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DOE OSTI2021

Directing the far-from-equilibrium assembly of nanoparticles in confined liquid crystals by hydrodynamic fields

The assembly of nematic colloids relies on long-range elastic interactions that can be manipulated through external stimuli. Confinement and the presence of a hydrodynamic field alter the defect structures and the energetic interactions between the particles. Here, the assembly landscape of nanoparticles embedded in a nematic liquid crystal confined in a nanochannel under a pressure-driven flow is determined. The dynamics of the liquid crystal tensor alignment field is determined through a Poisson-Bracket framework, namely the Stark–Lubensky equations, coupled with the zero-Reynolds momentum equations and the liquid crystal Landau-de Gennes free energy functional. A second order semi-implicit time integration and a three-dimensional Galerkin finite element method are used to resolve flow and nematic fields under several conditions. In general, the zero Reynolds flow displaces the defects around the particles in the upstream direction and renders the surface anchoring ineffective when the flow strength dominates over the nematic elasticity. More importantly, the potential of mean force for particle assembly is non-monotonic independent of surface anchoring. Our results show that the confinement length scale determines the repulsion/attraction transition between colloids, while the flow strength modifies the static defect structure surrounding the particles and determines the magnitude of the energetic barrier for successful assembly. In the attractive regime, the particles move at different rates through the nematic until one particle eventually catches up with the other. This process occurs against or along the direction of flow depending on the flow strength. Ultimately, these results provide a template for engineering and controlling the transport and assembly of nanoparticles under far-from equilibrium conditions in anisotropic media.

36 MATERIALS SCIENCE↗

DOE OSTI2024

An analysis of parameters affecting ampacity in aircraft bipolar MVDC power cables via coupled electrical, thermal, and computational fluid dynamic modelling

Abstract The next generation of aircraft, including more electric aircraft and all‐electric aircraft (AEA), requires electric power systems with high power density and low system mass specifications. Increasing the voltage of the system to the range of a few kV, medium voltage (MV), is a reasonable approach to achieving high‐power‐density and low‐system‐mass EPSs for aircraft applications. Higher voltages, however, pose many challenges for aviation MV power cables such as arcs and arc tracking, partial discharges (PDs), and thermal management. In this regard, thermal management is more challenging since heat transfer by convection is greatly reduced at wide‐body aircraft's cruising altitudes due to the reduced air pressure. In this paper, a finite element method (FEM) model is developed in COMSOL Multiphysics for an aircraft bipolar MVDC (±5 kV) power cable. Using the model, the maximum permissible cable current at a low pressure of 18.8 kPa (at an altitude of 12.2 km from sea level, the usual cruising altitude for wide‐body aircraft) is calculated. Also, an analytical model is developed based on analytical and proven empirical correlations governing conductive, radiative, and convective heat transfers at the steady state to estimate the ampacity of the bipolar cable system at reduced pressure. It was shown that the proposed analytical model can be used for atmospheric pressure and systems with a larger number of poles, expanding its range of applications. The results of the FEM and analytical models correlate at wide ranges of parameters such as ambient temperature, duct size, distance between the positive and negative pole cables, and the overall diameter of the cables. The influence of horizontal and vertical arrangement of poles is included in the analytical model. The results of this study can be used to design bipolar MVDC power cable systems for the envisaged wide‐body AEA.

Azizi, Arian↗

DOE OSTI2017

RF wave simulation for cold edge plasmas using the MFEM library

A newly developed generic electro-magnetic (EM) simulation tool for modeling RF wave propagation in SOL plasmas is presented. The primary motivation of this development is to extend the domain partitioning approach for incorporating arbitrarily shaped SOL plasmas and antenna to the TORIC core ICRF solver, which was previously demonstrated in the 2D geometry [S. Shiraiwa, et. al., “HISTORIC: extending core ICRF wave simulation to include realistic SOL plasmas”, Nucl. Fusion in press], to larger and more complicated simulations by including a 3D realistic antenna and integrating RF rectified sheath potential model. Such an extension requires a scalable high fidelity 3D edge plasma wave simulation. We used the MFEM [http://mfem.org], open source scalable C++ finite element method library, and developed a Python wrapper for MFEM (PyMFEM), and then a radio frequency (RF) wave physics module in Python. This approach allows for building a physics layer rapidly, while separating the physics implementation being apart from the numerical FEM implementation. An interactive modeling interface was built on pScope [S Shiraiwa, et. al. Fusion Eng. Des. 112, 835] to work with an RF simulation model in a complicated geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

An implicit-explicit time splitting strategy for the far SOL plasma fluid model with DG-FEM discretization

We consider a far scrape-off layer (SOL) plasma fluid model of ions that is governed by a Braginskiitype model: a one-dimensional, nonlinear system of advection-diffusion equations coupled with a diffusion equation for neutral particles. Our motivation for studying this system arises from the coupling between the edge plasma and radio-frequency (RF) heating, where solving a far SOL plasma fluid model provides critical insights into edge plasma dynamics. Numerical simulations of plasma fluid models require advanced computational techniques to achieve both efficiency and accuracy, especially when resolving the boundary layer in magnetically confined plasmas. In this work, we propose an implicit-explicit time operator splitting strategy that allows for an efficient solution algorithm, where the diffusive terms are treated semi-implicitly requiring only a linear solve, while the advection part is handled explicitly using a strong-stability-preserving Runge-Kutta (SSP-RK3) scheme. This leads to a fully decoupled system in which the diffusion and advection sub-problems can be solved separately, simplifying the overall solution procedure and allowing for efficient parallelization, which is particularly relevant for exploring the impact of RF heating on the SOL plasma. The main challenge of the discretization is due to the strong coupling between diffusion and advection, particularly through the boundary conditions. This makes implementation of such a scheme in an accurate and stable manner nontrivial. We discuss in detail how to split the equations and manage boundary conditions to maintain stability and well-posedness for each subsystem. We also describe a spatial discretization approach, based on the discontinuous Galerkin finite element method (DG-FEM) and present numerical results for a one-dimensional system.

Burkovska, Olena [ORNL] (ORCID:0000000163101130)↗

DOE OSTI2026

MAPS: the MFEM Anisotropic Plasma Solver

Simulating magnetically confined fusion plasmas presents a uniquely challenging problem due to the nonlinear anisotropic heat conduction. We introduce the MAPS (MFEM Anisotropic Plasma Solver) tool, which uses a high-order finite element method to compute transport solutions on unstructured meshes. We show results for a set of three 2-D verification tests, two of which demonstrate the expected convergence properties for various mesh resolutions and polynomial degrees. We then discuss the convergence rate for the third test.

Barnett, Rhea [ORNL] (ORCID:0000000317527979)↗

DOE OSTI2015

Interface nano-confined acoustic waves in polymeric surface phononic crystals

The impulsive acoustic dynamics of soft polymeric surface phononic crystals is investigated here in the hypersonic frequency range by near-IR time-resolved optical diffraction. The acoustic response is analysed by means of wavelet spectral methods and finite element modeling. An unprecedented class of acoustic modes propagating within the polymer surface phononic crystal and confined within 100 nm of the nano-patterned interface is revealed. The present finding opens the path to an alternative paradigm for characterizing the mechanical properties of soft polymers at interfaces and for sensing schemes exploiting polymers as embedding materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Thermal management and prototype testing of Compton scattering X-ray beam position monitor for the Advanced Photon Source Upgrade

Accurate and stable x-ray beam position monitors (XBPMs) are key elements in obtaining the desired user beam stability in the Advanced Photon Source Upgrade. In the next-generation XBPMs for the canted-undulator front ends, where two undulator beams are separated by 1.0 mrad, the lower beam power (<10 kW) per undulator allows us to explore lower-cost solutions based on Compton scattering from a diamond placed edge-on to the x-ray beam. Because of the high peak power density of the x-ray beams, this diamond experiences high temperatures and has to be clamped to a water-cooled heat spreader using thermal interface materials (TIMs), which play a key role in reducing the temperature of the diamond. To evaluate temperature changes through the interface via thermal simulations, the thermal contact resistance (TCR) of TIMs at an interface between two solid materials under even contact pressure must be known. This paper addresses the TCR measurements of several TIMs, including gold, silver, pyrolytic graphite sheet, and 3D graphene foam. In addition, a prototype of a Compton-scattering XBPM with diamond blades was installed at APS Beamline 24-ID-A in May 2015 and has been tested. This study presents the design of the Compton-scattering XBPM, and compares thermal simulation results obtained for the diamond blade of this XBPM by the finite element method with in situ empirical measurements obtained by using reliable infrared technology.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Gunn threshold voltage characterization in GaAs devices with wedge-shaped tapering

Here, we fabricate gallium arsenide-based devices with a wedge-shaped tapering region connected to a rectangular-shaped region and measure the threshold voltage required to trigger the Gunn effect. The threshold voltage reduction is attributed to the focusing of the electric field toward the narrower end of the device and is effective when the device has a steep enough tapering. We also model the electric field profile for the tapered devices using an intuitive graphical approach and the finite element method and provide estimates for the threshold voltages of tapered devices. Finally, we compare the estimates to the measured values and provide possible reasons for the discrepancies. We believe the capability of threshold voltage reduction with the wedge-shaped tapering design could be useful in device applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Droplet formation simulation using mixed finite elements

Droplet formation happens in finite time due to the surface tension force. The linear stability analysis is useful to estimate the size of a droplet but fails to approximate the shape of the droplet. This is due to a highly nonlinear flow description near the point where the first pinch-off happens. A one-dimensional axisymmetric mathematical model was first developed by Eggers and Dupont [“Drop formation in a one-dimensional approximation of the Navier–Stokes equation,” J. Fluid Mech. 262, 205–221 (1994)] using asymptotic analysis. This asymptotic approach to the Navier–Stokes equations leads to a universal scaling explaining the self-similar nature of the solution. Numerical models for the one-dimensional model were developed using the finite difference [Eggers and Dupont, “Drop formation in a one-dimensional approximation of the Navier–Stokes equation,” J. Fluid Mech. 262, 205–221 (1994)] and finite element method [Ambravaneswaran et al., “Drop formation from a capillary tube: Comparison of one-dimensional and two-dimensional analyses and occurrence of satellite drops,” Phys. Fluids 14, 2606–2621 (2002)]. The focus of this study is to provide a robust computational model for one-dimensional axisymmetric droplet formation using the Portable, Extensible Toolkit for Scientific Computation. The code is verified using the Method of Manufactured Solutions and validated using previous experimental studies done by Zhang and Basaran [“An experimental study of dynamics of drop formation,” Phys. Fluids 7, 1184–1203 (1995)]. The present model is used for simulating pendant drops of water, glycerol, and paraffin wax, with an aspiration of extending the application to simulate more complex pinch-off phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Solid-state synthesis of UV-plasmonic Cr2N nanoparticles

Materials that exhibit plasmonic response in the UV region can be advantageous for many applications, such as biological photodegradation, photocatalysis, disinfection, and bioimaging. Transition metal nitrides have recently emerged as chemically and thermally stable alternatives to metal-based plasmonic materials. However, most free-standing nitride nanostructures explored so far have plasmonic responses in the visible and near-IR regions. Herein, we report the synthesis of UV-plasmonic Cr2N nanoparticles using a solid-state nitridation reaction. The nanoparticles had an average diameter of 9 ± 5 nm and a positively charged surface that yields stable colloidal suspension. The particles were composed of a crystalline nitride core and an amorphous oxide/oxynitride shell whose thickness varied between 1 and 7 nm. Calculations performed using the finite element method predicted the localized surface plasmon resonance (LSPR) for these nanoparticles to be in the UV-C region (100–280 nm). While a distinctive LSPR peak could not be observed using absorbance measurements, low-loss electron energy loss spectroscopy showed the presence of surface plasmons between 80 and 250 nm (or ∼5 to 15 eV) and bulk plasmons centered around 50–62 nm (or ∼20 to 25 eV). Plasmonic coupling was also observed between the nanoparticles, resulting in resonances between 250 and 400 nm (or ∼2.5 to 5 eV).

Chemistry↗

DOE OSTI2023

Capacitance–voltage modeling of mid-wavelength infrared nBn detectors

Capacitance–voltage measurements are a powerful technique to determine doping profiles of semiconductor pn junctions and Schottky barrier diodes. The measurements were recently extended to III-V-based mid-wavelength nBn infrared detectors, and absorber doping densities have been extracted using the widely accepted Schottky approximation, where the potential drop across the device is assumed to be across the depleting absorber layer. However, this approach is limited to when the absorber region of the nBn is under high reverse bias and thus is only able to extract the absorber region doping profile. Here, we introduce a semi-analytical model that is capable of extracting barrier dopant polarity, doping concentration, and thickness, as well as contact and absorber layer doping concentrations, all from a capacitance–voltage measurement. Rather than solely considering the potential drop across the depleting layers, it considers the potential drop across the accumulating layer as well. This negative charge accumulation occurs for the contact and absorber layers in the case of reverse and forward biases, respectively. This allows for a single model to be applied to a capacitance–voltage curve at forward and reverse biases and it can provide regions of bias where the absorber transitions from depletion to accumulation. We compare the agreement of the semianalytical model with modeling results from commercially available finite element method software and experimental capacitance–voltage data. Finally, we show that the method is consistent with the Schottky approximation of extracting absorber doping densities at high reverse bias and discuss the model's limitations.

Physics↗

DOE OSTI2024

Sprain energy consequences for damage localization and fracture mechanics

The 2023 smooth Lagrangian Crack-Band Model (slCBM), inspired by the 2020 invention of the gap test, prevented spurious damage localization during fracture growth by introducing the second gradient of the displacement field vector, named the “sprain,” as the localization limiter. The key idea was that, in the finite element implementation, the displacement vector and its gradient should be treated as independent fields with the lowest ( C 0 ) continuity, constrained by a second-order Lagrange multiplier tensor. Coupled with a realistic constitutive law for triaxial softening damage, such as microplane model M7, the known limitations of the classical Crack Band Model were eliminated. Here, we show that the slCBM closely reproduces the size effect revealed by the gap test at various crack-parallel stresses. To describe it, we present an approximate corrective formula, although a strong loading-path dependence limits its applicability. Except for the rare case of zero crack-parallel stresses, the fracture predictions of the line crack models (linear elastic fracture mechanics, phase-field, extended finite element method (XFEM), cohesive crack models) can be as much as 100% in error. We argue that the localization limiter concept must be extended by including the resistance to material rotation gradients. We also show that, without this resistance, the existing strain-gradient damage theories may predict a wrong fracture pattern and have, for Mode II and III fractures, a load capacity error as much as 55%. Finally, we argue that the crack-parallel stress effect must occur in all materials, ranging from concrete to atomistically sharp cracks in crystals.

Science & Technology - Other Topics↗

DOE OSTI2015

DNS of turbulent flow with hemispherical wall roughness

The present study of the effect of roughness density on the mean flow turbulence parameters is motivated by the need for new generation of boundary conditions for multiphase computational multiphase fluid dynamics (CMFD) models applied to boiling flows. Effect of roughness element density on the turbulent flow in a channel is quantified through direct numerical simulations (DNSs). The Navier--Stokes equations are solved using finite element method and bubbles are approximated as rigid near-hemispherical obstacles at the wall. Six different cases were analysed including channel flow with smooth wall and channel flow with rough wall for five different bubble nucleation site densities. Friction factor and the law of the wall was calculated and compared with the previously published results. Existing correlations for nucleating bubble site density dependency on a wall heat flux were used to obtain a relation between the heat flux and the friction factor, leading to the law of the wall dependency on the heat flux. This separate effect study provides new guidelines on how the heat flux in subcooled boiling regime affects the turbulence behaviour near the wall and guides the computational fluid dynamics model development for boiling two-phase flows.

Mechanics↗

DOE OSTI2014

Inter-strand current sharing and ac loss measurements in superconducting YBCO Roebel cables

A Roebel cable, one twist pitch long, was modified from its as-received state by soldering copper strips between the strands to provide inter-strand connections enabling current sharing. Various DC transport currents (representing different percentages of its critical current) were applied to a single strand of such a modified cable at 77 K in a liquid nitrogen bath. Simultaneous monitoring of I–V curves in different parts of the strand as well as in its interconnections with other strands was made using a number of sensitive Keithley nanovoltmeters in combination with a multichannel high-speed data acquisition card, all controlled via LabView software. Current sharing onset was observed at about 1.02 of strand I c . At a strand current of 1.3I c about 5% of the current was shared through the copper strip interconnections. A finite element method modeling was performed to estimate the inter-strand resistivities required to enable different levels of current sharing. The relative contributions of coupling and hysteretic magnetization (and loss) were compared, and for our cable and tape geometry, and at dB/dt=1 T s -1 , and our inter-strand resistance of 0.77 mΩ, (enabling a current sharing of 5% at 1.3I c ) the coupling component was 0.32% of the hysteretic component. However, inter-strand contact resistance values of 100–1000 times smaller (close to those of NbTi and Nb 3 Sn based accelerator cables) would make the coupling components comparable in size to the hysteretic components.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Inter-strand current sharing and ac loss measurements in superconducting YBCO Roebel cables

36 MATERIALS SCIENCE↗

DOE OSTI2018

Characterization of the arc in crossflow using a two-temperature nonequilibrium plasma flow model

Diverse industrial applications such as circuit breakers and wire arc spraying involve the interaction between an electric arc and a stream of gas impinging perpendicular to it, a configuration commonly referred to as the arc in crossflow. The arc in crossflow is simulated using a three-dimensional time-dependent two-temperature (heavy-species and electrons) plasma flow model to better capture plasma-gas interactions and deviations from Local Thermodynamic Equilibrium (LTE). The coupled fluid-electromagnetic flow model is solved in a monolithic manner using Variational Multiscale Finite Element Method. Simulation findings are validated with experimental findings and contrasted against results obtained with a LTE model. Results from the two-temperature model corroborate experimental observations while providing quantification of the deviation between heavy-species and electron temperatures. The model is used to characterize the arc in crossflow as a function of the Reynolds and Enthalpy dimensionless numbers, which encapsulate the inter-dependence among the main parameters total current, inflow velocity, and inter-electrode spacing. Furthermore, the characterization revealed the behavior of arc shape, voltage drop, arc power, the degree of nonequilibrium, as well as the characteristic plasma front thickness, with varying controlling parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Spin wave modes in a cylindrical nanowire in crossover dipolar-exchange regime

Nanoscale magnetic systems have been studied extensively in various geometries, such as wires of different cross-sections, arrays of wires, dots, rings, etc. Such systems have interesting physical properties and promising applications in advanced magnetic devices. Uniform magnetic nanowires are the basic structures which were broadly investigated. However, some of their dynamical properties, like: (anti)crossing between the spin wave modes and impact of the magnetic field on the spin wave spectrum, still need to be exploited. We continue this research by investigation of the spin wave dynamics in solid Ni nanowire of the circular cross-section. We use two approaches: semi-analytical calculations and numerical computations based on the finite element method. We solve coupled Landau-Lifshitz and Maxwell equations and consider both dipolar and exchange interactions. We identify the dispersion brunches and their (anti)crossing by plotting the spatial profiles of spin wave amplitudes and magnetostatic potential. We also check how we can tune the spectrum of the modes by application of the external magnetic field and how it affects the modes and their dominating type of interaction.

magnonics↗

DOE OSTI2022

Three-dimensional modelling of a self-sustained atmospheric pressure glow discharge

The atmospheric pressure glow discharge (APGD) is a relatively simple and versatile plasma source used in diverse applications. Stable APGD operation at high currents, generally a challenge due to instabilities leading to glow-to-arc transition, has been demonstrated using actively-controlled cathodic cooling. This article presents the computational modelling and simulation of a self-sustained direct-current APGD in helium within a 10 mm pin-to-plate inter-electrode gap for currents ranging from 4 to 40 mA. The APGD model is comprised of the conservation equations for total mass, chemical species, momentum, thermal energy of heavy-species and of free electrons, and electric charge. The model equations are discretized using a nonlinear variational multi-scale finite element method that has demonstrated superior accuracy in other plasma flow problems, on a temporal and three-dimensional computational domain suitable to unveil the potential occurrence of instabilities. Modelling results show good agreement with experimental measurements of voltage drop and the same trend but higher values of temperature. The higher temperatures obtained by the simulations appear to be due to the absence of a near-cathode heat dissipation model. Here, the results also reveal that the distribution of electron density and of the ratio of atomic helium ions to total ions transitions from monotonically increasing away from the cathode to presenting a minimum near the centre of the gap with increasing current.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

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