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DOE OSTI2024

Code Benchmark of Depressurized Conduction Cooldown Transient in the High Temperature Test Facility

This paper presents results from modeling of a depressurized conduction cooldown (DCC) transient at the High Temperature Test Facility (HTTF) as part of the OECD-NEA Thermal Hydraulics Code Validation Benchmark for High-Temperature Gas-Cooled Reactors using HTTF Data . This paper briefly describes the benchmark and the models being used. It then presents a comparison of steady state and transient results based on the Problem 2 Exercise 1A and 1B definitions. We compare block and helium temperature distributions, mass flow distribution, and energy balance in steady state. All models show comparable mass flow distributions and energy balances. The temperatures within the core and outer regions are comparable in all models too, but inner reflector temperatures can vary significantly. Despite that, we find that the models are in good agreement for the full-power steady state. In the DCC, we look at block temperature at the core midplane and RCCS water exit temperature. The INL and ANL models are found to be in excellent agreement with one another on block temperature over time, while the agreement when the KAERI and NRG models are added into consideration is good. Differences in the transient heat removal from the RCCS cause the differences in block temperature over time in these models. The CNL models show similar trends to the INL, ANL, KAERI, and NRG models, but the temperatures are high because the volumes used in calculating the average temperature include the heater rods in the CNL models only. The HUN-REN model shows results that suggest significantly lower heat removal in the RCCS which merit further investigation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2014

Computer code for double beta decay QRPA based calculations

The computer code developed by our group some years ago for the evaluation of nuclear matrix elements, within the QRPA and PQRPA nuclear structure models, involved in neutrino-nucleus reactions, muon capture and β{sup ±} processes, is extended to include also the nuclear double beta decay.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

Plasma transport in an Eulerian AMR code

A plasma transport model has been implemented in an Eulerian AMR radiation-hydrodynamics code, xRage, which includes plasma viscosity in the momentum tensor, viscous dissipation in the energy equations, and binary species mixing with consistent species mass and energy fluxes driven by concentration gradients, ion and electron baro-diffusion terms and temperature gradient forces. The physics basis, computational issues, numeric options, and results from several test problems are discussed. The transport coefficients are found to be relatively insensitive to the kinetic correction factors when the concentrations are expressed with the molar fractions and the ion mass differences are large. The contributions to flow dynamics from plasma viscosity and mass diffusion were found to increase significantly as scale lengths decrease in an inertial confinement fusion relevant Kelvin-Helmholtz instability mix layer. The mixing scale lengths in the test case are on the order of 100 μm and smaller for viscous effects to appear and 10 μm or less for significant ion species diffusion, evident over durations on the order of nanoseconds. The temperature gradient driven mass flux is seen to deplete a high Z tracer ion at the ion shock front. The plasma transport model provides the generation of the atomic mix per unit of interfacial area between two species with no free parameters. The evolution of the total atomic mix then depends also on an accurate resolution or estimate of the interfacial area between the species mixing by plasma transport. High resolution simulations or a more Lagrangian-like treatment of species interfaces may be required to distinguish plasma transport and numerical diffusion in an Eulerian computation of complex and dynamically evolving mix regions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Visualizing Hierarchical Performance Profiles of Parallel Codes Using CallFlow

Calling context trees (CCTs) couple performance metrics with call paths, helping understand the execution and performance of parallel programs. To identify performance bottlenecks, programmers and performance analysts visually explore CCTs to form and validate hypotheses regarding degraded performance. However, due to the complexity of parallel programs, existing visual representations do not scale to applications running on a large number of processors. In this work, we present CallFlow, an interactive visual analysis tool that provides a high-level overview of CCTs together with semantic refinement operations to progressively explore CCTs. Using a flow-based metaphor, we visualize a CCT by treating execution time as a resource spent during the call chain, and demonstrate the effectiveness of our design with case studies on large-scale, production simulation codes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

RELAP-7 Software Verification and Validation Plan - Requirements Traceability Matrix (RTM) Part 2: Code Assessment Strategy, Procedure, and RTM Update

This document addresses two subjects involved with the RELAP-7 Software Verification and Validation Plan (SVVP): (i) the principles and plan to assure the independence of RELAP-7 assessment through the code development process, and (ii) the work performed to establish the RELAP-7 assessment plan, i.e., the assessment strategy, literature review, and identification of RELAP-7 requirements. Then, the Requirements Traceability Matrices (RTMs) proposed in previous document (INL-EXT-15-36684) are updated. These RTMs provide an efficient way to evaluate the RELAP-7 development status as well as the maturity of RELAP-7 assessment through the development process.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

FY25 status report on the addition of candidate materials in Class B Code Case

This report provides the time-dependent allowable stress calculation strategy leveraging the limited creep rupture tests data generated to support the allowable stress for 100,000 hours in American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code (BPVC), Section II, Part D. A variable confidence index procedure to extrapolate material properties to support 500,000 hours design life is discussed. Time-dependent allowable stresses for Class B component design and analysis are presented for Grade 1 and Grade 2 of Alloy 625. The presented data extrapolation and allowable stress calculation method will support new material addition using limited creep rupture data in the new ASME Boiler and BPVC, Section III, Division 5, Class B rules.

Part D↗

DOE OSTI2024

The black hole interior from non-isometric codes and complexity

Quantum error correction has given us a natural language for the emergence of spacetime, but the black hole interior poses a challenge for this framework: at late times the apparent number of interior degrees of freedom in effective field theory can vastly exceed the true number of fundamental degrees of freedom, so there can be no isometric (i.e. inner-product preserving) encoding of the former into the latter. In this paper we explain how quantum error correction nonetheless can be used to explain the emergence of the black hole interior, via the idea of “non-isometric codes protected by computational complexity”. We show that many previous ideas, such as the existence of a large number of “null states”, a breakdown of effective field theory for operations of exponential complexity, the quantum extremal surface calculation of the Page curve, post-selection, “state-dependent/state-specific” operator reconstruction, and the “simple entropy” approach to complexity coarse-graining, all fit naturally into this framework, and we illustrate all of these phenomena simultaneously in a soluble model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Efficient multi-scale representation of visual objects using a biologically plausible spike-latency code and winner-take-all inhibition

Deep neural networks have surpassed human performance in key visual challenges such as object recognition, but require a large amount of energy, computation, and memory. In contrast, spiking neural networks (SNNs) have the potential to improve both the efficiency and biological plausibility of object recognition systems. Here we present a SNN model that uses spike-latency coding and winner-take-all inhibition (WTA-I) to efficiently represent visual stimuli using multi-scale parallel processing. Mimicking neuronal response properties in early visual cortex, images were preprocessed with three different spatial frequency (SF) channels, before they were fed to a layer of spiking neurons whose synaptic weights were updated using spike-timing-dependent-plasticity. We investigate how the quality of the represented objects changes under different SF bands and WTA-I schemes. We demonstrate that a network of 200 spiking neurons tuned to three SFs can efficiently represent objects with as little as 15 spikes per neuron. Furthermore, studying how core object recognition may be implemented using biologically plausible learning rules in SNNs may not only further our understanding of the brain, but also lead to novel and efficient artificial vision systems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

CONV-3D Code Application for CFD-Modeling of Lead-Bismuth Coolant

The results of testing the three-dimensional CFD-code on problems very close to real processes for lead–bismuth eutectic are presented: flow in a 19-fuel element assembly with three spacing lattices and convection in the ‘tumbler’ model. The results of convergence on a sequence of grids permit drawing the conclusion that for a 19-fuel element assembly the error in the calculation of the friction coefficient on a more finely divided grid does not exceed 10% with two-fold smaller grid step in each direction. Similar arguments are valid for the calculation of the hydraulic resistance coefficient.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

A new database of building-space-specific internal loads and load schedules for performance based code compliance modeling of commercial buildings

Building-level loads and load profiles prescribed by current modeling rules save modelers time and avoid gaming during whole building performance modeling. However, recent studies show that they sometimes insufficiently capture the entire building performance due to the varied loads and load profiles for different space types. As a solution to this issue, this paper develops a database of building-space-specific loads and load profiles used in code compliance modeling. The existing sets of loads and load profiles are reviewed and the challenges behind using them for specific research topics are discussed. Then, the proposed method to develop the building-space-specific loads and load profiles is introduced. After that, the database for these building-space-specific loads and load profiles is presented. In addition, one case is studied to demonstrate the applications of these loads and load profiles. In this case study, three methods are used to develop building energy models: space-specific (using knowledge of the distribution and location of space types and applying the space-specific data in the developed database), building-level (assuming a lack of knowledge of the space types and using the building-level data in the developed database), and calculated-ratio (assuming knowledge of the distribution of space types but not their locations and calculating weighted average values based on the space-specific data in the developed database). Finally, the energy results simulated by using these three methods are compared, which show building-level methods can produce energy results up to 20% different than the space-specific methods. Finally, this paper discusses the application scope and maintenance of this new database.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Review of Codes and Standards for Energy Storage Systems

This article identifies several examples of industry efforts and successes in removing gaps in energy storage (ES) Codes & Standards (C&S) by updating or creating and publishing new standards. A particular challenge discussed in this article is that while modern battery technologies including lithium ion (Li-ion) increase technical and economic viability of grid energy storage, newer battery technologies also present new or unknown risks to managing the safety of energy storage systems (ESS). There has been progress in filling gaps in published ES C&S that recognize and address the expanding range of technologies and their unique characteristics. However, there remain significant need and opportunity for researchers to contribute to the underlying knowledge base that informs development of technical references and standards, and ultimately the application of published standards for the effective and safe design and use of modern ESS.

Energy Storage, Codes and Standards↗

DOE OSTI2022

Ancestral archaea expanded the genetic code with pyrrolysine

The pyrrolysyl-tRNA synthetase (PylRS) facilitates the cotranslational installation of the 22nd amino acid pyrrolysine. Owing to its tolerance for diverse amino acid substrates, and its orthogonality in multiple organisms, PylRS has emerged as a major route to install noncanonical amino acids into proteins in living cells. Recently, a novel class of PylRS enzymes was identified in a subset of methanogenic archaea. Enzymes within this class (ΔPylSn) lack the N-terminal tRNA-binding domain that is widely conserved amongst PylRS enzymes, yet remain active and orthogonal in bacteria and eukaryotes. In this study, we use biochemical and in vivo UAG-readthrough assays to characterize the aminoacylation efficiency and substrate spectrum of a ΔPylSn class PylRS from the archaeon Candidatus Methanomethylophilus alvus. We show that, compared with the full-length enzyme from Methanosarcina mazei, the Ca. M. alvus PylRS displays reduced aminoacylation efficiency but an expanded amino acid substrate spectrum. To gain insight into the evolution of ΔPylSn enzymes, we performed molecular phylogeny using 156 PylRS and 105 pyrrolysine tRNA (tRNA Pyl ) sequences from diverse archaea and bacteria. This analysis suggests that the PylRS•tRNA Pyl pair diverged before the evolution of the three domains of life, placing an early limit on the evolution of the Pyl-decoding trait. Furthermore, our results document the coevolutionary history of PylRS and tRNA Pyl and reveal the emergence of tRNA Pyl sequences with unique A73 and U73 discriminator bases. The orthogonality of these tRNA Pyl species with the more common G73-containing tRNA Pyl will enable future efforts to engineer PylRS systems for further genetic code expansion.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

On the Green's function of the partially diffusion-controlled reversible ABCD reaction for radiation chemistry codes

Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Two deeply conserved non-coding sequences control PLETHORA1/2 expression and coordinate embryo and root development

Conserved non-coding sequences (CNSs) are integral elements of transcriptional regulation. Transcriptional tuning of PLETHORA (PLT) genes that encode master regulators of plant development is vital for embryogenesis and meristematic function. However, how the expression of PLT genes is modulated through CNSs remains unclear. Through motif-based mining of upstream sequences in 120 angiosperm genomes, we identified 21 conserved and lineage-specific CNSs, two of which are unusually long, similar, and colinear within eudicots. Using Arabidopsis thaliana, we demonstrate that these two deeply conserved elements, which we named BOX1 and BOX2, control PLT1 and PLT2 expression. CRISPR mutants within these elements specifically reduced PLT expression levels, and reporter lines revealed that deletion of either or both BOXes altered and/or abrogated the PLT2 expression pattern in the root tip, affecting the ability to rescue the plt1 plt2 double mutant. We further show that the influence of these elements on expression patterns is already exerted during embryogenesis and functional in the context of the early embryo. Finally, we reveal the existence of a BOX-mediated autoregulatory feedback loop that, in large part, explains CNS influence on expression patterns. We thus uncover a transcriptional mechanism by which genes encoding master regulators of embryo and root meristem development are regulated.

PLETHORA↗

DOE OSTI2025

Comparing quantum annealing and spiking neuromorphic computing for sampling binary sparse coding QUBO problems

We consider the problem of computing a sparse binary representation of an image. Given an image and an overcomplete, non-orthonormal basis, we aim to find a sparse binary vector indicating the minimal set of basis vectors that when added together best reconstruct the given input. We formulate this problem with an L 2 loss on the reconstruction error, and an L 0 loss on the binary vector enforcing sparsity. First, we solve the sparse representation QUBOs by solving them both on a D-Wave quantum annealer with Pegasus chip connectivity, as well as on the Intel Loihi 2 spiking neuromorphic processor using a stochastic Non-equilibrium Boltzmann Machine (NEBM). Second, using Quantum Evolution Monte Carlo with Reverse Annealing and iterated warm starting on Loihi 2 to evolve the solution quality from the respective machines. We demonstrate that both quantum annealing and neuromorphic computing are suitable for solving binary sparse coding QUBOs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code

An implementation of the vector potential approach (VPA) for treating the response of infinite periodic systems to static and dynamic electric fields has been initiated within the CRYSTAL code. The VPA method is based on the solution of a time-dependent Hartree-Fock or Kohn-Sham equation for the crystal orbitals wherein the usual scalar potential, that describes interaction with the field, is replaced by the vector potential. This equation may be solved either by perturbation theory or by finite field methods. With some modification all the computational procedures of molecular ab initio quantum chemistry can be adapted for periodic systems. Accessible properties include the linear and nonlinear responses of both the nuclei and the electrons. The programming of static field pure electronic (hyper)polarizabilities has been successfully tested. Dynamic electronic (hyper)polarizabilities, as well as infrared and Raman intensities, are in progress while the addition of finite fields for calculation of vibrational (hyper)polarizabilities, through nuclear relaxation procedures, will begin shortly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Computing observables in curved multifield models of inflation—A guide (with code) to the transport method

We describe how to apply the transport method to compute inflationary observables in a broad range of multiple-field models. The method is efficient and encompasses scenarios with curved field-space metrics, violations of slow-roll conditions and turns of the trajectory in field space. It can be used for an arbitrary mass spectrum, including massive modes and models with quasi-single-field dynamics. In this note we focus on practical issues. It is accompanied by a Mathematica code which can be used to explore suitable models, or as a basis for further development.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Depth-resolved Laue microdiffraction with coded apertures

A rapid data acquisition and reconstruction method is introduced to image the crystalline structure of materials and the associated strain and orientations at micrometre resolution using Laue diffraction. The method relies on scanning a coded aperture across the diffracted X-ray beam from broadband illumination and a reconstruction algorithm to resolve Laue microdiffraction patterns as a function of depth along the incident illumination path. It provides rapid access to full diffraction information for sub-micrometre volume elements in bulk materials. Both the theory and the experimental validation of this imaging approach are presented in this report.

36 MATERIALS SCIENCE↗