jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiao-Yong Jin | Taku Izubuchi | Luchang Jin | Xiaoyong Jin | James Osborn | Akio Tomiya
Source: Proceedings of The 38th International Symposium on Lattice Field Theory — PoS(LATTICE2021) (article, 2022-05-16)
Field: Materials Science — Materials Chemistry

HMC with Normalizing Flows We propose using Normalizing Flows as a trainable kernel within the molecular dynamics update of Hamiltonian Monte Carlo (HMC). By learning (invertible) transformations that simplify our dynamics, we can outperform traditional methods at generating independent configurations. We show that, using a carefully constructed network architecture, our approach can be easily scaled to large lattice volumes with minimal retraining effort. The source code for our implementation is publicly available online at https://www.github.com/nftqcd/fthmc. Computer science ; Invertible matrix ; Retraining ; Code (set theory) ; Theoretical computer science ; Source code ; Algorithm ; Monte Carlo method ; Lattice (music) ; Kernel (algebra) ; Statistical physics ; Mathematics ; Programming language ; Discrete mathematics ; Physics Machine Learning in Materials Science ; Quantum many-body systems ; Markov Chains and Monte Carlo Methods
Authors: Muhammad Javed | Naeem Akbar | Ayaz Arif Khan | Muhammad Imran Hamza | Jamal Kazmi | Said Nasir Khisro | Mohd Ambri Mohamed
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Photocatalytic Activity of Sol-Gel Self-Combustion Derived Mcr2o4 (M= Mg, Ni) Spinel Chromites for Photodegradation of Organic Dyes Photodegradation ; Spinel ; Photocatalysis ; Combustion ; Chemistry ; Materials science ; Photochemistry ; Nuclear chemistry ; Environmental chemistry ; Metallurgy ; Catalysis ; Organic chemistry Pigment Synthesis and Properties ; Luminescence Properties of Advanced Materials ; Recycling and utilization of industrial and municipal waste in materials production
Authors: Jonah Weigand‐Whittier | Maria Sedykh | Kai Herz | Jaume Coll‐Font | Anna N. Foster | Elizabeth R. Gerstner | Christopher Nguyen | Moritz Zaiß | Christian T. Farrar | Or Perlman
Source: arXiv (Cornell University) (preprint, 2022-07-22)
Field: Materials Science — Materials Chemistry

Accelerated and Quantitative 3D Semisolid MT/CEST Imaging using a Generative Adversarial Network (GAN-CEST) Purpose: To substantially shorten the acquisition time required for quantitative 3D chemical exchange saturation transfer (CEST) and semisolid magnetization transfer (MT) imaging and allow for rapid chemical exchange parameter map reconstruction. Methods: Three-dimensional CEST and MT magnetic resonance fingerprinting (MRF) datasets of L-arginine phantoms, whole-brains, and calf muscles from healthy volunteers, cancer patients, and cardiac patients were acquired using 3T clinical scanners at 3 different sites, using 3 different scanner models and coils. A generative adversarial network supervised framework (GAN-CEST) was then designed and trained to learn the mapping from a reduced input data space to the quantitative exchange parameter space, while preserving perceptual and quantitative content. Results: The GAN-CEST 3D acquisition time was 42-52 seconds, 70% shorter than CEST-MRF. The quantitative reconstruction of the entire brain took 0.8 seconds. An excellent agreement was observed between the ground truth and GAN-based L-arginine concentration and pH values (Pearson's r &gt; 0.97, NRMSE &lt; 1.5%). GAN-CEST images from a brain-tumor subject yielded a semi-solid volume fraction and exchange rate NRMSE of 3.8$\pm$1.3% and 4.6$\pm$1.3%, respectively, and SSIM of 96.3$\pm$1.6% and 95.0$\pm$2.4%, respectively. The mapping of the calf-muscle exchange parameters in a cardiac patient, yielded NRMSE &lt; 7% and SSIM &gt; 94% for the semi-solid exchange parameters. In regions with large susceptibility artifacts, GAN-CEST has demonstrated improved performance and reduced noise compared to MRF. Conclusion: GAN-CEST can substantially reduce the acquisition time for quantitative semisolid MT/CEST mapping, while retaining performance even when facing pathologies and scanner models that were not available during training. Magnetic resonance imaging ; Generative adversarial network ; Magnetization transfer ; Ground truth ; Chemistry ; Nuclear magnetic resonance ; Artificial intelligence ; Scanner ; Pattern recognition (psychology) ; Nuclear medicine ; Computer science ; Biomedical engineering ; Materials science ; Physics ; Deep learning ; Radiology ; Medicine Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; MRI in cancer diagnosis
Authors: Yilin Wang | Zexi Huang
Source: IOP Conference Series Earth and Environmental Science (article, 2022-04-01)
Field: Materials Science — Materials Chemistry

Fuzz Growth under Fusion Reaction and Estimation of Blanket’s lifespan Abstract Tungsten has been regarded as a candidate of plasma facing material (PFM) in magnetic fusion reactor (MFR) due to its high strength, high thermal conductivity, and low erosion rates. Alpha particles, as the by-product of the D-T fusion reaction, will collide onto the Tungsten divertor and form nanotendril structures called “fuzz” with an estimation of 3.4 MeV energy. In this paper, we simulated by Stopping and Range of Ions in Matter (SRIM) to investigate the diffusing time and damage rate of the alpha particles on Tungsten. To describe the fuzz generation, the concepts in the diffusion model are utilized to describe the fuzz generation with corresponding techniques (e.g., Fick’s Migration Law). Through this diffusion model, we can derive an estimated lifespan for a divertor blanket that matches the design of general fusion reactors. These results pave a path to investigate the irradiation damage for Tungsten in divertor blankets. Divertor ; Blanket ; Tungsten ; Fusion power ; Materials science ; Nuclear engineering ; Diffusion ; Plasma ; Fusion ; Thermal conductivity ; Tokamak ; Atomic physics ; Nuclear physics ; Thermodynamics ; Physics ; Composite material ; Metallurgy ; Engineering Fusion materials and technologies ; Nuclear Materials and Properties ; Nuclear reactor physics and engineering
Authors: Freddy L. Figueira | Alessandro D. Trigilio | Yi‐Yang Wu | Yin‐Ning Zhou | Zheng-Hong Luo | Paul Van Steenberge | Dagmar D’hooge
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Explicit Stochastic Modeling of Termination Chain Length Dependencies for All Disparate Radical Pairs in Single Phase Free Radical Induced Grafting Grafting ; Mathematics ; Chemistry ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Electrospun Nanofibers in Biomedical Applications ; Microplastics and Plastic Pollution
Authors: Qing Long An | Dezhen Chen | Yuyan Hu | Yuheng Feng | Kezhen Qian | Lijie Yin
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Chemistry — Analytical Chemistry

Adsorption of Pyrolysis Oil Model Compound (Phenol) with Plasma-Modified Hydro-Chars and Mechanism Exploration Pyrolysis ; Adsorption ; Mechanism (biology) ; Chemistry ; Phenol ; Chemical engineering ; Organic chemistry ; Engineering ; Philosophy Petroleum Processing and Analysis ; Lubricants and Their Additives
Authors: Heinrich Horacek
Source: Current Applied Polymer Science (article, 2022-04-01)
Field: Materials Science — Polymers and Plastics

Measured and Calculated Expansion of Polystyrene Beads ComprisingFour Blowing Agents in Hot Silicone Bath and in Water Vapor as Well as inExtrusion for Boards Background: The published models were sophisticated and described the expansion in dependence on time only in the first stage. The object was to explain the discrepancy between foaming under pressure release XPS and foaming by heat supply EPS by model calculations. Methods: The rate of expansion of small samples comprising blowing agent and polystyrene was measured by buoyancy in a silicone bath at 110 °C and that of extrusion on photographs of the vol-ume increase after the nozzle. A viscosity model and a diffusion model were established, and exper-imental data were compared with calculated data. Results: The expansion rate in the silicone bath was about 100 times slower than that in extrusion at the same nozzle temperature. The velocity of foaming in the bath by heat supply was observed to be dominated by viscosity and that of foaming under pressure release in extrusion to be stirred by dif-fusion. Calculations according to the viscosity model allowed the description of foaming in silicone, and the diffusion model reproduced the data of extrusion. Conclusion: The common feature of both models was their simplicity. According to the models, the efficiency of blowing agents was only dependent on the molecular weight and on the solubility. The time determining influence on foaming was diffusion in extrusion of XPS and viscosity for expan-sion of EPS in silicone bath and water vapor. Extrusion ; Blowing agent ; Silicone ; Viscosity ; Nozzle ; Materials science ; Diffusion ; Silicone oil ; Polystyrene ; Composite material ; Plastics extrusion ; Thermodynamics ; Polymer ; Polyurethane Polymer Foaming and Composites ; biodegradable polymer synthesis and properties ; Rheology and Fluid Dynamics Studies
Authors: Hirokazu Sato | Akito Tasaki | Ryo Fujita | Nozomu Adachi | Yoshikazu Todaka | Yasuhiro Kobayashi
Source: Journal of the Japan Institute of Metals and Materials (article, 2022-02-13)
Field: Materials Science — Materials Chemistry

Effect of Fe Content on Steady-State Grain Size in Ni-Fe Alloys It is widely known that a steady-state grain size dss obtained by a plastic deformation varies with change in physical properties of a material, such as stacking fault energy ΓSFE, shear modulus G, flow stress σ and magnitude of Burgers vector b. In a previous study, a model has been proposed based on dislocation theory to describe the relationship between dss and physical properties. For pure metals, it has been reported that the variation of dss follows the model. For alloys, although the effect of the normalized stacking fault energy ΓSFE/Gb has been investigated, that of other physical properties such as σ has not been well considered. In this study, physical properties of the Ni-Fe alloys were controlled by changing Fe content, and effect of the physical properties on dss obtained by the High-pressure torsion (HPT) straining was investigated. dss of Ni-Fe alloys became finer with increasing Fe content. This study revealed that decrease in dss of Ni-Fe alloys follow the previous model, which suggested that not only ΓSFE/Gb but also normalized flow stress σ/G affects dss of Ni-Fe alloys. It is presumable that the decrease in ΓSFE/Gb suppresses the recovery of dislocations, and the decrease in inverse of σ/G enhances the introduction of dislocation, which leads to a finer dss in the Ni-Fe alloys. Stacking-fault energy ; Materials science ; Grain size ; Flow stress ; Dislocation ; Burgers vector ; Nanocrystalline material ; Metallurgy ; Torsion (gastropod) ; Severe plastic deformation ; Thermodynamics ; Composite material ; Alloy ; Nanotechnology ; Physics Microstructure and mechanical properties ; Metallurgy and Material Forming ; Advanced materials and composites
Authors: H. S. Refai | A. S. El-Shiekh | E. A. Haggag
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Impact of Adsorption of Rare-Earth Elements on the Structure and Magnetic Parameters of Mg- Nano Ferrite Rare earth ; Adsorption ; Materials science ; Ferrite (magnet) ; Nano- ; Metallurgy ; Composite material ; Chemistry ; Physical chemistry Magnetic Properties and Synthesis of Ferrites ; Magnetic Properties of Alloys ; Advancements in Battery Materials
Authors: Saber Rostamzadeh | Mustafa Sarısaman
Source: arXiv (Cornell University) (preprint, 2022-08-01)
Field: Materials Science — Materials Chemistry

Charge-pseudospin coupled diffusion in semi-Dirac graphene: pseudospin assisted valley transport Modifying the hexagonal lattices of graphene enables the repositioning and merging of the Dirac cones which proves to be a key element in the use of these materials for alternative electronic applications such as valleytronics. Here we study the nonequilibrium transport of carriers within a system containing two Dirac cones in both standard graphene and semi-Dirac graphene. In the latter, the lattice modifications cause the relativistic and parabolic dispersion bands to coexist, furnishing the Fermi surface with a rich pseudospin texture and a versatile Dirac cones separation. We construct a kinetic theory to investigate the carrier diffusion and uncover that the pseudospin index contributes to the particle current and, like the real spin, can induce a magnetoelectric effect, and argue that the pseudospin-charge coupling can be utilized to design a pseudospin filter. We explore the charge dynamics inside a quasi-one-dimensional conductor using the drift-diffusion model and detect the pseudospin accumulation at the sample boundaries. We find that, while, for graphene, the accumulation contributes to an extra voltage drop between the sample interfaces, the semi-Dirac system presents a similar accumulation that is strikingly equipped with valley polarization, signifying an essential tool for the control of valley manipulation and chirality transport using the pseudospin. Graphene ; Condensed matter physics ; Valleytronics ; Dirac fermion ; Charge carrier ; Physics ; Dirac (video compression format) ; Quantum mechanics ; Spintronics ; Ferromagnetism Graphene research and applications ; Quantum and electron transport phenomena ; Topological Materials and Phenomena
Authors: Xintong Li | Zhida Liu | Yihan Liu | Suyogya Karki | Xiaoqin Li | Deji Akinwande | Jean Anne C. Incorvia
Source: arXiv (Cornell University) (preprint, 2022-02-23)
Field: Materials Science — Materials Chemistry

All Electrical Control and Temperature Dependence of the Spin and Valley Hall Effect in Monolayer WSe2 Transistors Heavy metal-based two-dimensional van der Waals materials have a large, coupled spin and valley Hall effect (SVHE) that has potential use in spintronics and valleytronics. Optical measurements of the SVHE have largely been performed below 30 K and understanding of the SVHE-induced spin/valley polarizations that can be electrically generated is limited. Here, we study the SVHE in monolayer p-type tungsten diselenide (WSe2). Kerr rotation (KR) measurements show the spatial distribution of the SVHE at different temperatures, its persistence up to 160 K, and that it can be electrically modulated via gate and drain bias. A spin/valley drift and diffusion model together with reflection spectra data is used to interpret the KR data and predict a lower-bound spin/valley lifetime of 4.1 ns below 90 K and 0.26 ns at 160 K. The excess spin and valley per unit length along the edge is calculated to be 109 per micron at 45 K, which corresponds to a spin/valley polarization on the edge of 6%. These results are important steps towards practical use of the SVHE. Valleytronics ; Condensed matter physics ; Tungsten diselenide ; Spintronics ; Monolayer ; Spin (aerodynamics) ; Spin polarization ; van der Waals force ; Spin Hall effect ; Physics ; Chemistry ; Materials science ; Ferromagnetism ; Nanotechnology ; Transition metal 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; Molecular Junctions and Nanostructures
Authors: Xiaoguang Zhang | Jiexiang Liu | Jihui Ren
Source: Frontiers in Chemistry (article, 2022-08-05)
Field: Materials Science — Materials Chemistry

Structure and release properties of pyrethroid/sulfobutyl ether β-cyclodextrin intercalated into layered double hydroxide and layered hydroxide salt The aim of this study was to realize the intercalation of the pyrethroid pesticides beta-cypermethrin (BCT) and lambda-cyhalothrin (LCT) into ZnAl-layered double hydroxides (LDH) and NiZn-layered hydroxide salt (LHS). BCT (LCT)/SBECD-LDH and BCT (LCT)/SBECD-LHS hybrids were obtained with the aid of sulfobutyl ether β-cyclodextrin (SBECD) through one step method. The hybrids were characterized by powder X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), and thermogravimetry and differential thermal analysis (TGA/DTA). The hybrids based on LHS had larger basal spacing than those on LDH. The LDH-hybrids prepared in N-methylpyrrolidone (NMP) had larger basal spacing than those in ethanol. These results were discussed in terms of the matrix structure and solvent properties. The supramolecular structure of the hybrid was reasonably proposed. Furthermore, the release properties of BCT (LCT) from the hybrids were investigated and discussed in two media. The release rate in pH = 5.0 was slower than that in pH = 6.8. The accumulated release amount of pesticide in pH = 5.0 was lower than that in pH = 6.8. LHS-hybrids synthesized in ethanol exhibit a sustainable release property. These depend on the inclusion complexes' arrangement and release medium. The release kinetic processes could be described by pseudo-second order and parabolic diffusion models. The release behavior can be controlled by adjusting the synthesis conditions and the releasing media. This provides the guidance for the application of SBECD and LDH (LHS) in pesticide formulation. Hydroxide ; Layered double hydroxides ; Salt (chemistry) ; Chemistry ; Cyclodextrin ; Pyrethroid ; Chemical engineering ; Organic chemistry ; Pesticide Layered Double Hydroxides Synthesis and Applications ; Inorganic Chemistry and Materials ; Mesoporous Materials and Catalysis
Authors: Wei Li
Source:  (article, 2022-08-08)
Field: Materials Science — Materials Chemistry

Phase-Field Fracture Simulation of Dual-Cooled Annular Fuel Pellet Abstract The dual-cooled annular nuclear fuel is an advanced design that is expected to greatly lower fuel temperature even under high linear power density, as compared to traditional cylindrical fuel pin. Although fuel temperature can be much lower, the annular pellet also receives much higher neutron fluence, which may induce severe cracking during normal operation. This work deals with quasi-static cracking of dual-cooled annular UO2 pellet under neutron radiation. The analysis is based on the phase-field fracture model coupled with an oxygen diffusion model, heat conduction model and mechanical equilibrium model. The considered thermo-mechanical properties and irradiation behaviors of the nuclear fuel are both temperature and irradiation dependent. Especially, the acceleration of fuel creep due to oxygen redistribution is included. The fracture is represented by a scalar phase-field variable governed by a cohesive phase-field fracture method. These models are numerically implemented in the multi-physics coupling simulation framework MOOSE. For the first time, the diffusion-thermo-mechanical coupled fracture model is applied to the dual-cooled annular UO2 fuel pellet cracking during reactor startup, power ramp and reactor shutdown. Preliminarily, UO2 irradiation creep is found to play an important role on the fuel pellet fragmentation. The developed capability supports interpretation of experimental data and can guide material design of advanced ceramic nuclear fuel. Materials science ; Nuclear engineering ; Creep ; Burnup ; Nuclear fuel ; Spent nuclear fuel ; Pellet ; Composite material ; Mechanics ; Physics ; Engineering Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Thermodynamic and Structural Properties of Metals and Alloys
Authors: Xintong Li | Zhida Liu | Yihan Liu | Suyogya Karki | Xiaoqin Li | Deji Akinwande | Jean Anne C. Incorvia
Source:  (article, 2022-10-03)
Field: Materials Science — Materials Chemistry

Controlling spin and valley hall effect in monolayer WSe2 at elevated temperatures The spin and valley physics in 2-dimensional van der Waals materials provides a unique platform for novel applications in spintronics and valleytronics. 2H phase transition metal dichalcogenides (TMD) monolayers possesses broken inversion symmetry and strong spin-orbit coupling, leading to a coupled spin and valley physics that makes them better candidates for these applications. For practical device applications, spin and valley Hall effect (SVHE) is a good way of charge to spin and charge to valley conversion, making the electrical generation of spin and valley polarization possible. While SVHE has been observed via optical measurements at cryotemperatures below 30 K, the behavior at elevated temperatures and thorough understanding of the data are still lacking. In this work we conduct spatial Kerr rotation (KR) measurements on monolayer tungsten diselenide (WSe<sub>2</sub>) field effect transistors and study the electrical control and temperature dependence of SVHE. We image the distribution of the spin and valley polarization directly and find clear evidence of the spin and valley accumulation at the edges. We show that the SVHE can be electrically modulated by the gate and drain bias, and the polarization persists at elevated temperatures. We then conduct four-port electrical test reflection spectra measurement and use a drift-diffusion model to interpret the data and extract key parameters. A lower-bound spin/valley lifetime is predicted of 40 ns and a mean free path of 240 nm below 90 K. The spin/valley polarization on the edge is calculated to be ~4% at 45 K. WSe<sub>2</sub>-on-hBN samples are prepared as well, and the KR measurements on these samples are discussed. Valleytronics ; Condensed matter physics ; Spin Hall effect ; Spintronics ; Spin polarization ; Point reflection ; Tungsten diselenide ; Monolayer ; Spin pumping ; Materials science ; Physics ; Chemistry ; Transition metal ; Ferromagnetism ; Nanotechnology 2D Materials and Applications ; Perovskite Materials and Applications ; Graphene research and applications