jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lijun Zhou | Ye Tian | Weijiang Chen | Shengxin Huang | Tao Wen
Source: IEEE Access (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Characteristics of Partial Discharge on 10 kV Covered Conductor Around Tower Head The widely use of covered conductor increases the reliability of distribution network. However, a new problem of partial discharge caused by covered conductor at the position of tower head is generated at the same time. This kind of partial discharge will damage the insulation layer or accelerate the deterioration of insulation, which may cause the single-phase grounding fault and affect the power supply reliability. At present, there is few systematic studies on the characteristics of this partial discharge. This paper mainly analyzes the electric field distribution near the covered conductor around tower head, builds the partial discharge experiment platform, and obtains the pulse current characteristics of partial discharge under different working conditions. The results show that the maximum electric field intensity is located at the interface between covered conductor, binding wire and air. The main causes of partial discharge are the wet and dirty of the surface of porcelain insulator and conductor insulation. The minor cause is the breakage of covered conductor insulation. Under different conditions, the initial partial discharge pulse current wave front time is 8ns ~ 45ns, the tail time is 30ns ~ 150ns. The discharge time interval can be as low as 30μs. In addition, it is found that there are two types of partial discharge through spectral analysis. One occurs when the covered conductor insulation is damaged under binding wire; the other is the covered conductor insulation is intact. Partial discharge ; Conductor ; Electrical conductor ; Materials science ; Electrical engineering ; Tower ; Head (geology) ; Mechanics ; Voltage ; Composite material ; Structural engineering ; Engineering ; Geology ; Physics High voltage insulation and dielectric phenomena ; Aerosol Filtration and Electrostatic Precipitation ; Thermal Analysis in Power Transmission
Authors: Vishakha Sharma | Priyanka Kumari | Saikat Chattopadhyay | Susruta Samanta | S Hamad | C Richard | A Catlow | E Span | J Matxain | Cra Catlow | K Wright | R Jackson | M Fleet | B Gilbert | H Zhang | F Huang | J Banfield | M Finnegan | G Waychunas | J Rustad | W Landing | B Lewis | M Froimowitz | J Faist | F Capasso | D Sivco | C Sirtori | A Hutchinson | S Goumri-Said | M Kanoun | A Merad | G Merad | H Aourag | W Dzwinel | D Yuen | S Hezaveh | S Samanta | G Milano | D Roccatano | S Woodley | P Kumari | K Misra | S Chattopadhyay | M Khalkhali | Q Liu | A Sharma | A Kumawat | S Cristol | W Vogel | P Borse | N Deshmukh | S Kulkarni | G Luther | S Theberge | D Rickard | F Benkabou | M Certier | J Cibert | R Maity | K Chattopadhyay | N Goswami | P Sen
Source: NanoWorld Journal (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Recent Advances in the Computational Techniques to Predict Structural Properties of ZnS Nanoparticles Vishakha Sharma, Priyanka Kumari, Saikat Chattopadhyay and Susruta Samanta In recent decades, nanoparticles have attracted a lot of interest among researchers in various fields. They can influence an atom’s atomic, electrical, and magnetic characteristics. Nanoparticle ; Materials science ; Nanotechnology ; Computer science Quantum Dots Synthesis And Properties
Authors: Anugrah Azhar | A M R Dharmayanti
Source: Acta Physica Polonica A (article, 2022-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First-Principles Study of Thermoelectric Properties of Half-Heusler Alloy FeV<sub>1-x</sub>Mn<sub>x</sub>Sb (x=0,0.25,0.5,0.75 and 1) The theoretical study of the thermoelectric properties of the FeV1-xMnxSb half-Heusler alloy (x = 0, 0.25, 0.5, 0.75, and 1) has been conducted using density functional theory. The aim of this research was to investigate the effect of Mn substitution on the FeVSb system in order to achieve a higher value of ZT . Our findings show that a system with an Mn doping concentration of x = 0.75 achieves the highest values of ZT 0.90 for the spin-down states in the temperature range from 300 to 800 K, making it a promising candidate for future thermoelectric applications. On the other hand, the Mn substitution also triggers the magnetic moment formation and causes a large spin polarization at the Fermi level, leading the system to change from insulator to half-metallic. Materials science ; Thermoelectric effect ; Alloy ; Condensed matter physics ; Thermoelectric materials ; Metallurgy ; Thermodynamics ; Physics Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; Intermetallics and Advanced Alloy Properties
Authors: Katsuhiro Endo | Daisuke Yuhara | Kenji Yasuoka
Source: Journal of Chemical Theory and Computation (article, 2022-02-17)
Field: Materials Science — Materials Chemistry

Efficient Monte Carlo Sampling for Molecular Systems Using Continuous Normalizing Flow Monte Carlo molecular simulation is a powerful computational method for simulating molecular behavior. It generates samples of the possible states of molecular systems. To generate a sample efficiently, it is advantageous to avoid suggesting extremely high-energy states that would never become possible states. In this study, we propose a new sampling method for Monte Carlo molecular simulation, that is, a continuous normalizing molecular flow (CNMF) method, which can create various probabilistic distributions of molecular states from some initial distribution. The CNMF method generates samples by solving a first-order differential equation with two-body intermolecular interaction terms. We also develop specific probabilistic distributions using CNMF called inverse square flow, which yields distributions with zero probability density when molecule pairs are in close proximity, whereas probability densities are compressed uniformly from the initial distribution in all other cases. Using inverse square flow, we demonstrate that Monte Carlo molecular simulation is more efficient than the standard simulation. Although the increased computational costs of the CNMF method are non-negligible, this method is feasible for parallel computation and has the potential for expansion. Monte Carlo method ; Statistical physics ; Probability distribution ; Monte Carlo molecular modeling ; Hybrid Monte Carlo ; Dynamic Monte Carlo method ; Computation ; Probabilistic logic ; Sampling (signal processing) ; Molecular dynamics ; Computer science ; Monte Carlo method in statistical physics ; Inverse ; Algorithm ; Markov chain Monte Carlo ; Mathematics ; Physics ; Chemistry ; Computational chemistry ; Statistics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Mass Spectrometry Techniques and Applications
Authors: Jacob I. Monroe | Vincent K. Shen
Source: The Journal of Chemical Physics (article, 2022-08-09)
Field: Materials Science — Materials Chemistry

Systematic control of collective variables learned from variational autoencoders Variational autoencoders (VAEs) are rapidly gaining popularity within molecular simulation for discovering low-dimensional, or latent, representations, which are critical for both analyzing and accelerating simulations. However, it remains unclear how the information a VAE learns is connected to its probabilistic structure and, in turn, its loss function. Previous studies have focused on feature engineering, ad hoc modifications to loss functions, or adjustment of the prior to enforce desirable latent space properties. By applying effectively arbitrarily flexible priors via normalizing flows, we focus instead on how adjusting the structure of the decoding model impacts the learned latent coordinate. We systematically adjust the power and flexibility of the decoding distribution, observing that this has a significant impact on the structure of the latent space as measured by a suite of metrics developed in this work. By also varying weights on separate terms within each VAE loss function, we show that the level of detail encoded can be further tuned. This provides practical guidance for utilizing VAEs to extract varying resolutions of low-dimensional information from molecular dynamics and Monte Carlo simulations. Computer science ; Prior probability ; Focus (optics) ; Flexibility (engineering) ; Feature vector ; Decoding methods ; Feature (linguistics) ; Probabilistic logic ; Monte Carlo method ; Artificial intelligence ; Machine learning ; Theoretical computer science ; Algorithm ; Bayesian probability ; Mathematics ; Physics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Model Reduction and Neural Networks
Authors: Amit K. Chattopadhyay | Bidisha Kundu | Sujit Kumar Nath | Elias C. Aifantis
Source: Frontiers in Applied Mathematics and Statistics (article, 2022-06-03)
Field: Materials Science — Materials Chemistry

Transmissibility in Interactive Nanocomposite Diffusion: The Nonlinear Double-Diffusion Model Model analogies and exchange of ideas between physics or chemistry with biology or epidemiology have often involved inter-sectoral mapping of techniques. Material mechanics has benefitted hugely from such interpolations from mathematical physics where dislocation patterning of platstically deformed metals and mass transport in nanocomposite materials with high diffusivity paths such as dislocation and grain boundaries, have been traditionally analyzed using the paradigmatic Walgraef-Aifantis (W-A) double-diffusivity (D-D) model. A long standing challenge in these studies has been the inherent nonlinear correlation between the diffusivity paths, making it extremely difficult to analyze their interdependence. Here, we present a novel method of approximating a closed form solution of the ensemble averaged density profiles and correlation statistics of coupled dynamical systems, drawing from a technique used in mathematical biology to calculate a quantity called the basic reproduction number R 0 , which is the average number of secondary infections generated from every infected. We show that the R 0 formulation can be used to calculate the correlation between diffusivity paths, agreeing closely with the exact numerical solution of the D-D model. The method can be generically implemented to analyze other reaction-diffusion models. Thermal diffusivity ; Nonlinear system ; Dislocation ; Transmissibility (structural dynamics) ; Mathematical model ; Statistical mechanics ; Nanocomposite Microstructure and mechanical properties ; Coagulation and Flocculation Studies ; Bacteriophages and microbial interactions
Authors: Heba Mohamed Elrefay | Asrar Goma | Nagwa A. Badawy | Fatema Al Zahra Ghanem
Source: Egyptian Journal of Chemistry (article, 2022-01-05)
Field: Chemistry — Analytical Chemistry

Agricultural By-Products as Green Chemistry in Elimination of Reactive Red 43 From Aqueous Media- Adsorption Properties, Kinetics and Thermodynamics Study The aim of this study is to find an effective green waste (GW) natural material as an adsorbent for the removal of C.I. Reactive Red 43 (RR43) from an aqueous solution using batch experiments. Agricultural-by-products such as Peanut Shell (PS) and Corn Cobs (CC) have been used as (GW). Scanning electron microscopy (SEM) coupled with Energy Dispersive X-ray (EDX) and Fourier transform infrared spectrometer (FTIR) techniques were used to characterize the adsorbent before and after adsorption process. The influence of operating factors such as adsorbent dose, initial concentration of dye, contact time, pH solution and temperature were studied. The equilibrium data was analyzed by Langmuir and Freundlich isotherm models and showed a good fit with the Freundlich isotherm (R2=0.999). Batch kinetic data were analyzed using pseudo-first order and pseudo-second order kinetic models, the adsorption kinetics data were fitted to pseudo-second order kinetic model with a good agreement with the intra-particle diffusion model. The parameters of thermodynamic including enthalpy ΔH°, entropy ΔS° and free energy ΔG° demonstrated that the adsorption process was feasible, spontaneous, and exothermic in nature. The results clarified that a large percentage removal, and the optimized conditions were (7.6±0.2 and 4.3±0.2) solution pH for PS and CC respectively, 20mg/L initial dye concentration, adsorbent dose 0.1 gm/20 ml, and 90 min adsorption time. 80.46% and 86.76% of dyes were removed by PS and CC respectively at experimental optimum conditions. These agricultural by-products are renewable, biodegrade able, inexpensive, and easily accessible with little or no cost. Their application as adsorbents is in line with the current trend of green chemistry and green environmental policies. Kinetics ; Chemistry ; Adsorption ; Aqueous solution ; Thermodynamics ; Aqueous medium ; Organic chemistry ; Physics Dye analysis and toxicity
Source: Indian Journal of Geo-Marine Sciences (article, 2022-05-01)
Field: Materials Science — Surfaces, Coatings and Films

Batch kinetic studies of adsorption of Cu(II) ions from aqueous solutions onto alginate nanoparticles/PEG binary blend Among the most prevalent natural biopolymers is alginate. The current effort focuses on creating the binary blend of Alg-Nps/PEG. PEG is a great option because of its many distinctive qualities. Blends of polymers mix the characteristics of the separate polymers. FTIR results show intermolecular hydrogen bonding between Alg-Nps/PEG binary blend. Morphological and cross-sectional studies were analyzed using SEM. Various parameters impacting the Cu(II) ion adsorption, including pH, contact time, and adsorbent concentrations, have been examined in a batch adsorption method utilizing an Alg-Nps/PEG binary blend. Pseudo-first order, pseudo-second order, and intra particle Weber-Morris diffusion parameters have been determined. The experimental data fit the pseudo-second order kinetics model quite well when compared to the pseudo first order and intra-particular diffusion models. Adsorption ; PEG ratio ; Diffusion ; Chemical engineering ; Nanoparticle ; Materials science ; Polymer ; Kinetics ; Aqueous solution ; Polymer blend ; Hydrogen bond ; Polymer chemistry ; Chemistry ; Thermodynamics ; Nanotechnology ; Physical chemistry ; Organic chemistry ; Molecule ; Composite material ; Copolymer Polymer Surface Interaction Studies ; Hydrogels: synthesis, properties, applications ; Adsorption and biosorption for pollutant removal
Authors: Mingming Ma | Yan Zhang | Jia Liu
Source: Chemical Papers (article, 2022-01-28)
Field: Chemistry — Analytical Chemistry

Adsorption of 4,4'-diaminodiphenyl ether on molecularly imprinted polymer and its application in an interfacial potentiometry with double poles sensor Adsorption ; Ether ; Molecularly imprinted polymer ; Polymer ; Chemical engineering ; Polymer science ; Chemistry ; Materials science ; Polymer chemistry ; Physical chemistry ; Organic chemistry ; Selectivity ; Engineering Analytical chemistry methods development ; Electrochemical sensors and biosensors ; Electrochemical Analysis and Applications
Authors: Kaixing Fu | Youqin Zhang | Chunyu Lv | Jing Guo | Jinming Luo | Kai Yin | Shenglian Luo
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Construction of Metal-Organic Framework/Polymer Beads for Efficient Lead Ions Removal from Water: Experiment Studies and Full-Scale Performance Prediction Lead (geology) ; Scale (ratio) ; Metal ions in aqueous solution ; Polymer ; Environmental science ; Materials science ; Metal ; Nanotechnology ; Metallurgy ; Composite material ; Geology Metal-Organic Frameworks: Synthesis and Applications
Authors: С. И. Карпов | Viktoria V. Inshakova | Alina S. Khludneva | В. Ф. Селеменев | F. Roessner
Source: Research Square (preprint, 2022-12-30)
Field: Materials Science — Materials Chemistry

Studies on sorption properties of ordered mesoporous silica MCM- 41 and SBA-15 toward non-polar α-tocopherol. Part 1. Kinetics of sorption Abstract The sorption kinetics of α-tocopherol (TP) was studied on nanostructured silica materials such as MCM-41 and SBA-15. A significant influence of the pore size on the type of kinetics was noted. In case of MCM-41 (pore size 2.7-3.0 nm), the pseudo-second-order model has the best correlation with the kinetic data. The kinetic coefficients are 1-1.5 orders of magnitude higher than those for SBA-15 (pore size 6.0-6.5 nm). Consequently, the sorption equilibrium is established much faster. For the description of the adsorption behavior of TP on SBA-15 intraparticle diffusion models were applied. In comparison with the Boyd and Weber-Morrison model, the Vermeulen approach describes the best fit with the experimental data. The filling of the large mesopores of SBA-15 results in a higher adsorption capacity of TP compared with MCM-41. It is noted, that increase of temperature in the range 273-318 K leads to decrease of the sorption capacity for both silicas. Raise of the temperature during sorption on MCM-41 results in the increase of the contribution of diffusion inside mesopores in comparison with surface diffusion. Sorption ; Mesoporous material ; Diffusion ; Kinetics ; Adsorption ; Mesoporous silica ; Materials science ; MCM-41 ; Kinetic energy ; Chemical engineering ; Chemistry ; Thermodynamics ; Physical chemistry ; Organic chemistry ; Catalysis ; Physics Mesoporous Materials and Catalysis ; Analytical Chemistry and Chromatography ; Zeolite Catalysis and Synthesis
Authors: И. И. Абрамов | В. А. Лабунов | Natallia V. Kalameitsava | Irina A. Romanova | I. Yu. Shcherbakova
Source:  (article, 2022-01-31)
Field: Materials Science — Materials Chemistry

Simulation of various nanoelectronic devices based on 2D materials The development of field-effect transistors (FETs), resonant-tunneling diodes (RTDs), vertical heterostructures and other device structures on the basis of 2D materials is one of the important tasks for producing a new element base for micro and nanoelectronics. The wave function formalism was applied in the development of numerical model of vertical heterostructures based on 2D materials [1, 2]. Combined self-consistent models [3, 4] were adapted for the case of taking into account vertical transport in the conduction band. The influence of various factors on the electric characteristics of the vertical heterostructures based on graphene, h-BN and MoS<sub>2</sub> was investigated with the use of the developed model. The IVcharacteristics of such structures were calculated for different number of layers of 2D materials that forms potential barriers and quantum wells. Comparison of the results of simulation of the investigated structures is carried out. A numerical combined model based on a self-consistent numerical solution of the Schrödinger and Poisson equations in the active region of the device was used to calculate the IV-characteristics of GaN/AlGaN-based RTDs with vertical transport [5, 6]. The proposed model was used to study the effect of the aluminum concentration in the barriers on the IV-characteristics of the considered RTDs. Developed quantum drift-diffusion model of FET based on monolayer graphene was described in detail [7, 8]. The model is based on quantum drift-diffusion approximation of carrier transport. Graphene channel is located between topand back-gate dielectrics. With the use of the model simulation of dual-gate FET with channel width 18 μm was considered. A good agreement with experimental data was obtained for number of applied voltages. Adequacy of the model is confirmed by these calculations. The programs realizing the proposed models were included in the nanoelectronic devices simulation system developed at the BSUIR since 1995 [9, 10]. Heterojunction ; Quantum tunnelling ; Nanoelectronics ; Materials science ; Quantum well ; Graphene ; Diode ; Electric field ; Ballistic conduction ; Poisson's equation ; Optoelectronics ; Nanotechnology ; Physics ; Electron ; Quantum mechanics Graphene research and applications ; Semiconductor Quantum Structures and Devices ; GaN-based semiconductor devices and materials
Authors: Shifeng Zhao | Xin Fan | Zilin Meng | Fengzhu Lv
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Mos42- Intercalated Magnetic Layered Double Hydroxides for Effective Removal and Expedient Recovery of Heavy Metals from Soil Layered double hydroxides ; Heavy metals ; Materials science ; Environmental science ; Chemistry ; Environmental chemistry ; Inorganic chemistry ; Hydroxide Layered Double Hydroxides Synthesis and Applications
Authors: Christoph Helfenritter | Matthias Kind
Source: Crystals (article, 2022-06-20)
Field: Materials Science — Materials Chemistry

Multi-Component Diffusion in the Vicinity of a Growing Crystal Co-crystallization from multi-component solutions occurs in many solids formation processes. The measurement or simulative description of concentration courses in the fluid vicinity of a growing crystalline substrate is difficult for such systems. These are relevant with respect to developing concentrations of crystallizing components at the solid-liquid interface due to diffusion fluxes in the solution. Concentrations may change such that unintended crystalline states can develop. With Fickian multi-component diffusion modeling we are able to simulate the timely evolution of the concentrations in the diffusion boundary layer during crystallization of various solid entities. Not only single solvate crystallization is modeled but also co-crystallization from multi-component solutions with different solvate states. The simulations are run with the assumption that diffusion limitation dominates. However, the model can be easily adapted to integration limitation. The interdependence of two diffusing components is taken into account in Fick’s multicomponent diffusion with a diffusion coefficient between these two components. We show that the consideration of so called cross-diffusion effects between dissolved materials can be neglected during crystallization of single decahydrates and during co-crystallization of anhydrous electrolytes. The presented model is also capable of fitting crystal growth kinetics with single point desupersaturation measurements in a thin film. In addition to the study of the kinetic parameters, the simulation allows the determination of the spatial concentration evolution from the single point concentration measurements. Crystallization ; Diffusion ; Materials science ; Crystal (programming language) ; Component (thermodynamics) ; Thermodynamics ; Chemical physics ; Crystal growth ; Diffusion layer ; Chemistry ; Nanotechnology ; Layer (electronics) ; Computer science ; Physics Crystallization and Solubility Studies ; Chemical and Physical Properties in Aqueous Solutions ; Ionic liquids properties and applications