;&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Key words:&lt;/strong&gt; &lt;em&gt;conductivity; immersion test; mild steel; salinity; seawater; total dissolved solids&lt;/em&gt;.&lt;/p&gt; Seawater ; Corrosion ; Salinity ; Chloride ; Carbon steel ; Immersion (mathematics) ; Conductivity ; Metallurgy ; Artificial seawater ; Materials science ; Total dissolved solids ; Chemistry ; Environmental engineering ; Environmental science ; Oceanography ; Geology Corrosion Behavior and Inhibition ; Non-Destructive Testing Techniques ; Material Selection and Properties
Authors: Karuppan Subramani Sekar | Suruli Nagarajan Murugesan
Source: Transactions of FAMENA (article, 2018-10-19)
Field: Materials Science — Materials Chemistry

Enhancement of Wear Resistance of D-3 Piercing Punches by Applying Cryogenic Treatment: Field and Laboratory Investigations Due to excessive shearing and load, punches wear faster than dies in press tools used for cutting operations. The shape and size of components produced by worn punches pose challenges; hence efforts are being taken by industries to extend the punch life and to reduce the cost and time of replacement of punches. The paper reports on an attempt made to investigate effects of cryogenic treatment and tempering cycles on wear life enhancement of D-3 tool steel specimens and punches. Four differently treated groups of D-3 piercing punches and pins were tested in the manufacture of AISI 1055 medium carbon steel chain parts and pinon-disk wear tests were carried out. The punch wear was assessed by capturing images of the punch tips using a machine vision system after manufacturing several chain components and the image processing technique was used in assessing the wear. Scanning electron microscopy (SEM) and optical microscopy (OM) images of the D-3 specimens were also taken to study effects of the cryogenic treatment. The results show improved wear resistance of the cryogenically treated punches compared to the conventionally heat-treated punches. Cryogenic treatment ; Wear resistance ; Materials science ; Engineering ; Forensic engineering ; Metallurgy Metal Alloys Wear and Properties ; Textile materials and evaluations ; Tribology and Wear Analysis