jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Luigi Barletti | Giovanni Nastasi | Claudia Negulescu | Vittorio Romano
Source: Kinetic and Related Models (preprint, 2021-01-01)
Field: Materials Science — Materials Chemistry

Mathematical modelling of charge transport in graphene heterojunctions A typical graphene heterojunction device can be divided into two classical zones, where the transport is basically diffusive, separated by a 'quantum active region' (e.g., a locally gated region), where the charge carriers are scattered according to the laws of quantum mechanics. In this paper we derive a mathematical model of such a device, where the classical regions are described by drift-diffusion equations and the quantum zone is seen as an interface where suitable transmission conditions are imposed that take into account the quantum scattering process. Numerical simulations show good agreement with experimental data. Heterojunction ; Graphene ; Charge (physics) ; Scattering ; Transmission (telecommunications) ; Quantum ; Diffusion ; Charge carrier ; Physics ; Statistical physics ; Condensed matter physics ; Quantum mechanics ; Computer science ; Telecommunications Graphene research and applications ; Quantum and electron transport phenomena ; Advancements in Semiconductor Devices and Circuit Design
Authors: Weiqi Chu | Xiantao Li
Source: Multiscale Modeling and Simulation (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Nonlinear Constitutive Models for Nano-Scale Heat Conduction We present a first-principle based approach that leads from a many-particle description to a nonlinear, stochastic constitutive relation for the modeling of transient heat conduction processes at the nano-mechanical scale. By enforcing statistical consistency, in that the statistics of local energy is consistent with that from an all-atom description, we identify the driving force as well as the model parameters in these generalized constitutive models. The connections to established generalized constitutive relations, including Cattaneo--Vernotte-type models, will be demonstrated. Constitutive equation ; Nonlinear system ; Statistical physics ; Thermal conduction ; Scale (ratio) ; Consistency (knowledge bases) ; Mathematics ; Applied mathematics ; Physics ; Thermodynamics ; Finite element method ; Geometry Thermal properties of materials ; Nonlocal and gradient elasticity in micro/nano structures ; Force Microscopy Techniques and Applications
Authors: Sophie Lauren Mason | John C. Meyer | D. J. Needham
Source: Journal of Engineering Mathematics (preprint, 2021-10-21)
Field: Chemistry — Analytical Chemistry

The development of a wax layer on the interior wall of a circular pipe transporting heated oil: the effects of temperature-dependent wax conductivity Abstract In this paper, we develop and significantly extend the thermal phase change model, introduced in Needham et al. (QJMAM 67:93–125, 2014), describing the process of paraffinic wax layer formation on the interior wall of a circular pipe transporting heated oil, when subject to external cooling. In particular, we allow for the natural dependence of the solidifying paraffinic wax conductivity on local temperature. We are able to develop a complete theory, and provide efficient numerical computations, for this extended model. Comparison with recent experimental observations is made, and this, together with recent reviews of the physical mechanisms associated with wax layer formation provide significant support for the thermal model considered here. Wax ; Thermal conductivity ; Thermal ; Materials science ; Layer (electronics) ; Computation ; Development (topology) ; Mechanics ; Phase change ; Composite material ; Phase (matter) ; Petroleum engineering ; Thermodynamics ; Chemistry ; Engineering ; Computer science ; Physics ; Mathematics ; Organic chemistry Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Heat transfer and supercritical fluids
Authors: Jad Dabaghi | Virginie Ehrlacher | Christoph Strössner
Source: Springer Link (Chiba Institute of Technology) (preprint, 2021-11-22)
Field: Materials Science — Materials Chemistry

Computation of the self-diffusion coefficient with low-rank tensor methods: application to the simulation of a cross-diffusion system Cross-diffusion systems arise as hydrodynamic limits of lattice multi-species interacting particle models. The objective of this work is to provide a numerical scheme for the simulation of the cross-diffusion system identified in [J. Quastel, Comm. Pure Appl. Math., 45 (1992), pp. 623--679]. To simulate this system, it is necessary to provide an approximation of the so-called self-diffusion coefficient matrix of the tagged particle process. Classical algorithms for the computation of this matrix are based on the estimation of the long-time limit of the average mean square displacement of the particle. In this work, as an alternative, we propose a novel approach for computing the self-diffusion coefficient using deterministic low-rank approximation techniques, as the minimum of a high-dimensional optimization problem. The computed self-diffusion coefficient is then used for the simulation of the cross-diffusion system using an implicit finite volume scheme. Diffusion ; Computation ; Self-diffusion ; Diffusion MRI ; Tensor (intrinsic definition) ; Rank (graph theory) ; Statistical physics ; Computer science ; Mathematics ; Physics ; Algorithm ; Thermodynamics ; Geometry ; Medicine ; Combinatorics Block Copolymer Self-Assembly ; Composite Material Mechanics ; Material Dynamics and Properties
Authors: Garikoitz Artola | Javier Aldazabal
Source: Revista de Metalurgia (article, 2021-09-29)
Field: Materials Science — Metals and Alloys

Modelización por diferencias finitas aplicada a la interpretación del agrietamiento asistido por hidrógeno utilizando ensayos virtuales de tracción a baja velocidad de deformación Se han observado distintos patrones de agrietamiento inducido por hidrógeno en dos aceros pertenecientes al mismo grado para el fondeo de estructuras offshore, cuando son ensayados a tracción a baja velocidad de deformación. Se plantea la hipótesis de que este comportamiento se debe a diferencias en la capacidad de atrape de hidrógeno de ambos aceros. De cara a evaluar la factibilidad de esta hipótesis se propone utilizar una nueva estrategia de modelización mediante diferencias finitas. El modelo está diseñado para emular el efecto del hidrógeno difusible y el hidrógeno atrapado en la nucleación y el crecimiento de grietas durante los ensayos referidos y, en consecuencia, durante la vida en servicio. El efecto de las diferencias en la capacidad de atrape de hidrógeno se ha simulado utilizando el modelo de tensión-difusión-resistencia propuesto. En las simulaciones, un mayor contenido en trampas de hidrógeno ha dado lugar a una menor densidad de grietas, mientras que la ausencia de trampas ha dado lugar a una menor densidad de grietas. Estos resultados se alienan con la hipótesis de partida, dado que las variaciones en capacidad de atrape han modificado el número de grietas nucleadas. Humanities ; Physics ; Art Hydrogen embrittlement and corrosion behaviors in metals ; Mechanical stress and fatigue analysis ; Material Properties and Failure Mechanisms
Authors: Peng Lin | Vignesh Vivekanandan | Benjamin Anglin | Clint B. Geller | Anter El‐Azab
Source: Journal of the Mechanics and Physics of Solids (preprint, 2021-08-12)
Field: Materials Science — Materials Chemistry

Incorporating point defect generation due to jog formation into the vector density-based continuum dislocation dynamics approach Dislocation ; Crystallographic defect ; Vacancy defect ; Condensed matter physics ; Materials science ; Dislocation creep ; Drag ; Asymmetry ; Deformation (meteorology) ; Mechanics ; Physics ; Composite material Microstructure and mechanical properties ; Fusion materials and technologies ; High Temperature Alloys and Creep
Authors: Vito Dario Camiola | Giovanni Mascali | Vittorio Romano
Source: Research Square (preprint, 2021-07-12)
Field: Materials Science — Materials Chemistry

Quantum Energy-Transport and Drift-Diffusion Models for Electron Transport in Graphene An Approach by The Wigner Function Graphene ; Electron ; Wigner distribution function ; Diffusion ; Electron transport chain ; Energy transport ; Statistical physics ; Quantum ; Physics ; Function (biology) ; Energy (signal processing) ; Condensed matter physics ; Quantum mechanics ; Engineering physics ; Chemistry Graphene research and applications ; Thermal properties of materials ; Surface and Thin Film Phenomena
Authors: M.A. Lebyodkin | Tatiana Lebedkina
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2021-04-14)
Field: Materials Science — Materials Chemistry

The Portevin-Le Chatelier Effect and Beyond The chapter presents the problem of the complexity of plastic flow in alloys, which is manifested by serrated deformation curves and transient plastic strain localizations. This phenomenon uncovers an inherently collective nature of the dynamics of crystal defects. The chapter discusses the state-of-the art of this research under the angle of distinct regimes of collective dislocation dynamics found in conventional, basically binary alloys, e.g., self-organized criticality, deterministic chaos, or synchronization. It concludes with the formulation of diverse open questions, notably concerning manifestations of the collective dislocation dynamics pertaining to finer scales of plastic deformation processes, as compared to the macroscopic plastic instability. Portevin–Le Chatelier effect ; Psychology ; Materials science ; Dynamic strain aging ; Metallurgy Microstructure and mechanical properties ; Nonlocal and gradient elasticity in micro/nano structures ; Solidification and crystal growth phenomena
Authors: Gobinda Garai | Bankim C. Mandal
Source: arXiv (Cornell University) (preprint, 2021-12-03)
Field: Materials Science — Materials Chemistry

Convergence of substructuring Methods for the Cahn-Hilliard Equation In this paper, we formulate and study substructuring type algorithm for the Cahn-Hilliard (CH) equation, which was originally proposed to describe the phase separation phenomenon for binary melted alloy below the critical temperature and since then it has appeared in many fields ranging from tumour growth simulation, image processing, thin liquid films, population dynamics etc. Being a non-linear equation, it is important to develop robust numerical techniques to solve the CH equation. Here we present the formulation of Dirichlet-Neumann (DN) and Neumann-Neumann (NN) methods applied to CH equation and study their convergence behaviour. We consider the domain-decomposition based DN and NN methods in one and two space dimension for two subdomains and extend the study for multi-subdomain setting for NN method. We verify our findings with numerical results. Cahn–Hilliard equation ; Convergence (economics) ; Von Neumann architecture ; Applied mathematics ; Mathematics ; Dimension (graph theory) ; Neumann boundary condition ; Domain (mathematical analysis) ; Dirichlet boundary condition ; Population ; Mathematical analysis ; Boundary value problem ; Partial differential equation ; Pure mathematics Solidification and crystal growth phenomena ; Advanced Mathematical Modeling in Engineering ; nanoparticles nucleation surface interactions
Authors: Anas El Hamdi
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2021-12-03)
Field: Materials Science — Materials Chemistry

Conversion spin-charge dans les états d'interface Rashba dans LaAlO3/SrTiO3 An emerging field of spintronics, called spin-orbitronics, enables the inter-conversion between charge and spin currents through the spin-orbit coupling (SOC) in non-magnetic materials, which links the spin degree of freedom to the orbital degree of freedom resulting in a preferential directional scattering for electrons of different spins. Recently, a new type of SOC have been discovered relying on the Rashba interaction,which stems for a joint action of the SOC and an electrical built-in potential in two-dimensional electrons systems (2 DES) existing at interfaces of two different materials. A promising system to study the spin to charge conversion is the interface between two band gap insulators like the interface between LaAlO3 /SrTiO3 (LAO/STO) , where a 2DES is created due a polar discontinuity at the interface. This 2 DES at the interface of LAO/STO shows a very strong Rashba spin-orbit interaction raising from the breaking of the inversion symmetry. It appears that due to the high dielectric constant in STO below 30K, we are able to tune our Rashba splitting using an electric field. In this work, I measured a strong spin-to-charge conversion efficiency in LAO/STO thanks to the orbital nature of the spin-to-charge conversion in the 2DES, which I was able to tune thanks to an electrostatic doping. In a second part, I showed that the conversion efficiency in LAO/STO can be anisotropic due to the interplay of a complex multiband effect that appears in particular in transition metal-oxides. Finally, I studied the dynamics of the spin-to-charge conversion in LAO/STO, thanks to the ultrafast demagnetization of a ferromagnetic layer, using various optical method to characterize the spin and charge currents. Condensed matter physics ; Spin (aerodynamics) ; Interface (matter) ; Charge (physics) ; State (computer science) ; Rashba effect ; Materials science ; Spin states ; Physics ; Spintronics ; Ferromagnetism ; Quantum mechanics ; Computer science ; Molecule Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics
Authors: Huichen Chi
Source: Digital Commons - USU (Utah State University) (article, 2021-10-05)
Field: Materials Science — Materials Chemistry

Properties of Rigid Foams for Application as Materials for Light Weight Structures in Space The mechanical and mesoscopic structural properties of rigid cellular foam made of polystyrene have been investigated. Basic properties (e.g., density, total and available porosity, permeability, surface area, isotropicity, and cell size and cell wall thickness distributions) were measured. In most cases, alternative methods were used to determine which methods were most appropriate for the type of samples we studied. Standard compression and deflection mechanical tests were performed. The stress-strain curves and related mechanical properties were found to agree with standard cellular structural models of open-cell foams. We investigated the effects of small (~atm) hydrostatic stress applied to foam samples for long periods of time (~one day). We observed large changes (up to a factor of three) in the stress-strain diagrams, Young's modulus, elastic collapse stress, ultimate strength, resilience, Poisson's ratio, permeability, penetration depth, and available porosity. Effects were most pronounced above 2 atm applied pressure differential, but were observed even for 1 atm loads. Short-term exposure to loads up to ten times as large did not cause comparable changes. These changes were interpreted as resulting from observed changes in the mesoscopic structure occurring near the surface using standard cellular structural models. This work was originally motivated by applications of foam as an inflating agent and structural component of fiber-epoxy composite tubular struts to be used in innovative space structures. The key recommendations of this study, regarding such applications, are to closely monitor the effects on the mechanical properties of polystyrene foam of: (1) cell structure and density inhomogeneities, and (2) pressure differentials which may be encountered during deployment and curing. Space (punctuation) ; Materials science ; Composite material ; Computer science Silicone and Siloxane Chemistry
Authors: Paul G. Richardson
Source: Synfacts (article, 2021-12-17)
Field: Chemistry — Organic Chemistry

Machine-Learning-Based Approach to Expanding SAR Exploration Key words drug discovery - machine learning - structure–activity relationship - aziridines - azetidines - oxetane Oxetane ; Chemistry ; Key (lock) ; Drug discovery ; Artificial intelligence ; Combinatorial chemistry ; Organic chemistry ; Computer science ; Biochemistry Synthesis and Catalytic Reactions ; Chemical Synthesis and Analysis ; Computational Drug Discovery Methods
Authors: Pavlo V. Zadorozhnii | Vadym V. Kiselev | Valeriia V. Pavlova | Александр В. Харченко | Oxana V. Okhtina | I Khazi | A Gadad | R Lamani | B Bhongade | E Taflan | H Bayrak | M Er | Alpay Karaolu | A Bozdeveci | N El-Gohary | M Shaaban | S Cascioferro | B Parrino | G Petri | M Cusimano | D Schillaci | V Di Sarno | S Musella | E Giovannetti | G Cirrincione | P Diana | H Tahtaci | T Karakurt | A Onaran | M Syed | Y Reddy | K Chandrasekhar | Design | H Patel | M Noolvi | N Sethi | S Cameotra | S Makwane | R Dua | M Fascio | C Seplveda | E Damonte | N ; D'accorso | A Cristina | D Leonte | L Vlase | L Bencze | S Imre | G Marc | B Apan | C Mogoan | V Zaharia | Z Li | L Hu | X Wang | Z Zhou | L Deng | Y Xu | L Zhang | M Miller | J Banville | T Friends | M Gagnon | J Hangeland | J.-F Lavalle | A Martel | H O'grady | R Rmillard | E Ruediger | F Tremblay | S Posy | N Allegretto | V Guarino | D Harden | T Harper | K Hartl | J Josephs | S Malmstrom | C Watson | Y Yang | G Zhang | P Wong | J Yang | M Bouvier | D Seiffert | R Wexler | R Lawrence | E Priestley | A Marinier | A Sara | F Omidreza | I Aida | Z Afsaneh | K Mahsima | M Mohammad
Source: Biointerface Research in Applied Chemistry (article, 2021-03-22)
Field: Chemistry — Organic Chemistry

N-(5-Morpholino-2-arylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)carboxamides as Potential Fer/FerT Kinase Inhibitors. Homology Modeling, Molecular Docking Studies and In Silico ADMET Profiling This study has comparatively evaluated the degree of affinity of N-(5-morpholino-2-arylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)carboxamides 2a-f and 6-(4-isopropylphenyl)-2-(4-((4-methylpiperazin-1-yl)methyl)piperidin-1-yl)imidazo[2,1-b][1,3,4]thiadiazole (E260) to Fer kinase using molecular modeling methods. The Fer kinase model has been generated by homology modeling. It has been shown that compounds 2a-f predominantly form stronger complexes with this enzyme than the reference drug E260. In silico ADMET prediction of the properties of compounds 2a-f and E260 has been carried out. Comparative analysis of the obtained results has shown that compounds 2a-f are not inferior to the reference drug - E260 and even surpass it in most parameters. All examined compounds 2a-f have shown good results under in silico experimental conditions and can be recommended for further study on tumor cell cultures. In silico ; Homology modeling ; Chemistry ; Morpholino ; Molecular model ; Docking (animal) ; Kinase ; Stereochemistry ; Enzyme ; Computational biology ; Biochemistry ; Biology ; Zebrafish ; Medicine ; Gene Quinazolinone synthesis and applications ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Xingmiao Zhang | Wei Zhang | Wei Li
Source: Applied Chemical Engineering (article, 2021-11-03)
Field: Materials Science — Materials Chemistry

Synthesis and application of carbon-based hollow nanomaterials Carbon-based hollow nanomaterials have recently become one of the hot research topics because of their unique structures, outstanding physicochemical properties and potential applications. The design and synthesis of novel carbon-based hollow nanomaterials have important scientific significance and wide application value. The recent researches on designing of synthesis, structure, function and application of carbon-based hollow nanomaterials are reviewed. The common synthesis strategies of carbon- based hollow nanomaterials are briefly introduced. It is described in detail about the structural designing, material functionalization and main applications of carbon-based hollow nanomaterials. At the end of this review, the current challenges as well as opportunities in the synthesis and application of carbon-based hollow nanomaterials are discussed. Nanomaterials ; Nanotechnology ; Carbon fibers ; Materials science ; Composite number Graphene research and applications ; Catalytic Processes in Materials Science ; Supercapacitor Materials and Fabrication
Authors: Lesley Tobin
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2021-07-13)
Field: Materials Science — Materials Chemistry

NanoSafety Cluster Newsletter issue 23 The 23rd issue of the NSC Newsletter brings you an in depth report on the sessions that took place during The Venice Training School: 10 Years of Nanosafety Training from Basic Science to Risk Governance. Following this, you can find reports on a large number of NSC Projects including the NMBP-13, 14, 15 and 16 initiatives, among many others. In other news, there are items from the new micro and nano plastics projects. There is also a call for papers for a special issue of NanoImpact, as well as Frontiers of Nanotechnology and Toxicology. Cluster (spacecraft) ; Computer science Quantum Dots Synthesis And Properties
Authors: Xian‐Sen Huo | Yufeng Ma | Zhi-Ru Chen | Lili Yuan | Xiaolan Zheng | Xiong-Li Li | Fengting Liang | Wen‐Wei You | Pei‐Liang Zhao
Source: Research Square (preprint, 2021-02-20)
Field: Chemistry — Organic Chemistry

One-pot, multi-component synthesis of novel 2-amino-[1,2,4]triazolo[1,5-a] pyrimidine-6-carboxamide derivatives as antiproliferative agents&amp;nbsp; Abstract A novel series of 2-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide derivatives has been achieved successfully via an efficient one-pot three-component Biginelli-like heterocyclization reaction between different benzaldehydes, 1H-1,2,4-triazole-3,5-diamine, and N -substituted acetoacetamides in the presence of p-toluenesulfonic acid as a catalyst. Moreover, the effects of different conditions on the reaction were well investigated. In addition, cancer cell growth inhibition activity for these target compounds was also explored, and analogue 5l demonstrated the most potent cytotoxic activity against different cancer cells. These finds indicat that 2-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide core could be well worth further optimization as a potential scaffold for development of anticancer agents. Pyrimidine ; Chemistry ; Carboxamide ; Combinatorial chemistry ; Stereochemistry Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis and Biological Evaluation