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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 OSTI2017

New Features of TRIPOLI-4{sup R} Version 10

TRIPOLI-4{sup R} is a three-dimensional and continuous-energy Monte-Carlo transport code developed by the 'Service d'Etudes des Reacteurs et de Mathematiques Appliquees' (SERMA), at the CEA Paris-Saclay Center. It is devoted to shielding, reactor physics, criticality safety and nuclear instrumentation. TRIPOLI-4{sup R} has been developed from the mid 1990's in C++. A new version of the code is typically released every two years. In this paper, we present the new features of TRIPOLI- 4{sup R} version 10, to be soon released to NEA and RSICC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Towards Predictive Plasma Science and Engineering through Revolutionary Multi-Scale Algorithms and Models (Final Report)

This report describes the high-level accomplishments from the Plasma Science and Engineering Grand Challenge LDRD at Sandia National Laboratories. The Laboratory has a need to demonstrate predictive capabilities to model plasma phenomena in order to rapidly accelerate engineering development in several mission areas. The purpose of this Grand Challenge LDRD was to advance the fundamental models, methods, and algorithms along with supporting electrode science foundation to enable a revolutionary shift towards predictive plasma engineering design principles. This project integrated the SNL knowledge base in computer science, plasma physics, materials science, applied mathematics, and relevant application engineering to establish new cross-laboratory collaborations on these topics. As an initial exemplar, this project focused efforts on improving multi-scale modeling capabilities that are utilized to predict the electrical power delivery on large-scale pulsed power accelerators. Specifically, this LDRD was structured into three primary research thrusts that, when integrated, enable complex simulations of these devices: (1) the exploration of multi-scale models describing the desorption of contaminants from pulsed power electrodes, (2) the development of improved algorithms and code technologies to treat the multi-physics phenomena required to predict device performance, and (3) the creation of a rigorous verification and validation infrastructure to evaluate the codes and models across a range of challenge problems. These components were integrated into initial demonstrations of the largest simulations of multi-level vacuum power flow completed to-date, executed on the leading HPC computing machines available in the NNSA complex today. These preliminary studies indicate relevant pulsed power engineering design simulations can now be completed in (of order) several days, a significant improvement over pre-LDRD levels of performance.

42 ENGINEERING↗
DOE OSTI2019

Interplay between Approximation Theory and Renormalization Group

The review presents general methods for treating complicated problems that cannot be solved exactly and whose solution encounters two major difficulties. First, there are no small parameters allowing for the safe use of perturbation theory in powers of these parameters, and even when small parameters exist, the related perturbative series are strongly divergent. Second, such perturbative series in powers of these parameters are rather short, so that the standard resummation techniques either yield bad approximations or are not applicable at all. The emphasis in the review is on the methods advanced and developed by the author. One of the general methods is Optimized Perturbation Theory now widely employed in various branches of physics, chemistry, and applied mathematics. The other powerful method is Self-Similar Approximation Theory allowing for quite simple and accurate summation of divergent series. These theories share many common features with the method of renormalization group, which is briefly sketched in order to stress the similarities in their ideas and their mutual interconnection.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Adaptive Hybridizable Discontinuous Galerkin discretization of the Grad–Shafranov equation by extension from polygonal subdomains

In this work, we propose a high-order adaptive numerical solver for the semilinear elliptic boundary value problem modeling magnetic plasma equilibrium in axisymmetric confinement devices. In the fixed boundary case, the equation is posed on curved domains with piecewise smooth curved boundaries that may present corners. The solution method we present is based on the hybridizable discontinuous Galerkin method and sidesteps the need for geometry-conforming triangulations thanks to a transfer technique that allows to approximate the solution using only a polygonal subset as computational domain. Moreover, the solver features automatic mesh refinement driven by a residual-based a posteriori error estimator. As the mesh is locally refined, the computational domain is automatically updated in order to always maintain the distance between the actual boundary and the computational boundary of the order of the local mesh diameter. Numerical evidence is presented of the suitability of the estimator as an approximate error measure for physically relevant equilibria with pressure pedestals, internal transport barriers, and current holes on realistic geometries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Feasibility of DEIM for retrieving the initial field via dimensionality reduction

When parameter estimation is solved in a high-dimensional space, the dimensionality reduction strategy becomes the primary consideration for alleviating the tremendous computational cost. Here, the discrete empirical interpolation method (DEIM) is explored to retrieve the initial condition (IC) by combining the polynomial chaos (PC) based ensemble Kalman filter (i.e. PC-EnKF), where a non-intrusive PC expansion is considered as a surrogate model in place of the forward model in the prediction step of the ensemble Kalman filter, resulting in fewer forward model integrations but with a comparable accuracy as Monte Carlo-based approaches. The DEIM acts as a hyper-reduction tool to provide the low-dimensional input for the high-dimensional initial field, which can be reconstructed using the information on the sparse interpolation grid points that is adaptively obtained through PC-EnKF data assimilation method. Thus an innovative framework to reconstruct the IC is developed. The detailed procedure at each assimilation iteration includes: the determination of the spatial interpolation points, the estimation of the initial values on the interpolation locations using the optimal observations, and the reconstruction of IC in the full space. The current study uses the reconstruction field of initial conditions of the Navier-Stokes equations as an example to illustrate the efficacy of our method. The experimental results demonstrate the proposed algorithm achieves a satisfactory reconstruction for the initial field. The proposed method helps to extend the applicable area of DEIM in solving inverse problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Silicon Damage Response Function Derivation and Verification: Assessment of Impact on ASTM Standard E722

Unsuccessful attempts by members of the radiation effects community to independently derive the Norgett-Robinson-Torrens (NRT) damage energy factors for silicon in ASTM standard E722-14 led to an investigation of the software coding and data that produced those damage energy factors. The ad hoc collaboration to discover the reason for lack of agreement revealed a coding error and resulted in a report documenting the methodology to produce the response function for the standard. The recommended changes in the NRT damage energy factors for silicon are shown to have significant impact for a narrow energy region of the 1-MeV(Si) equivalent fluence response function. However, when evaluating integral metrics over all neutrons energies in various spectra important to the SNL electronics testing community, the change in the response results in a small decrease in the total 1- MeV(Si) equivalent fluence of ~0.6% compared to the E722-14 response. Response functions based on the newly recommended NRT damage energy factors have been produced and are available for users of both the NuGET and MCNP codes.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Additions to the ICSBEP and IRPhEP Handbooks since NCSD 2009

High-quality integral benchmark experiments have always been a priority for criticality safety. However, interest in integral benchmark data is increasing as efforts to quantify and reduce calculational uncertainties accelerate to meet the demands of future criticality safety needs to support next generation reactor and advanced fuel cycle concepts. The importance of drawing upon existing benchmark data is becoming more apparent because of dwindling availability of critical facilities worldwide and the high cost of performing new experiments. Integral benchmark data from the International Handbook of Evaluated Criticality Safety Benchmark Experiments and the International Handbook of Reactor Physics Benchmark Experiments are widely used. Significant Benchmark data have been added to those two handbooks since the last Nuclear Criticality Safety Division Topical Meeting in Richland, Washington (September 2009). This paper highlights those additions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Exnihilo Transport Methods Manual

Exnihilo is a transport code system that contains both deterministic and stochastic (Monte Carlo) solvers. The deterministic solvers are contained in the Denovo package while the Monte Carlo solvers are implmented in the Shift package. This document explains the mathematical and numerical methods employed within Exnihilo.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

A framework for stochastic simulations and visualization of biological electron-transfer dynamics

Electron transfer (ET) dictates a wide variety of energy-conversion processes in biological systems. Visualizing ET dynamics could provide key insight into understanding and possibly controlling these processes. We present a computational framework named VizBET to visualize biological ET dynamics, using an outer-membrane Mtr–Omc cytochrome complex in Shewanella oneidensis MR-1 as an example. Starting from X-ray crystal structures of the constituent cytochromes, molecular dynamics simulations are combined with homology modeling, protein docking, and binding free energy computations to sample the configuration of the complex as well as the change of the free energy associated with ET. This information, along with quantum-mechanical calculations of the electronic coupling, provides inputs to kinetic Monte Carlo (KMC) simulations of ET dynamics in a network of heme groups within the complex. Visualization of the KMC simulation results has been implemented as a plugin to the Visual Molecular Dynamics (VMD) software. Finally, VizBET has been used to reveal the nature of ET dynamics associated with novel nonequilibrium phase transitions in a candidate configuration of the Mtr–Omc complex due to electron–electron interactions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

A weighted Shifted Boundary Method for free surface flow problems

The Shifted Boundary Method (SBM) belongs to the class of unfitted (or immersed, or embedded) finite element methods and was recently introduced for the Poisson, linear advection/diffusion, Stokes, Navier-Stokes, acoustics, and shallow-water equations. By reformulating the original boundary value problem over a surrogate (approximate) computational domain, the SBM avoids integration over cut cells and the associated problematic issues regarding numerical stability and matrix conditioning. Accuracy is maintained by modifying the original boundary conditions using Taylor expansions. Hence the name of the method, that shifts the location and values of the boundary conditions. In this article, we extend the SBM to the simulation of incompressible Navier-Stokes flows with moving free-surfaces, by appropriately weighting its variational form with the elemental volume fraction of active fluid. This approach prevents spurious pressure oscillations in time, which would otherwise be produced if the total active fluid volume were to change abruptly over a time step. In fact, the proposed weighted SBM method induces small mass (i.e., volume) conservation errors, which converge quadratically in the case of piecewise-linear finite element interpolations, as the grid is refined. Finally, we present an extensive set of two- and three-dimensional tests to demonstrate the robustness and accuracy of the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Sequential ensemble transform for Bayesian inverse problems

In this work, we present the Sequential Ensemble Transform (SET) method, an approach for generating approximate samples from a Bayesian posterior distribution. The method explores the posterior distribution by solving a sequence of discrete optimal transport problems to produce a series of transport plans which map prior samples to posterior samples. We prove that the sequence of Dirac mixture distributions produced by the SET method converges weakly to the true posterior as the sample size approaches infinity. Furthermore, our numerical results indicate that, when compared to standard Sequential Monte Carlo (SMC) methods, the SET approach is more robust to the choice of Markov mutation kernels and requires less computational efforts to reach a similar accuracy when used to explore complex posterior distributions. Finally, we describe adaptive schemes that allow to completely automate the use of the SET method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Bayesian sparse learning with preconditioned stochastic gradient MCMC and its applications

Deep neural networks have been successfully employed in an extensive variety of research areas, including solving partial differential equations. Despite its significant success, there are some challenges in effectively training DNN, such as avoiding overfitting in over-parameterized DNNs and accelerating the optimization in DNNs with pathological curvature. Here, we propose a Bayesian type sparse deep learning algorithm. The algorithm utilizes a set of spike-and-slab priors for the parameters in the deep neural network. The hierarchical Bayesian mixture will be trained using an adaptive empirical method. That is, one will alternatively sample from the posterior using preconditioned stochastic gradient Langevin Dynamics (PSGLD), and optimize the latent variables via stochastic approximation. The sparsity of the network is achieved while optimizing the hyperparameters with adaptive searching and penalizing. A popular SG-MCMC approach is Stochastic gradient Langevin dynamics (SGLD). However, considering the complex geometry in the model parameter space in nonconvex learning, updating parameters using a universal step size in each component as in SGLD may cause slow mixing. To address this issue, we apply a computationally manageable preconditioner in the updating rule, which provides a step-size parameter to adapt to local geometric properties. Moreover, by smoothly optimizing the hyperparameter in the preconditioning matrix, our proposed algorithm ensures a decreasing bias, which is introduced by ignoring the correction term in the preconditioned SGLD. According to the existing theoretical framework, we show that the proposed algorithm can asymptotically converge to the correct distribution with a controllable bias under mild conditions. Numerical tests are performed on both synthetic regression problems and learning solutions of elliptic PDE, which demonstrate the accuracy and efficiency of the present work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Quantum discord for general two-qubit states: Analytical progress

We present a reliable algorithm to evaluate quantum discord for general two-qubit states, amending and extending an approach recently put forward for the subclass of X states. A closed expression for the discord of arbitrary states of two qubits cannot be obtained, as the optimization problem for the conditional entropy requires the solution to a pair of transcendental equations in the state parameters. We apply our algorithm to run a numerical comparison between quantum discord and an alternative, computable measure of nonclassical correlations, namely, the geometric discord. We identify the extremally nonclassically correlated two-qubit states according to the (normalized) geometric discord, at a fixed value of the conventional quantum discord. The latter cannot exceed the square root of the former for systems of two qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Reply to ''Comment on 'Modal expansion approach to optical-frequency-comb generation with monolithic whispering-gallery-mode resonators'''

In a Comment [Deych, Phys. Rev. A 84, 017801 (2011)] on our recent article [Chembo and Yu, Phys. Rev. A 82, 033801 (2010)] on Kerr comb generation in monolithic whispering-gallery-mode (WGM) resonators, the author claims that even though our main results ''remain intact'', the framework of our analysis contains some mathematical errors. In this Reply, we demonstrate that the author's criticisms and his alternative theory are incorrect, and that all the disagreeing claims come from the author's misunderstanding of the physical system under investigation. In particular, the main conceptual error in the Comment is the confusion between evanescent and radiative coupling mechanisms for WGM resonators (in terms of Q factor, this is in our case a confusion between {approx}10{sup 9} and {approx}10{sup 2000}, respectively). This essential misconception leads for example the author to introduce a nonphysical {approx}10{sup 2000} multiplicative correction factor for the laser pump power. We show in this Reply that our WGM resonators are radiatively closed (because of the quasi-infinite radiative Q factor), so that the Mie scattering formalism proposed by Deych, which relies on radiative coupling, can only lead to erroneous results. We also show that the modal expansion approach in our original paper is appropriate, and all our approximations are physically well justified. We therefore stand by our modeling results, which are moreover in excellent agreement with the experiments reported in [Chembo, Strekalov, and Yu, Phys. Rev. Lett. 104, 103902 (2010)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Quantization of general linear electrodynamics

General linear electrodynamics allow for an arbitrary linear constitutive relation between the field strength 2-form and induction 2-form density if crucial hyperbolicity and energy conditions are satisfied, which render the theory predictive and physically interpretable. Taking into account the higher-order polynomial dispersion relation and associated causal structure of general linear electrodynamics, we carefully develop its Hamiltonian formulation from first principles. Canonical quantization of the resulting constrained system then results in a quantum vacuum which is sensitive to the constitutive tensor of the classical theory. As an application we calculate the Casimir effect in a birefringent linear optical medium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗