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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2016

A hybridized discontinuous Galerkin method on mapped deforming domains

Here in this paper we present a hybridized discontinuous Galerkin (HDG) discretization for unsteady simulations of convection-dominated flows on mapped deforming domains. Mesh deformation is achieved through an arbitrary Lagrangian-Eulerian transformation with an analytical mapping. We present details of this transformation applied to the HDG system of equations, with focus on the auxiliary gradient equation, viscous stabilization, and output calculation. We discuss conditions under which optimal unsteady output convergence rates can be attained, and we show that both HDG and discontinuous Galerkin (DG) achieve these rates in advection-dominated flows. Results for scalar advection-diffusion and the Euler equations verify the implementation of the mesh motion mapping for both discretizations, show that HDG and DG yield similar results on a given mesh, and demonstrate differences in output convergence rates depending on the choice of HDG viscous stabilization. We note that such similar results bode well for HDG, which has fewer globally-coupled degrees of freedom compared to DG. A simulation of the unsteady compressible Navier-Stokes equations demonstrates again very similar results for HDG and DG and illustrates a pitfall of using steady-state adapted meshes for accurate unsteady simulations.

42 ENGINEERING↗
DOE OSTI2024

Thermal Analysis of the Sirius-3 Nuclear Propulsion Fuel Experiments

To support long space missions, NASA is designing and testing different fuels for nuclear thermal propulsion. These designs include a number ceramic metallic fuels which are to be irradiated in the Tranisent Test Reactor to test the fuel’s performance at protypical conditions. The irradiation campaign of these fuels is referred to as the Sirius experiments, and includes single and stacked experiment samples. In this paper we present the thermal analysis of the Sirius-3 experiment. For this analysis, temperatures from a Bison finite element model are compared to the temperatures obtained from an experiment thermocouple where good agreement between the two are found. Because agreement of the thermocouple and Bison finite element model, insight into the heat flow is provided to experimenters as they design future experiments. As an example of this insight, the rods through the fuel specimen as shown in Sirius A and B [1] were removed and replaced with hold down rings for the Sirius-2C

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2015

Material Assessment for ITER's Collective Thomson Scattering first mirror

The International Thermonuclear Energy Reactor (ITER) Collective Thomson Scattering (CTS) system is a diagnostic instrument that measures plasma density and velocity through Thomson scattering of microwave radiation. Some of the key components of the CTS are quasi-optical mirrors that are used to produce astigmatic beam patterns, which have impact on the strength and spatial resolution of the diagnostic signal. The mirrors are exposed to neutron radiation, which may alter the quality of the signal received. In this work, three different materials (molybdenum (Mo), stainless steel 316 (SS-316) and tungsten (W)) are considered for the first mirror of the CTS. The objective is to access which of the material studied are best suited for this mirror, considering different neutron radiation loads simulated scenarios defined by ITER, based on the resultant stresses and temperature distributions. For it, the neutron irradiation, and subsequent heat-load on the mirrors are simulated using the Monte Carlo N-Particle (MCNP) code. Based on the MCNP heat-load results, transient thermal-structural Finite Element Analysis (FEA) of the mirror over a 400 s discharge, with and without cooling on the rear side, are conducted using in commercial FEA software ANSYS. Results show that of the tested materials Mo and W are the most suitable material for this application. Even though, this study does not yet consider the variation of the material properties with temperature, it presents a quick initial satisfactory assessment that may be considered in subsequent and more complex analysis. (authors)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Effect of process parameters on hardness, temperature profile and solidification of different layers processed by direct metal laser sintering (DMLS)

In DMLS process objects are fabricated layer by layer from powdered material by melting induced by a controlled laser beam. Metallic powder melts and solidifies to form a single layer. Solidification map during layer formation is an important route to characterize micro-structure and grain morphology of sintered layer. Generally, solidification leads to columnar, equiaxed or mixture of these two types grain morphology depending on solidification rate and thermal gradient. Eutectic or dendritic structure can be formed in fully equiaxed zone. This dendritic growth has a large effect on material properties. Smaller dendrites generally increase ductility of the layer. Thus, materials can be designed by creating desired grain morphology in certain regions using DMLS process. To accomplish this, hardness, temperature distribution, thermal gradient and solidification cooling rate in processed layers will be studied under change of process variables by using finite element analysis, with specific application to Ti-6Al-4V.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The statistical multifragmentation model: Origins and recent advances

We review the Statistical Multifragmentation Model (SMM) which considers a generalization of the liquid-drop model for hot nuclei and allows one to calculate thermodynamic quantities characterizing the nuclear ensemble at the disassembly stage. We show how to determine probabilities of definite partitions of finite nuclei and how to determine, through Monte Carlo calculations, observables such as the caloric curve, multiplicity distributions, heat capacity, among others. Some experimental measurements of the caloric curve confirmed the SMM predictions of over 10 years before, leading to a surge in the interest in the model. However, the experimental determination of the fragmentation temperatures relies on the yields of different isotopic species, which were not correctly calculated in the schematic, liquid-drop picture, employed in the SMM. This led to a series of improvements in the SMM, in particular to the more careful choice of nuclear masses and energy densities, specially for the lighter nuclei. With these improvements the SMM is able to make quantitative determinations of isotope production. We show the application of SMM to the production of exotic nuclei through multifragmentation. These preliminary calculations demonstrate the need for a careful choice of the system size and excitation energy to attain maximum yields.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Pseudospectral Maxwell solvers for an accurate modeling of Doppler harmonic generation on plasma mirrors with particle-in-cell codes

With the advent of petawatt class lasers, the very large laser intensities attainable on target should enable the production of intense high-order Doppler harmonics from relativistic laser-plasma mirror interactions. At present, the modeling of these harmonics with particle-in-cell (PIC) codes is extremely challenging as it implies an accurate description of tens to hundreds of harmonic orders on a broad range of angles. In particular, we show here that due to the numerical dispersion of waves they induce in vacuum, standard finite difference time domain (FDTD) Maxwell solvers employed in most PIC codes can induce a spurious angular deviation of harmonic beams potentially degrading simulation results. This effect was extensively studied and a simple toy model based on the Snell-Descartes law was developed that allows us to finely predict the angular deviation of harmonics depending on the spatiotemporal resolution and the Maxwell solver used in the simulations. Our model demonstrates that the mitigation of this numerical artifact with FDTD solvers mandates very high spatiotemporal resolution preventing realistic three-dimensional (3D) simulations even on the largest computers available at the time of writing. Finally, we finally show that nondispersive pseudospectral analytical time domain solvers can considerably reduce the spatiotemporal resolution required to mitigate this spurious deviation and should enable in the near future 3D accurate modeling on supercomputers in a realistic time to solution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Unitary Bethe-Salpeter Methods in Two- and Three-Body Systems

The study of resonances, unstable particles formed in particle scattering, is motivated by the questions about the strong interaction and the composition of hadrons. In order to advance this study in the intermediate energy region, a variety of techniques are used. In this thesis, we present work done on two different analyses that use the principle of unitarity and the Bethe-Salpeter equation to study the resonances Lambda(1405), Sigma(1385), and a1(1260). Firstly, we perform a simultaneous analysis of Sand P-waves of the Strangeness = -1 two-body meson-baryon scattering amplitude using all low-energy data. For the first time, differential cross section data are included for chiral unitary coupled-channel models. From this model, S- and P-wave amplitudes are extracted and we observe both well-known I(JP)=0(1/2^-) S-wave states as well as a new I(JP)=1(1/2^+) state absent in quark models and lattice QCD results. Multiple statistical and phenomenological tests suggest that, while the data clearly require an I =1 P-wave resonance, the new state just accounts for the absence of the decuplet Sigma(1385)3/2+ in the model which is subsequently included in the parameterization. Secondly, we formulate the final state interaction of the a1(1260) resonance decay in a manifestly three-body-unitary parameterization and fit it to the a1(1260) lineshape measured by the ALEPH experiment. Dalitz plots calculated from this fit are presented. The work demonstrates the feasibility to numerically solve a previously derived amplitude and its generalization to isobars with spin and coupled channels. The model is a good test case because it can also be applied to other meson decays including exotic states and modified for the finite-volume problem as it arises in lattice QCD due to its manifest unitarity. The understanding of the resonances being analyzed in both the two-body work and the three-body work gives a better understanding of intermediate energy QCD.

Sadasivan, Daniel↗
DOE OSTI2018

An adaptive least-squares global sensitivity method and application to a plasma-coupled combustion prediction with parametric correlation

We introduce an efficient non-intrusive surrogate-based methodology for global sensitivity analysis and uncertainty quantification. Modified covariance-based sensitivity indices (mCov-SI) are defined for outputs that reflect correlated effects. The overall approach is applied to simulations of a complex plasma-coupled combustion system with disparate uncertain parameters in sub-models for chemical kinetics and a laser-induced breakdown ignition seed. The surrogate is based on an Analysis of Variance (ANOVA) expansion, such as widely used in statistics, with orthogonal polynomials representing the ANOVA subspaces and a polynomial dimensional decomposition (PDD) representing its multi-dimensional components. The coefficients of the PDD expansion are obtained using a least-squares regression, which both avoids the direct computation of high-dimensional integrals and affords an attractive flexibility in choosing sampling points. This facilitates importance sampling using a Bayesian calibrated posterior distribution, which is fast and thus particularly advantageous in common practical cases, such as our large-scale demonstration, for which the asymptotic convergence properties of polynomial expansions cannot be realized due to computation expense. Effort, instead, is focused on efficient finite-resolution sampling. Standard covariance-based sensitivity indices (Cov-SI) are employed to account for correlation of the uncertain parameters. Magnitude of Cov-SI is unfortunately unbounded, which can produce extremely large indices that limit their utility. Alternatively, mCov-SI are then proposed in order to bound this magnitude $\in$ [0, 1]. The polynomial expansion is coupled with an adaptive ANOVA strategy to provide an accurate surrogate as the union of several low-dimensional spaces, avoiding the typical computational cost of a high-dimensional expansion. It is also adaptively simplified according to the relative contribution of the different polynomials to the total variance. Finally, the approach is demonstrated for a laser-induced turbulent combustion simulation model, which includes parameters with correlated effects.

42 ENGINEERING↗
DOE OSTI2013

Kinetic simulation studies of laser-triggering in the Z gas switch

Advanced z-pinch accelerators require precise timing of multiple mega-ampere drivers to deliver terawatt power. The triggering of these drivers is now largely initiated by laser ionization of gas switches. In this paper, we discuss detailed fully kinetic simulation of the Z laser-triggered gas switch involving detailed finite-difference time-domain particle-in-cell Monte Carlo modeling of the trigger section of the switch. Other components of the accelerator from the Marx bank through the pulse-forming line are described as circuit elements. The simulations presented here build on a recently developed model of electro-negative gas breakdown and streamer propagation that included photons produced from de-excited neutrals. New effects include multi-photon ionization of the gas in a prescribed laser field. The simulations show the sensitivity of triggering to laser parameters including focal plane within the anode-cathode gap of the trigger section of the switch, intensity at focus, and laser pulse length. Detailed electromagnetic simulations of the trigger section with circuit modeling of the upstream and downstream components are largely in agreement with Z data and demonstrate a new capability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

SU-E-J-111: Finite Element-Based Deformable Image Registration of Pleural Cavity for Photodynamic Therapy

Purpose: The pleural volumes will deform during surgery portion of the pleural photodynamic therapy (PDT) of lung cancer when the pleural cavity is opened. This impact the delivered dose when using highly conformal treatment techniques. In this study, a finite element-based (FEM) deformable image registration is used to quantify the anatomical variation between the contours for the pleural cavities obtained in the operating room and those determined from pre-surgery computed tomography (CT) scans. Methods: An infrared camera-based navigation system (NDI) is used during PDT to track the anatomical changes and contour the lung and chest cavity. A series of CTs of the lungs, in the same patient, are also acquired before the surgery. The structure contour of lung and the CTs are processed and contoured in Matlab and MeshLab. Then, the contours are imported into COMSOL Multiphysics 5.0, where the FEM-based deformable image registration is obtained using the deformed mesh - moving mesh (ALE) model. The NDI acquired lung contour is considered as the reference contour, and the CT contour is used as the target one, which will be deformed. Results: The reconstructed three-dimensional contours from both NDI and CT can be converted to COMSOL so that a three-dimensional ALE model can be developed. The contours can be registered using COMSOL ALE moving mesh model, which takes into account the deformation along x, y and z-axes. The deformed contour has good matches to the reference contour after the dynamic matching process. The resulting 3D deformation map can be used to obtain the locations of other critical anatomic structures, e.g., heart, during surgery. Conclusion: Deformable image registration can fuse images acquired by different modalities. It provides insights into the development of phenomenon and variation in normal anatomical structures over time. The initial assessments of three-dimensional registration show good agreement.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Modelling of electrostatic ion-scale turbulence in divertor tokamaks with the gyrokinetic code $\mathrm{COGENT}$

Here, continuum gyrokinetic simulations of electrostatic ion scale turbulence are presented for the case of a diverted (single-null) tokamak geometry. The simulation model, implemented in the finite-volume code COGENT, solves the long-wavelength limit of the full-F gyrokinetic equation for ion species coupled to a vorticity equation for electrostatic potential variations, where a fluid model is used for an electron response. The model describes the ion scale ion temperature gradient (ITG) and resistive drift modes as well as neoclassical ion physics effects. Different turbulence regimes are observed depending on the plasma profiles, and the roles of a self-consistent background electric field and an X-point geometry are explored. In particular, increasing the pedestal density gradient and the corresponding radial electric field is demonstrated to suppress the ITG turbulence, whereas the same edge plasma background can still be destabilized by the resistive modes when the plasma resistivity is increased. The effects of X-point geometry are assessed by comparing cross-separatrix simulations with counterpart calculations performed for a toroidal annulus geometry. For the simulation parameters considered, similar global behaviour is observed in both cases, whereas strong local suppression of turbulence fluctuations is demonstrated near the X-point for the case of a single-null geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Approximating Photo- z PDFs for Large Surveys

Modern galaxy surveys produce redshift probability density functions (PDFs) in addition to traditional photometric redshift (photo-z) point estimates. However, the storage of photo-z PDFs may present a challenge with increasingly large catalogs, as we face a trade-off between the accuracy of subsequent science measurements and the limitation of finite storage resources. This work presents qp, a Python package for manipulating parameterizations of one-dimensional PDFs, as suitable for photo-z PDF compression. We use qp to investigate the performance of three simple PDF storage formats (quantiles, samples, and step functions) as a function of the number of stored parameters on two realistic mock data sets, representative of upcoming surveys with different data qualities. We propose some best practices for choosing a photo-z PDF approximation scheme and demonstrate the approach on a science case using performance metrics on both ensembles of individual photo-z PDFs and an estimator of the overall redshift distribution function. We show that both the properties of the set of PDFs we wish to approximate and the fidelity metric(s) chosen affect the optimal parameterization. Additionally, we find that quantiles and samples outperform step functions, and we encourage further consideration of these formats for PDF approximation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Thermal Wear Sensing System: Proof of the Concept

A technique for wear sensing using a sacrificial layer with specific material properties has been developed successfully. This is achieved by recording the temperature evolution underneath the sacrificial organic layer during sliding tests, and by correlating the recorded temperature with a wear depth. Finite element modeling was used to calculate the contact temperature which spreads through the sacrificial layer under different sliding test conditions. Numerical simulation was used to determine the optimal parameters for the best correlation between temperature and wear depth. These parameters were used to select the appropriate sacrificial layer for wear sensing. Thus, an epoxy layer was implemented and experimental measurements were carried out to check the correlation between the measured temperature underneath the epoxy layer and wear depth. It was found that a low thermal conductivity of the sacrificial layer of less than 1 W/m K and a relative high thermal conductivity of the substrate, namely more than 4 W/m K are the optimal parameters for our thermal wear sensing system. The thickness of the sacrificial layer is also a crucial parameter and has to be taken into account when designing such a sensing system.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

Herein we present three schemes to go beyond the electric-dipole approximation in x-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is based on the full semi-classical light–matter interaction operator and the two others on a truncated interaction within the Coulomb gauge (velocity representation) and multipolar gauge (length representation). We generalize the derivation of the multipolar gauge to an arbitrary expansion point and show that the potentials corresponding to different expansion points are related by a gauge transformation, provided that the expansion is not truncated. This suggests that the observed gauge-origin dependence in the multipolar gauge is more than just a finite-basis set effect. The simplicity of the relativistic formalism enables arbitrary-order implementations of the truncated interactions, with and without rotational averaging, allowing us to test their convergence behavior numerically by comparison to the full formulation. We confirm the observation that the oscillator strength of the electric-dipole allowed ligand K -edge transition of TiCl 4 , when calculated to the second order in the wave vector, becomes negative but also show that inclusion of higher-order contributions allows convergence to the result obtained using the full light–matter interaction. However, at higher energies, the slow convergence of such expansions becomes dramatic and renders such approaches at best impractical. When going beyond the electric-dipole approximation, we therefore recommend the use of the full light–matter interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Multidimensional coherent spectroscopy of light-driven states and their collective modes in multiband superconductors

We present a comprehensive theory of light-controlled multiband superconductivity, and apply it to predict distinctive signatures of light-driven superconducting (SC) states in terahertz multidimensional coherent spectroscopy (THz-MDCS) experiments. We first derive gauge-invariant Maxwell-Bloch equations for multiband BCS superconductors with spatial fluctuations. We consider driving electromagnetic fields determined self-consistently by Maxwell's equations. By calculating the THz-MDCS spectra measured experimentally in the clean SC limit, we identify unique signatures of finite-momentum Cooper-pairing states that live longer than the laser pulse. They are controlled by a pair of THz laser pulses with well-defined relative phase (pulse pair). The pseudospin oscillators that describe the properties of these SC states are parametrically driven by both finite-momentum Cooper pairing and by time oscillations of the order-parameter relative phase. We show that such strong parametric driving leads to drastic changes in the THz-MDCS spectral shape from the predictions of third-order nonlinear susceptibility calculations. These spectral changes strongly depend on the interband-to-intraband interaction ratio and on the collective modes of the light-driven state. For negligible interband interaction, the spectra show a transition with increasing field, from traditional pump-probe, four-wave-mixing, and third-harmonic generation peaks determined by the laser frequency to sidebands determined by the excitations of the driven system. These sidebands emerge from difference-frequency Raman processes in the nonequilibrium SC state. For interband couplings weaker than the intraband pairing, we show that the Leggett phase collective mode leads to harmonic sidebands around the traditional pump-probe peaks. Additional Higgs collective mode peaks result from light-induced inversion-symmetry breaking in a thin-film geometry. For strong interband coupling, we find a transition from a nonequilibrium finite Cooper-pair momentum state characterized by hybrid-Higgs amplitude mode peaks in THz-MDCS spectra to a driven state identified experimentally by the emergence of Floquet-type sidebands at bi-Higgs frequencies. Those dominant bi-Higgs-frequency satellites are manifestations of a new order parameter relative phase collective mode that characterizes the nonequilibrium SC state. The predicted interaction- and field-dependent transitions in the spectral profile allow us to propose THz-MDCS experiments for quantum tomography of light-driven superconductivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Pairwise connected tensor network representation of path integrals

It has been recently shown how the tensorial nature of real-time path integrals (PIs) involving the Feynman-Vernon influence functional can be utilized with matrix product states, taking advantage of the finite length of the bath-induced memory. Tensor networks (TNs) promise to provide a unified language to express the structure of a PI. A generalized TN specifically incorporating the pairwise interaction structure of the influence functional and its invariance with respect to the average forward-backward position or the sojourn value in the form of the blip representation is derived and implemented. This pairwise connected TNPI (PC-TNPI) is illustrated through applications to typical spin-boson problems and explorations of the differences caused by the exact form of the spectral density. The storage and performance scalings are reported, showing the compactness of the representation and the efficiency of the contraction process. Finally, taking advantage of the compressed representation, the viability of using PC-TNPI for simulating multistate problems is demonstrated. The PC-TNPI structure can be shown to yield other TN algorithms currently in use. Consequently, it should be possible to use it as a starting point for deriving other optimized procedures.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Compact lumped circuit model of discharges in DC accelerator using partial element equivalent circuit

DC Accelerators undergoes different types of discharges during its operation. A model depicting the discharges has been simulated to study the different transient conditions. The paper presents a Physics based approach of developing a compact circuit model of the DC Accelerator using Partial Element Equivalent Circuit (PEEC) technique. The equivalent RLC model aids in analyzing the transient behavior of the system and predicting anomalies in the system. The electrical discharges and its properties prevailing in the accelerator can be evaluated by this equivalent model. A parallel coupled voltage multiplier structure is simulated in small scale using few stages of corona guards and the theoretical and practical results are compared. The PEEC technique leads to a simple model for studying the fault conditions in accelerator systems. Compared to the Finite Element Techniques, this technique gives the circuital representation. The lumped components of the PEEC are used to obtain the input impedance and the result is also compared to that of the FEM technique for a frequency range of (0-200) MHz. (author)

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Sequentially coupled flow and geomechanical simulation with a discrete fracture model for analyzing fracturing fluid recovery and distribution in fractured ultra-low permeability gas reservoirs

More accurate characterization and prediction of the in-situ distribution of fracturing fluid in fractured reservoirs are needed for enhancing well productivity. In this study, an implicit-sequentially coupled flow/geomechanics simulator incorporating an efficient discrete fracture model is developed to model fluid distribution and recovery performance of ultra-low permeability gas reservoirs. The finite-volume and finite-element methods are used for space discretization of the flow and geomechanics equations, respectively, while the backward Euler method is employed for time discretization. The flow and geomechanics equations are solved sequentially based on fixed-stress splitting. An efficient discrete-fracture model is used to explicitly model the fractured system. Flexible unstructured gridding is employed to model arbitrarily-oriented fractures. The interrelations among pore volume, permeability and geomechanical conditions are considered dynamically using two-way coupled flow and geomechanics computations. The geometry of fracture (networks) due to hydraulic fracturing has significant impacts on the fracturing fluid recovery efficiency and ensuing fluid distribution. Under the same injection volume, the fracturing fluid recovery is higher when the fracture geometry is planar. Fluid recovery is relatively lower whenever natural fractures are activated during fracturing treatments; flowback time is also shortened when complex fracture network with enlarged fracture interface is present. Fracturing fluid in hydraulic fractures may leak off into the natural fractures and subsequently imbibes into the surrounding matrix due to capillarity effects. The fracturing fluid recovery and in-situ fluid distribution are sensitive to the shut-in duration and fracture closure behavior. This study analyzes the coupled flow-geomechanical responses of fractured gas reservoirs during the post-fracturing periods. Understanding the fate of the fracturing fluid can provide insights on, to some extent, the stimulated fracture volume, size of the water invasion zone, and efficiency of the fracturing design. The simulation predictions can also provide more accurate initial reservoir conditions (e.g. distributions of different phases and pressure) for long-term well performance estimation.

42 ENGINEERING↗

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