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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

An Evaluation of The Dynamic Physical Security Risk Assessment Methodology for Fleet-Wide Applications

The requirements for U.S. nuclear power plants to maintain a large onsite physical security force contribute to their high operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability (LWRS) program’s physical security pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. The conservatisms built into current security postures may be analyzed and minimized to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within LWRS program’s physical security pathway has successfully developed a dynamic force-on-force modeling framework using various computer simulation tools and integrating them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This integrated process for physical security analysis is named Modeling and Analysis for Safety Security using Dynamic EMRALD Framework (MASS-DEF). This document provides an update on the progress in applying the MASS-DEF process to an operating commercial nuclear power plant as well as additional industry feedback regarding use of the tool for other physical security risk-informed topics. This report is only a summary of the progress and does not contain specific modeling results as those contain sensitive security information. Previous reports described how a user could integrate their plant-specific force-on-force models with the dynamic simulation tool EMRALD, model operator actions, and integrate with probabilistic risk assessment tools, such as CAFTA (Computer Aided Fault Tree Analysis System) or SAPHIRE (Systems Analysis Programs for Hands-on Integrated Reliability Evaluations), and with thermal-hydraulic tools, such as RELAP-5 or MAAP. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report is an update the progress of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. This report also provides an update to the procedural guidance for the MASS-DEF process and an overview of the generic models available for use by utilities. This report does not contain any plant’s sensitive information and/or safeguards information. This study’s purpose was to verify that the results achieved using generic models are similar to actual plant results and refine our guidance on the use of the framework. This assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Anelasticity and Phase Transition During Ramp-Release in Tin

This study examines the qualitative features of an anelasticity model associated with the bowing of dislocations in the presence of phase transition. A simple physically plausible mechanism is introduced to describe the interaction of anelasticity and the transformation. Varying the anelastic parameters results in strong differences in the deviatoric stress response. The model is applied to study the behavior of tin (Sn) and compared to data from ramp driven compression-release experiments. Tin exhibits a complex phase diagram within a relatively accessible range of temperature and pressures and the characterization of its phases is considered an open problem with significant scientific merit. The coupling between anelasticity, plasticity, and phase transformation contributes to release wave features traditionally associated with the phase transition effect alone suggesting the importance of accounting for the effects jointly. Posterior distributions of the plastic and anelastic parameters are computed using Bayesian-inference-based methods, further highlighting the importance of anelasticity in this regime.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Kinetics-Informed Neural Networks

Chemical kinetics and reaction engineering consists of the phenomenological framework for the disentanglement of reaction mechanisms, optimization of reaction performance and the rational design of chemical processes. Here, we utilize feed-forward artificial neural networks as basis functions to solve ordinary differential equations (ODEs) constrained by differential algebraic equations (DAEs) that describe microkinetic models (MKMs). We present an algebraic framework for the mathematical description and classification of reaction networks, types of elementary reaction, and chemical species. Under this framework, we demonstrate that the simultaneous training of neural nets and kinetic model parameters in a regularized multi-objective optimization setting leads to the solution of the inverse problem through the estimation of kinetic parameters from synthetic experimental data. We analyze a set of scenarios to establish the extent to which kinetic parameters can be retrieved from transient kinetic data, and assess the robustness of the methodology with respect to statistical noise. Furthermore, this approach to inverse kinetic ODEs can assist in the elucidation of reaction mechanisms based on transient data.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Efficient and robust phase-split computations in the internal energy, volume, and moles ( UVN ) space

Phase-split computations in an isolated system, which in general may be defined as one where the total internal energy (U), volume (V), and the number of moles (N = N 1 , N 2 ,..., N n ) of the components are fixed at some specified set of values, involves the determination of the temperature (T), pressure (P), plus the amount and composition of the various phases that constitute the system. A simpler, but analogous problem is one where T, P, and N are specified instead. In TPN space, one may first perform a stability analysis to determine whether the system is stable, meaning whether at equilibrium it will split up into multiple phases or remain in single phase. If the single-phase state is unstable, the stability analysis reliably provides a good set of initial guesses in the subsequent phase-split computations. In UVN space, however, we demonstrate that the stability analysis (which is the main subject of our earlier study [1]) may not in general provide good enough initial guesses; we offer alternative strategies for setting up good initial guesses. Furthermore, we show that a combination of successive substitution iteration (SSI) and Newton's method---two iterative methods that are prevalent in the literature in TPN space---facilitates a robust and efficient algorithm for phase-split computations in isolated systems. Finally, this combination has so far not been applied in UVN space.

02 PETROLEUM↗
DOE OSTI2022

Transport error estimation using residual Monte Carlo

The residual Monte Carlo (RMC) method is also known in the literature as sequential Monte Carlo and reduced-source Monte Carlo. Given a Monte Carlo method for solving a linear equation and an approximate solution to that system, the residual method enables use of essentially the same Monte Carlo algorithm to directly compute the additive error or “defect” associated with the approximate solution. As the size of the defect decreases relative to the size of the solution, the residual Monte Carlo method becomes increasingly efficient relative to the standard Monte Carlo (SMC) method. Here we present a new RMC algorithm for evaluating the space-angle error in S n radiation transport solutions, and provide computational examples demonstrating that it can be far more efficient than SMC for this purpose. Herein we also describe a particular pitfall that must be avoided if RMC is to be efficient, and explain why the performance of RMC can significantly differ between different transport problems and different quantities of interest for the same problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Improving Estimation of the Koopman Operator with Kolmogorov–Smirnov Indicator Functions

It has become common to perform kinetic analysis using approximate Koopman operators that transform high-dimensional timeseries of observables into ranked dynamical modes. The key to the practical success of the approach is the identification of a set of observables that form a good basis on which to expand the slow relaxation modes. Good observables are, however, difficult to identify a priori and suboptimal choices can lead to significant underestimations of characteristic time scales. Leveraging the representation of slow dynamics in terms of Hidden Markov Models (HMM), we propose a simple and computationally efficient clustering procedure to infer surrogate observables that form a good basis for slow modes. Here, we apply the approach to an analytically solvable model system as well as on three protein systems of different complexities. We consistently demonstrate that the inferred indicator functions can significantly improve the estimation of the leading eigenvalues of Koopman operators and correctly identify key states and transition time scales of stochastic systems, even when good observables are not known a priori.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Stochasticity in the Switching of Nanodisks for Probabilistic Computing

Stochasticity in magnetic nanodevices is an essential characteristic for harnessing these devices to computing based on population coding or the building blocks of probabilistic computing, p-bits. A magnetic tunneling junction (MTJ) consisting of a patterned magnetic element is considered a promising computing unit in the concept of artificial neurons and p-bits. A comprehensive understanding of the stochasticity in the switching of patterned magnetic elements is crucial for realizing MTJ-based probabilistic computing technology. In the present work, the stochastic behavior in the switching process of a perpendicularly magnetized Co/Pt disk within an array was directly observed utilizing full-field soft X-ray microscopy. Within 50 repeated hysteretic cycles, the stochastic magnetization switching of individual Co/Pt disks within disk arrays is identified. We found that the stochasticity in the magnetization switching of disks considerably depends on the disk size. The stochasticity initially decreases as the disk radius gets bigger from 125 to 375 nm (region I), then increases with further enlarging the disk size to 625 nm (region II). The variance of thermal fluctuation relevant to the disk size and the multilevel switching within a disk are severely involved in the observed size-dependent stochasticity. Furthermore, this work provides the way for controlling the stochasticity in the switching of nanopatterned elements, which is a key aspect of MTJ-based probabilistic computing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A fast quantum route to random numbers

Here, using a quantum computer to speed up one step in a textbook approach to generating random numbers proves to be a savvy strategy, and one that could make good use of quantum computers that will be available in the near future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Boundaries of quantum supremacy via random circuit sampling

Abstract Google’s quantum supremacy experiment heralded a transition point where quantum computers can evaluate a computational task, random circuit sampling, faster than classical supercomputers. We examine the constraints on the region of quantum advantage for quantum circuits with a larger number of qubits and gates than experimentally implemented. At near-term gate fidelities, we demonstrate that quantum supremacy is limited to circuits with a qubit count and circuit depth of a few hundred. Larger circuits encounter two distinct boundaries: a return of a classical advantage and practically infeasible quantum runtimes. Decreasing error rates cause the region of a quantum advantage to grow rapidly. At error rates required for early implementations of the surface code, the largest circuit size within the quantum supremacy regime coincides approximately with the smallest circuit size needed to implement error correction. Thus, the boundaries of quantum supremacy may fortuitously coincide with the advent of scalable, error-corrected quantum computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

LTAU-FF: Loss Trajectory Analysis for Uncertainty in atomistic Force Fields

Model ensembles are effective tools for estimating prediction uncertainty in deep learning atomistic force fields. However, their widespread adoption is hindered by high computational costs and overconfident error estimates. In this work, we address these challenges by leveraging distributions of per-sample errors obtained during training and employing a distance-based similarity search in the model latent space. Our method, which we call LTAU (Loss Trajectory Analysis for Uncertainty), efficiently estimates the full probability distribution function of errors for any test point using the logged training errors, achieving speeds that are 2–3 orders of magnitudes faster than typical ensemble methods and allowing it to be used for tasks where training or evaluating multiple models would be infeasible. We apply LTAU towards estimating parametric uncertainty in atomistic force fields (LTAU-FF), demonstrating that it produces well-calibrated confidence intervals and predicts errors that correlate strongly with the true errors for data near the training domain. Furthermore, we show that the errors predicted by LTAU-FF can be used in practical applications for detecting out-of-domain data, tuning model performance, and predicting failure during simulations. We believe that LTAU will be a valuable tool for uncertainty quantification in atomistic force fields and is a promising method that should be further explored in other domains of machine learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Molecular Recognition with Resolution Below 0.2 Angstroms Through Thermoregulatory Oscillations in Covalent Organic Frameworks

Crystalline materials with uniform molecular-sized pores are desirable for a broad range of applications, such as sensors, catalysis, and separations. However, it is challenging to tune the pore size of a single material continuously and to reversibly distinguish small molecules (below 4 angstroms). We synthesized a series of ionic covalent organic frameworks using a tetraphenoxyborate linkage that maintains meticulous synergy between structural rigidity and local flexibility to achieve continuous and reversible (100 thermal cycles) tunability of “dynamic pores” between 2.9 and 4.0 angstroms, with resolution below 0.2 angstroms. This results from temperature-regulated, gradual amplitude change of high-frequency linker oscillations. These thermoelastic apertures selectively block larger molecules over marginally smaller ones, demonstrating size-based molecular recognition and the potential for separating challenging gas mixtures such as oxygen/nitrogen and nitrogen/methane.

crystalline materials↗
DOE OSTI2020

INTEGRATED WORKFLOW MANAGEMENT FOR PARTICLE ACCELERATOR SIMULATION

Supercomputing systems are used for a wide range of computationally demanding tasks in many fields of science and engineering. They play a key role in numerical simulation, in which mathematical models are computed in order to simulate the behavior of physical systems. Scientists and engineers that use supercomputers for numerical simulation often have their productivity limited by the need to manually organize and manage extremely large amounts of data that are often produced and consumed by the software programs run on these systems. Recognizing these limitations, Kitware Inc. (Clifton Park, NY) and SLAC National Accelerator Laboratory (Menlo Park, CA) are developing an advanced software platform that can reduce the cognitive overhead required by knowledge workers when using supercomputers for numerical simulation. Phase I of the project is complete and includes the development of new capabilities for organizing simulation project files, improvements to the user interface and overall usability, and deployment of a “middle tier” server to sit between user desktop machines and supercomputers to offload much of the data management workload. The project also developed prototype software for executing sequences of numerical simulations, and a prototype for migrating supercomputing software to cloud-based computing systems to provide a potential alternative to supercomputers with different logistical and price-to-performance tradeoffs.

Tourtellott, John↗
DOE OSTI2023

Validating ENDF/B-VIII.1beta1 with LLNL Pulsed-Sphere Neutron-Leakage Spectra [Slides]

In this presentation 6 Li Distinct changes are observed. 235 U Discussion shows Improvements (seen in VIII.1beta0) are coming from new PFNS informed by Chi-Nu experimental data. Additionally, 239 Pu large changes coming from inelastic scattering. 9 Be ENDF/B-VIII.0 shows to be better right after elastic peak while 16 O had slight changes. 19 F had small improvements in ENDF/B-VIII.1 and 56 Fe had noticeable changes in thicker spheres. Examples of negligible changes for the sake of completeness are given.

16-Oxygen↗
DOE OSTI2025

Novel Relativistic Electronic Structure Theories for Actinide-Containing Compounds

Actinides of importance to basic energy sciences contain electrons moving at speed comparable to the speed of light. Reliable computational simulation of these electrons and hence actinide chemistry requires accurate description of relativistic effects. The present project advances computational actinide chemistry with development of new methodologies, algorithms, and computer programs in relativistic quantum chemistry, as well as applications to actinide chemistry and spectroscopy. A new “electrons-only” exact two-component approach has been developed to provide efficient treatments of relativistic effects, while maintaining chemical accuracy. New computational algorithms developed here extend the applicability of relativistic electron-correlation methods to larger molecules. The method-development work in this project also features the first implementation of analytic gradient technique for relativistic electron-correlation methods, which provides significantly enhanced ability to compute properties for molecules containing actinides. The applicability and usefulness of these new methods and computer programs have been demonstrated in calculations of actinide-containing molecules to facilitate understanding of actinide chemistry and spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

METHODOLOGY AND APPLICATION OF PHYSICAL SECURITY EFFECTIVENESS BASED ON DYNAMIC FORCE-ON-FORCE MODELING

This paper describes ongoing work within the Light Water Reactor Sustainability (LWRS) Program at Idaho National Laboratory (INL) to optimize security and cost of nuclear power plants (NPPs). It reviews the conservatisms in conventional physical security posture and regulations. It introduces the dynamic risk assessment tool developed at INL, Event Modeling Risk Assessment using Linked Diagrams (EMRALD). The dynamic assessment methodology leverages EMRALD to process results of force-on-force (FOF) simulations and crediting safety mitigation actions from probabilistic risk assessment (PRA) models as well as diverse and flexible coping strategies (FLEX) mitigation strategies. Timing information from these simulations are compared against the available time to perform mitigations obtained from Reactor Excursion and Leak Analysis Program (RELAP5) simulations. To illustrate the methodology, a station blackout (SBO) attack scenario was modeled in commercially available FOF simulation tools. The simulation results provide valuable insights into possible attack outcomes and as the probabilistic risk of a core damage event given these outcomes. Safety mitigation procedures were modeled in EMRALD, and were dependent on the attack outcomes by considering human operator uncertainties. RELAP5 simulations incorporating human and hardware uncertainties were performed to estimate the distribution of time-to-core damage. The results demonstrate that, even in the extreme case of a successful adversarial attack, plant mitigation strategies provide significantly high-likelihood of preventing radiological release. The proposed modeling and simulation framework of integrating FLEX equipment with FOF models enables the NPPs to credit FLEX portable equipment in the plant security posture, resulting in an efficient and optimized physical security.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Final Technical Report

Explore the source record for details and available documents.

97 MATHEMATICS AND COMPUTING↗