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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 OSTI2023

Benchmarking FFTF LOFWOS Test# 13 using SAM code: Baseline model development and uncertainty quantification

The development and deployment of advanced reactors, such as the sodium-cooled fast reactor (SFR), relies on sophisticated modeling tools to ensure the safety of the design under various transients. The predictive capability of these advanced modeling tools requires validation to garner trust in supporting the licensing of the advanced reactors. For this reason, the International Atomic Energy Agency (IAEA) initiated a coordinated research project (CRP) in 2018 for the analysis of the Fast Flux Test Facility (FFTF) Loss of Flow Without Scram (LOFWOS) Test #13.In this study, we present and discuss the benchmarking efforts of the modern system code SAM on the FFTF LOFWOS Test #13. Further, the SAM baseline model was developed according to the benchmark specification, which included a detailed core model with reactivity feedback. Generally, good agreement was observed between the baseline results and benchmark measurements; however, discrepancies persisted, particularly in predicted fuel assembly coolant outlet temperatures. Utilizing the baseline model, uncertainty quantification (UQ) and sensitivity analysis (SA) were conducted with the assistance of various statistical learning and machine learning methods, including kernel density estimation, Gaussian processes, and Sobol indices. Following the baseline model prediction and UQ and SA results, we discuss the reasons for the simulation discrepancies and propose further improvements to the model. This benchmarking effort adheres to the best-estimate plus uncertainty approach and can serve as a valuable example for supporting risk-informed licensing of advanced reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

The abelian confinement mechanism revisited: New aspects of the Georgi–Glashow model

The confinement problem remains one of the most difficult problems in theoretical physics. An important step toward the solution of this problem is Polyakov’s work on abelian confinement. The Georgi–Glashow model is a natural testing ground for this mechanism which has been surprising us by its richness and wide applicability. In this work, we shed light on two new aspects of this model in 2+1 D. First, we develop a many-body description of the effective degrees of freedom. Namely, we consider a non-relativistic gas of W-bosons in the background of monopole–instanton plasma. Many-body treatment is a standard toolkit in condensed matter physics. However, we add a new twist by supplying the monopole–instantons as external background field. Using this construction along with a mean-field approximation, we calculate the form of the potential between two electric probes as a function of their separation. This potential is expressed in terms of the Meijer-G function which interpolates between logarithmic and linear behavior at small and large distances, respectively. Second, we develop a systematic approach to integrate out the effect of the W-bosons at finite temperature in the range 0≤T<M{sub W}, where M{sub W} is the W-boson mass, starting from the full relativistic partition function of the Georgi–Glashow model. Using a heat kernel expansion that takes into account the non-trivial thermal holonomy, we show that the partition function describes a three-dimensional two-component Coulomb gas. We repeat our analysis using the many-body description which yields the same result and provides a check on our formalism. At temperatures close to the deconfinement temperature, the gas becomes essentially two-dimensional recovering the partition function of the dual sine-Gordon model that was considered in a previous work. -- Highlights: • We consider the problem of abelian confinement in the Georgi–Glashow model from a new perspective. • We develop a many-body description of the degrees of freedom of this model in the background of monopole–instanton plasma. • We use the many-body formalism to find an analytic expression of the potential between two probes at zero temperature. • We also use a systematic approach to integrate out the W-bosons starting from the full relativistic partition function. • This results in a three-dimensional two-component Coulomb gas with long range and Aharonov–Bohm phase interaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Phenomenological study of the interplay between IR-improved DGLAP-CS theory and the precision of an NLO ME matched parton shower MC

We present a phenomenological study of the current status of the application of our approach of exact amplitude-based resummation in quantum field theory to precision QCD calculations, by realistic MC event generator methods, as needed for precision LHC physics. We discuss recent results as they relate to the interplay of the attendant IR-improved DGLAP-CS theory of one of us and the precision of exact NLO matrix-element matched parton shower MC’s in the Herwig6.5 environment as determined by comparison to recent LHC experimental observations on single heavy gauge boson production and decay. The level of agreement between the new theory and the data continues to be a reason for optimism. In the spirit of completeness, we discuss as well other approaches to the same theoretical predictions that we make here from the standpoint of physical precision with an eye toward the (sub-)1% QCD⊗EW total theoretical precision regime for LHC physics. - Highlights: • Using LHC data, we show that IR-improved DGLAP-CS kernels with exact NLO Shower/ME matching improves MC precision. • We discuss other possible approaches in comparison with ours. • We propose experimental tests to discriminate between competing approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Quantum theory with an energy operator defined as a quartic form of the momentum

Quantum theory of the non-harmonic oscillator defined by the energy operator proposed by Yurke and Buks (2006) is presented. Although these authors considered a specific problem related to a model of transmission lines in a Kerr medium, our ambition is not to discuss the physical substantiation of their model. Instead, we consider the problem from an abstract, logically deductive, viewpoint. Using the Yurke–Buks energy operator, we focus attention on the imaginary-time propagator. We derive it as a functional of the Mehler kernel and, alternatively, as an exact series involving Hermite polynomials. For a statistical ensemble of identical oscillators defined by the Yurke–Buks energy operator, we calculate the partition function, average energy, free energy and entropy. Using the diagonal element of the canonical density matrix of this ensemble in the coordinate representation, we define a probability density, which appears to be a deformed Gaussian distribution. A peculiarity of this probability density is that it may reveal, when plotted as a function of the position variable, a shape with two peaks located symmetrically with respect to the central point.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dynamics of atoms in strong laser fields I: A quasi analytical model in momentum space based on a Sturmian expansion of the interacting nonlocal Coulomb potential

In this study we present a model that we have formulated in the momentum space to describe atoms interacting with intense laser fields. As a further step, it follows our recent theoretical approach in which the kernel of the reciprocal-space time-dependent Schrödinger equation (TDSE) is replaced by a finite sum of separable potentials, each of them supporting one bound state of atomic hydrogen (Tetchou Nganso et al. 2013). The key point of the model is that the nonlocal interacting Coulomb potential is expanded in a Coulomb Sturmian basis set derived itself from a Sturmian representation of Bessel functions of the first kind in the position space. As a result, this decomposition allows a simple spectral treatment of the TDSE in the momentum space. In order to illustrate the credibility of the model, we have considered the test case of atomic hydrogen driven by a linearly polarized laser pulse, and have evaluated analytically matrix elements of the atomic Hamiltonian and dipole coupling interaction. For various regimes of the laser parameters used in computations our results are in very good agreement with data obtained from other time-dependent calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Bohmian field theory on a shape dynamics background and Unruh effect

In this paper, we investigate the Unruh radiation in the Bohmian field theory on a shape dynamics background setting. Since metric and metric momentum are real quantities, the integral kernel to invert the Lichnerowicz–York equation for first order deviations due to existence of matter terms turns out to be real. This fact makes the interaction Hamiltonian real. On the other hand, the only contribution to guarantee the existence of Unruh radiation has to come from the imaginary part of the temporal part of the wave functional. We have proved the existence of Unruh radiation in this setting. It is also important that we have found the Unruh radiation via an Unruh–DeWitt detector in a theory where there is no Lorentz symmetry and no conventional space–time structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Quantizations of the classical time of arrival and their dynamics

The classical time of arrival in the interacting case is quantized by way of quantizing its expansion about the free time of arrival. The quantization is formulated in coordinate representation which represents ordering rules in terms of two variable polynomial functions. This leads to representations of the quantized time of arrival operators as integral operators whose kernels are determined by the chosen ordering rule. The formulation lends itself to generalization which allows construction of time of arrival operators that cannot be obtained by direct quantization using particular ordering rules. Weyl, symmetric and Born–Jordan quantizations are specifically studied. The dynamics of the eigenfunctions of the different time of arrival operators are investigated. The eigenfunctions exhibit unitary arrival at the intended arrival point at their respective eigenvalues.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dynamics of disordered mechanical systems with large connectivity, free probability theory, and quasi-Hermitian random matrices

Disordered mechanical systems with high connectivity represent a limit opposite to the more familiar case of disordered crystals. Individual ions in a crystal are subjected essentially to nearest-neighbor interactions. In contrast, the systems studied in this paper have all their degrees of freedom coupled to each other. Thus, the problem of linearized small oscillations of such systems involves two full positive-definite and non-commuting matrices, as opposed to the sparse matrices associated with disordered crystals. Consequently, the familiar methods for determining the averaged vibrational spectra of disordered crystals, introduced many years ago by Dyson and Schmidt, are inapplicable for highly connected disordered systems. In this paper we apply random matrix theory (RMT) to calculate the averaged vibrational spectra of such systems, in the limit of infinitely large system size. At the heart of our analysis lies a calculation of the average spectrum of the product of two positive definite random matrices by means of free probability theory techniques. We also show that this problem is intimately related with quasi-hermitian random matrix theory (QHRMT), which means that the ‘hamiltonian’ matrix is hermitian with respect to a non-trivial metric. This extends ordinary hermitian matrices, for which the metric is simply the unit matrix. The analytical results we obtain for the spectrum agree well with our numerical results. The latter also exhibit oscillations at the high-frequency band edge, which fit well the Airy kernel pattern. We also compute inverse participation ratios of the corresponding amplitude eigenvectors and demonstrate that they are all extended, in contrast with conventional disordered crystals. Finally, we compute the thermodynamic properties of the system from its spectrum of vibrations. In addition to matrix model analysis, we also study the vibrational spectra of various multi-segmented disordered pendula, as concrete realizations of highly connected mechanical systems. A universal feature of the density of vibration modes, common to both pendula and the matrix model, is that it tends to a non-zero constant at vanishing frequency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Fluctuation–dissipation relation for a quantum Brownian oscillator in a parametrically squeezed thermal field

In this paper we study the nonequilibrium evolution of a quantum Brownian oscillator, modeling the internal degree of freedom of a harmonic atom or an Unruh–DeWitt detector, coupled to a nonequilibrium and nonstationary quantum field bath and inquire whether a fluctuation–dissipation relation (FDR) can exist after/if it approaches equilibration. This is a nontrivial issue because a squeezed field bath cannot reach equilibration and yet, as this work shows, the system oscillator indeed can, which is a necessary condition for FDRs. We discuss three different settings: (A) The bath field essentially remains in a squeezed thermal state throughout, whose squeeze parameter is a mode- and time-independent constant. This situation is often encountered in quantum optics and quantum thermodynamics. (B) The bath field is initially in a thermal state, but is subjected to a parametric process leading to mode- and time-dependent squeezing. This scenario is encountered in cosmology and dynamical Casimir effects. The squeezing in the bath in both types of processes will affect the oscillator’s nonequilibrium evolution. We show that at late times it approaches equilibration and this stationarity condition warrants the existence of a FDR. The trait of squeezing is marked by the oscillator’s effective equilibrium temperature, and the proportionality factor in the FDR is only related to the stationary component of the noise kernel of the bath field. Setting (C) is more subtle: A finite system–bath coupling strength can set the oscillator in a squeezed state even though the bath field is stationary and does not engage in any parametric process. The squeezing of the system in this case is in general time-dependent but becomes constant when the internal dynamics is fully relaxed. We begin with comments on the broad range of physical processes involving squeezed thermal baths and end with some remarks on the significance of FDRs in capturing the essence of quantum backreaction in nonequilibrium and stochastic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Creating values from wastes: Producing biofuels from waste cooking oil via a tandem vapor-phase hydrotreating process

Here, this study is focused on producing biofuels from waste oils via a tandem vapor-phase hydrotreating process in a pressurized two-stage fixed bed reactor over a bifunctional Ni/Al 2 O 3 -SiO 2 catalyst under 0.25 MPa H 2 . A 100% hydrodeoxygenation efficiency both in liquid and gas products was observed, yielding 83.9 wt% C 5 -C 19 n-alkanes which corresponds to a 7.4-fold increase compared with that obtained from non-catalytic conversion. The hydrodeoxygenation mechanism of waste cooking oil in the catalytic tandem hydrotreating process induced by Ni/Al 2 O 3 -SiO 2 was proposed. The hydropyrolysis temperature in the first reactor, hydrogenation temperature in the second reactor, reaction pressure, catalyst to waste cooking oil mass ratio, and gas hourly space velocity (GHSV) was optimized at 550 °C, 300 °C, 0.25 MPa, 3, and 56 s -1 , respectively. The application potential of this cascade vapor-phase hydrotreating process was evaluated by employing different waste oils such as palm kernel oil, woody oil (swida wilsoniana), soapstock, and waste lubricating oil as feedstock, giving C 5 to C 19 n-alkane yields ranging from 21.6 to 87.5 wt%. This work provides a novel and promising approach to upcycle waste oils into upgraded biofuels compared with conventional catalytic pyrolysis.

09 BIOMASS FUELS↗
DOE OSTI2025

A high-order computational framework for particle-resolved simulations of disperse multiphase flows

This work presents a high-order numerical approach for particle-resolved simulations of disperse multiphase flows, where the Navier-Stokes equations for fluid flow are solved using a high-order spectral element method in the Eulerian framework, and the particle phase is directly simulated with a discrete element method. The coupling between particles and fluids is explicitly handled using an adapted direct-forcing immersed boundary method. Unlike the conventional schemes, a high-order barycentric Lagrange interpolation method and a Gaussian projection kernel are used to ensure accurate momentum exchange between local boundary points and surrounding fluid nodes in the framework of high-order fluid solver. Benchmark tests of increasing complexity are conducted to demonstrate the accuracy and efficiency of our method. Here, it is found that our approach exhibits an excellent convergence performance, as the fluid element/grid is refined and the number of boundary points increases. Compared to conventional low-order methods, the proposed high-order framework enables the use of substantially larger fluid elements while maintaining high accuracy in modeling fluid-particle interactions, owing to the enhanced resolution of high-order basis functions. Moreover, since the primary unknowns are stored at element or grid nodes, the high-order approach offers improved efficiency in both CPU memory usage and total computational cost.

42 ENGINEERING↗
DOE OSTI2026

Polymer coatings on zirconia microspheres via rotating flow fluid dynamics

Conventional tristructural isotropic (TRISO) coatings for nuclear fuels require multi-step and expensive formation processes; any breakage of the coatings may lead to fission species release. Polymer derived ceramic (PDC) coatings can be a suitable alternative to address these issues. In this study, allylhydridopolycarbosilane (SMP-10) coatings were created on yttria stabilized zirconia (YSZ) microspheres using a Rotating Flow Fluid Dynamics (RFFD) coating method. The effects of curing temperature, rotation speed, and coating cycle/time on the coating were analyzed. Surface functionalization of YSZ microspheres with NaOH resulted in good adhesion between the polymer precursor and the YSZ kernel particles. Spectroscopy analysis revealed complete curing of SMP-10 coated YSZ at 160 °C. Rotation speed and coating time significantly affect the coating characteristics. After 3 cycles at lower rotation speed (50 rpm) for 10 min each, the coating obtained was uniform and homogeneous. In comparison, the coating showed almost 10 times less eccentricity at a high rotation speed of 300 rpm. Compared with the coatings prepared at 300 rpm condition, the coatings have higher sphericity and lower eccentricity at 50 rpm. Overall, this study provides a novel and effective route for fabricating and curing SMP-10 precursor coatings on YSZ microspheres.

Ravi, Nivetha [University of Alabama, Birmingham]↗
DOE OSTI2020

On The Use of Sectional Techniques for the Solution of Depolymerization Population Balances: Results on a Discrete-Continuous Mesh

To study the discrete bond-breaking phenomena of depolymerization, the use of a fully continuous Population Balance Equation (PBE) is inadequate to embody all the inherent characteristics of the process, thus resulting in the need for a discrete-continuous mesh. In this work, the performance of the three most state-of-the-art sectional techniques, i.e. the fixed pivot technique (FPT), cell average technique (CAT) and finite volume scheme (FVS) in approximating discrete depolymerization using discrete-continuous PBEs was extensively compared and evaluated. The solutions from these three methods show different accuracy depending on the breakage mechanisms. For chain-end scission, the FPT and the CAT satisfactorily predict the population densities and moments whereas the FVS fails to predict the population densities but preserves the zeroth and the first moments. In the application of a discrete-continuous model, we identified a previously-not-reported issue of a precipitous drop in the number density at the boundary of discrete and continuous region specifically for chain-end scission. We successfully fixed this problem by employing the alterations proposed in this paper, to the particle allocation functions at the boundary points. For random scission, all three sectional techniques predict the population densities and moments to a high degree of accuracy, even at a very coarse mesh, through the use of our new stoichiometric kernel which is able to closely approximate the inherently discrete bond-breaking depolymerization process. The assessments in this present work intends to provide a clear-cut direction to efficient and economical modelling of depolymerization processes.

Ahamed, Firnaaz↗
DOE OSTI2017

astroABC : An Approximate Bayesian Computation Sequential Monte Carlo sampler for cosmological parameter estimation

Given the complexity of modern cosmological parameter inference where we arefaced with non-Gaussian data and noise, correlated systematics and multi-probecorrelated data sets, the Approximate Bayesian Computation (ABC) method is apromising alternative to traditional Markov Chain Monte Carlo approaches in thecase where the Likelihood is intractable or unknown. The ABC method is called"Likelihood free" as it avoids explicit evaluation of the Likelihood by using aforward model simulation of the data which can include systematics. Weintroduce astroABC, an open source ABC Sequential Monte Carlo (SMC) sampler forparameter estimation. A key challenge in astrophysics is the efficient use oflarge multi-probe datasets to constrain high dimensional, possibly correlatedparameter spaces. With this in mind astroABC allows for massive parallelizationusing MPI, a framework that handles spawning of jobs across multiple nodes. Akey new feature of astroABC is the ability to create MPI groups with differentcommunicators, one for the sampler and several others for the forward modelsimulation, which speeds up sampling time considerably. For smaller jobs thePython multiprocessing option is also available. Other key features include: aSequential Monte Carlo sampler, a method for iteratively adapting tolerancelevels, local covariance estimate using scikit-learn's KDTree, modules forspecifying optimal covariance matrix for a component-wise or multivariatenormal perturbation kernel, output and restart files are backed up everyiteration, user defined metric and simulation methods, a module for specifyingheterogeneous parameter priors including non-standard prior PDFs, a module forspecifying a constant, linear, log or exponential tolerance level,well-documented examples and sample scripts. This code is hosted online athttps://github.com/EliseJ/astroABC

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Dynamic Performance Enhancement for Nonlinear Stochastic Systems Using RBF Driven Nonlinear Compensation with Extended Kalman Filter

In this paper, a novel hybrid control method is proposed to enhance the control performance of the PI based control system for a class of nonlinear and non-Gaussian stochastic dynamic processes with unmeasurable states. Firstly, to enhance the tracking performance of the PI controller where the PI parameters are fixed in many actual control systems, the compensative signal is formed using the extended Kalman filter(EKF) based state estimator and driven by the radial basis function (RBF) neural network based compensator. In addition, the weights of RBF is trained to minimize the entropy criterion of tracking error as the process is subjected to non-Gaussian disturbances. Meanwhile, since the precise statistical property of noises is hard to obtain for many industrial processes, the kernel density estimation (KDE) technique is employed in this paper to estimate the entropy. The convergence of RBF network is discussed and the stability of the resulted closed-loop hybrid control system is analyzed in mean square sense. Finally, a numerical example and a practical system testing are given to illustrate the effectiveness of the proposed control method.

stochastic systems, PI Controller, Entropy, Extend↗
DOE OSTI2021

Multichannel Analysis of Surface Waves Accelerated (MASWAccelerated): Software for efficient surface wave inversion using MPI and GPUs

Multichannel Analysis of Surface Waves (MASW) is a technique frequently used in geotechnical engineering and engineering geophysics to infer 1D layered models of seismic shear wave velocities in the top tens to hundreds of meters of the subsurface. We aim to accelerate MASW calculations by capitalizing on modern computer hardware available in the workstations of most engineers: multiple cores and graphics processing units (GPUs). We propose new parallel and GPU accelerated algorithms for computing 1D MASW inversion, and provide software implementations in C using Message Passing Interface (MPI) and CUDA. These algorithms take advantage of sparsity that arises in the problem, and the work balance between processes considers typical data trends. We compare our methods to an existing open source Matlab MASW tool. Our serial C implementation achieves a 2x speedup over the Matlab software, and we continue to see improvements by parallelizing the problem with MPI. Here we see nearly perfect strong and weak scaling for uniform data, and improve strong scaling for realistic data by repartitioning the problem to process mapping. By utilizing GPUs available on most modern workstations, we observe an additional 1.3x speedup over the serial C implementation on the first use of the method. We typically repeatedly evaluate theoretical dispersion curves as part of an optimization procedure, and on the GPU the kernel can be cached for faster reuse on later runs. We observe a 3.2x speedup on the cached GPU runs compared to the serial C runs. This work is the first open-source parallel or GPU-accelerated software tool for MASW imaging, and should enable geotechnical engineers to fully utilize all computer hardware at their disposal.

58 GEOSCIENCES↗
DOE OSTI2018

PyFly: A fast, portable aerodynamics simulator

Here, we present a fast, user-friendly implementation of a potential flow solver based on the unsteady vortex lattice method (UVLM), namely PyFly. UVLM computes the aerodynamic loads applied on lifting surfaces while capturing the unsteady effects such as the added mass forces, the growth of bound circulation, and the wake while assuming that the flow separation location is known a priori. This method is based on discretizing the body surface into a lattice of vortex rings and relies on the Biot–Savart law to construct the velocity field at every point in the simulated domain. We introduce the pointwise approximation approach to simulate the interactions of the far-field vortices to overcome the computational burden associated with the classical implementation of UVLM. The computational framework uses the Python programming language to provide an easy to handle user interface while the computational kernels are written in Fortran. The mixed language approach enables high performance regarding solution time and great flexibility concerning easiness of code adaptation to different system configurations and applications. The computational tool predicts the unsteady aerodynamic behavior of multiple moving bodies (e.g., flapping wings, rotating blades, suspension bridges) subject to incoming air. The aerodynamic simulator can also deal with enclosure effects, multi-body interactions, and B-spline representation of body shapes. Finally, we simulate different aerodynamic problems to illustrate the usefulness and effectiveness of PyFly.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Enhanced relaxed physical factorization preconditioner for coupled poromechanics

The relaxed physical factorization (RPF) preconditioner is a recent algorithm allowing for the efficient and robust solution to the block linear systems arising from the three-field displacement-velocity-pressure formulation of coupled poromechanics. For its application, however, it is necessary to invert blocks with the algebraic form C^ = (C + βFF T ), where C is a symmetric positive definite matrix, FF T a rank-deficient term, and β a real non-negative coefficient. The inversion of C^, performed in an inexact way, can become unstable for large values of β, as it usually occurs at some stages of a full poromechanical simulation. In this work, we propose a family of algebraic techniques to stabilize the inexact solve with C^. This strategy can prove useful in other problems as well where such an issue might arise, such as augmented Lagrangian preconditioning techniques for Navier-Stokes or incompressible elasticity. First, we introduce an iterative scheme obtained by a natural splitting of matrix C^. Second, we develop a technique based on the use of a proper projection operator annihilating the near-kernel modes of C^. Both approaches give rise to a novel class of preconditioners denoted as Enhanced RPF (ERPF). Furthermore, effectiveness and robustness of the proposed algorithms are demonstrated in both theoretical benchmarks and real-world large-size applications, outperforming the native RPF preconditioner.

97 MATHEMATICS AND COMPUTING↗