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DOE OSTI2021

A Bayesian Calibration Framework with Embedded Model Error for Model Diagnostics

We study the utility and performance of a Bayesian model error embedding construction in the context of molecular dynamics modeling of metallic alloys, where we embed model error terms in existing interatomic potential model parameters. To alleviate the computational burden of this approach, we propose a framework combining likelihood approximation and Gaussian process surrogates. Here we leverage sparse Gaussian process techniques to construct a hierarchy of increasingly accurate but more expensive surrogate models. This hierarchy is then exploited by multilevel Markov chain Monte Carlo methods to efficiently sample from the target posterior distribution. We illustrate the utility of this approach by calibrating an interatomic potential model for a family of gold-copper alloys. In particular, this case study highlights effective means for dealing with computational challenges with Bayesian model error embedding in large-scale physical models, and the utility of embedded model error for model diagnostics.

Bayesian inference↗

DOE OSTI2024

SmoQyDQMC.jl: A flexible implementation of determinant quantum Monte Carlo for Hubbard and electron-phonon interactions

We introduce the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo algorithm. SmoQyDQMC.jl supports generalized tight-binding Hamiltonians with on-site Hubbard and generalized electron-phonon ( e e -ph) interactions, including non-linear e e -ph coupling and anharmonic lattice potentials. Our implementation uses hybrid Monte Carlo methods with exact forces for sampling the phonon fields, enabling efficient simulation of low-energy phonon branches, including acoustic phonons. The SmoQyDQMC.jl package also uses a flexible scripting interface, allowing users to adapt it to different workflows and interface with other software packages in the Julia ecosystem. The code for this package can be downloaded from our GitHub repository at https://github.com/SmoQySuite/SmoQyDQMC.jl or installed using the Julia package manager. The online documentation, including examples, can be obtained from our document page at https://smoqysuite.github.io/SmoQyDQMC.jl/stable/.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Codebase release r0.3 for SmoQyDQMC.jl

Cohen-Stead, Benjamin (ORCID:0000000279156280)↗

DOE OSTI2012

Integral Criticality Estimators in MCATK(U)

The Monte Carlo Application Toolkit (MCATK) is a component-based software toolset for delivering customized particle transport solutions using the Monte Carlo method. Currently under development in the XCP-MCC group at Los Alamos National Laboratory, the toolkit has the ability to estimate the k eff and α eigenvalues for static geometries. This paper presents a description of the estimators and variance reduction techniques available in the toolkit and includes a preview of those slated for future releases. Along with the description of the underlying algorithms is a description of the available user inputs for controlling the iterations. The paper concludes with a comparison of the MCATK results with those provided by analytic solutions. The results match within expected statistical uncertainties and demonstrate MCATK's usefulness in estimating these important quantities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

Hybrid models for the simulation of microstructural evolution influenced by coupled, multiple physical processes

Most materials microstructural evolution processes progress with multiple processes occurring simultaneously. In this work, we have concentrated on the processes that are active in nuclear materials, in particular, nuclear fuels. These processes are coarsening, nucleation, differential diffusion, phase transformation, radiation-induced defect formation and swelling, often with temperature gradients present. All these couple and contribute to evolution that is unique to nuclear fuels and materials. Hybrid model that combines elements from the Potts Monte Carlo, phase-field models and others have been developed to address these multiple physical processes. These models are described and applied to several processes in this report. An important feature of the models developed are that they are coded as applications within SPPARKS, a Sandiadeveloped framework for simulation at the mesoscale of microstructural evolution processes by kinetic Monte Carlo methods. This makes these codes readily accessible and adaptable for future applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2013

Historic American engineering record. Nevada national security site, Bren Tower Complex. Written historical and descriptive data and field records

The BREN (Bare Reactor Experiment, Nevada) Tower Complex is significant for its role in the history of nuclear testing, radiation dosimetry studies, and early field testing of the Strategic Missile Defense System designs. At the time it was built in 1962, the 1,527 ft (465 m) BREN Tower was the tallest structure west of the Mississippi River and exceeded the height of the Empire State Building by 55 ft (17 m). It remains the tallest ever erected specifically for scientific purposes and was designed and built to facilitate the experimental dosimetry studies necessary for the development of accurate radiation dose rates for the survivors of Hiroshima and Nagasaki. The tower was a key component of the Atomic Bomb Casualty Commission’s (ABCC) mission to predict the health effects of radiation exposure. Moved to its current location in 1966, the crucial dosimetry studies continued with Operation HENRE (High Energy Neutron Reactions Experiment). These experiments and the data they generated became the basis for a dosimetry system called the Tentative 1965 Dose or more commonly the T65D model. Used to estimate radiation doses received by individuals, the T65D model was applied until the mid-1980s when it was replaced by a new dosimetry system known as DS86 based on the Monte Carlo method of dose rate calculation. However, the BREN Tower data are still used for verification of the validity of the DS86 model. In addition to its importance in radiation heath effects research, the BREN Tower Complex is also significant for its role in the Brilliant Pebbles research project, a major component of the Strategic Defense Initiative popularly known as the “Star Wars” Initiative. Instigated under the Reagan Administration, the program’s purpose was to develop a system to shield the United States and allies from a ballistic missile attack. The centerpiece of the Strategic Defense System was space-based, kinetic-kill vehicles. In 1991, BREN Tower was used for the tether tests of the Brilliant Pebbles prototype vehicle at the earth’s surface prior to the more costly space testing program. The success of these tests established the Brilliant Pebbles program as an essential component of America’s space-based missile defense system even after the dismantling of the Soviet Union. Data from the Brilliant Pebbles research program continues to inspire current missile defense system research (Independent Working Group 2009).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Collaborative Research: A Model of Partially Ionized Plasma Flows with Kinetic Treatment of Neutral Atoms and Nonthermal Ions

Interactions of flows of partially ionized, magnetized plasma are frequently accompanied by the presence of both thermal and non-thermal (pickup) ion components. Such interactions cannot be modeled using traditional MHD equations and require more advanced approaches to treat them. If a nonthermal component of ions is formed due to charge exchange and collisions between the thermal (core) ions and neutrals, it experiences the action of magnetic field, its distribution function is isotropized, and it soon acquires the velocity of the ambient plasma without being thermodynamically equilibrated. This situation, e. g., takes place in the outer heliosphere - the part of interstellar space beyond the solar system whose properties are determined by the solar wind interaction with the local interstellar medium. This is also possible in laboratory, at million degrees and above, when plasma is conducting electricity far too well, which makes Ohmic heating ineffective. To attain the target temperatures one needs additional heating eventually playing a dominant role. Among such sources is a so-called neutral particle beam heating. This is a wide-spread technique (Joint European Torus and International Thermonuclear Experimental Reactor experiments) based on the injection of powerful beams of neutral atoms into ohmically preheated plasma. In this project we have investigated the energy and density separation between the thermal and nonthermal components in the solar wind and interstellar plasmas. A new model has been developed in which we solve the ideal MHD equations for mixture of all ions and the kinetic Boltzmann equation to describe the transport of neutral atoms. As a separate capability, we can treat the flow of neutral atoms in a multi-component fashion, where neutral atoms born in each thermodynamically distinct regions are governed by the Euler gas dynamic equations. We also describe the behavior of pickup ions either kinetically, using the Fokker–Planck equation, or as a separate fluid. Our numerical simulations have demonstrated that pickup ions play a major role in the interaction of the solar wind and (partially ionized) interstellar medium plasmas. Our teams have investigated the stability of the surface (the heliopause) that separates the solar wind from the local interstellar medium, the transport of galactic cosmic rays, the properties of the heliotail flow, and modifications to the bow wave in front of the heliopause due to charge exchange between the neutral H atoms born in the solar wind and interstellar ions. Modeling results have been validated against observational data, such as obtained by the Interstellar Boundary Explorer (IBEX), and made it possible to shed light on the structure of energetic neutral atom maps created by this spacecraft.. We have also demonstrated that charge-exchange modulated heliosphere is a source of anisotropy of the multi-TeV cosmic ray flux observed in a number of Earth-bound air shower experiments. Newly developed codes are implemented within a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), a publicly available code being developed by our team for over 12 years. MS-FLUKSS scales well up to 160,000 computing cores and has been ported on major supercomputers in the country. Efficient parallelization and data choreography in the continuum simulation modules are provided by Chombo, an adaptive mesh refinement framework managed by Phillip Colella’s team at LBNL. We have implemented in-house, hybrid (MPI+OpenMP) parallelization of the kinetic modules that solve the Boltzmann equation with a Monte Carlo method. Currently, the kinetic modules are being rewritten to take advantage of the modern CPU-GPU supercomputer architecture. The scope of the project allowed us to enhance plasma research and education in such broad, multidis- ciplinary field as physics of partially ionized plasma and its application to space physics and fusion science. Besides the impact on the modeling of complex physical systems, our approach to computational resource management for complex codes utilizing multiple algorithm technologies appears to be a major advance on current approaches. The development of sophisticated resource management will be essential for all future modeling efforts that incorporate a diversity of scales and physical processes. Our effort provided leadership in promoting computational science and plasma physics within the UAH and FIT campuses and, through the training of a broad spectrum of scientists and engineers, foster new technologies across the country.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Development of a General Form CO 2 and Brine Flux Input Model

The National Risk Assessment Partnership (NRAP) project is developing a science-based toolset for the quantitative analysis of the potential risks associated with changes in groundwater chemistry from CO 2 injection. In order to address uncertainty probabilistically, NRAP is developing efficient, reduced-order models (ROMs) as part of its approach. These ROMs are built from detailed, physics-based process models to provide confidence in the predictions over a range of conditions. The ROMs are designed to reproduce accurately the predictions from the computationally intensive process models at a fraction of the computational time, thereby allowing the utilization of Monte Carlo methods to probe variability in key parameters. This report presents the procedures used to develop a generalized model for CO 2 and brine leakage fluxes based on the output of a numerical wellbore simulation. The resulting generalized parameters and ranges reported here will be used for the development of third-generation groundwater ROMs.

58 GEOSCIENCES↗

DOE OSTI2017

Confidence Intervals from Realizations of Simulated Nuclear Data

Various statistical techniques are discussed that can be used to assign a level of confidence in the prediction of models that depend on input data with known uncertainties and correlations. The particular techniques reviewed in this paper are: 1) random realizations of the input data using Monte-Carlo methods, 2) the construction of confidence intervals to assess the reliability of model predictions, and 3) resampling techniques to impose statistical constraints on the input data based on additional information. These techniques are illustrated with a calculation of the keff value, based on the 235 U(n, f) and 239 Pu (n, f) cross sections.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Probabilistic Economic Valuation of Safety Margin Management

The goal of this project was to explore a new methodology for evaluation of potential safety margin upgrades to add a new instrument to the Risk Informed Safety Margin Characterization (RISMC) toolkit. To this end, the RAVEN code developed by the Idaho National Laboratory was used to perform a cost-benefit analysis of several potential power plant safety upgrades to compare the material cost of the upgrades with the probabilistic benefit of avoiding accident scenario consequences to find the most cost-effective safety upgrades. By coupling RAVEN to MELCOR to drive Monte-Carlo method stochastic parameter analysis and using data from existing nuclear codes, as well as MELCOR’s radionuclide relocation tracking capabilities, the radionuclide release source term activity in a severe accident scenario can be estimated. Severe Accident Mitigation upgrades were benchmarked against the Hardened Containment Ventilation upgrade mandated by the USNRC for Mk1 BWRs using dollars spent per Curie of release prevented as a metric by which to evaluate the economic efficacy of the upgrades. Additionally, Fault Tree/Event Tree-based analyses were performed to compare older methods of evaluation to the methodology pioneered in this work, and Monthly Operating Report (MORP) outage data was analyzed for insights into power plant outage optimization and reduction.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2019

Being Scientific: Saryu Fensin: Sparking innovations in both materials science and shock physics

As an enterprising materials scientist, Saryu Fensin leverages both experiments and simulations to improve understanding of how materials behave when subjected to extreme forces. Her aim is to use the complementary techniques to design and develop innovative materials for use in extreme conditions such as stockpile-focused applications. “To certify our stockpile with confidence, we need to understand the role a material’s microstructure plays in determining its dynamic properties,” Saryu says. “I’m hoping to solve this puzzle and improve our predictive capability to model material response in extreme conditions. Achieving this kind of specific controlled functionality of materials could have a big impact on the Laboratory’s national security science mission.” Her tools include molecular dynamics, Monte Carlo methods, gas gun experiments, metallography and various microscopy techniques. She looks forward to the prospect of new capabilities that could let her "see" inside materials.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Using Charge-Coupled Devices to Characterize Neutron Events

Ultra-cold neutrons (UCNs) are free neutrons with less than 300 neV of kinetic energy. UCNs are useful for studying position-dependent quantum states, as they are only influenced by Earth’s gravity. Precise measurements of these quantum states can give great insight into dark matter, dark energy, and quantum gravity. We have been calibrating and testing a charge-coupled device (CCD) so that it can be coated with boron-10 to track the reaction products produced between the boron and UCNs. Additionally, we have been using a simulation software package called The Stopping and Range of Ions in Matter (SRIM), which uses Monte Carlo methods to track ions in a chosen target. This package is useful to find a correlation between incident ion angles and 2D variance of the CCD hit.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Neuromorphic scaling advantages for energy-efficient random walk computations

Computing stands to be radically improved by neuromorphic computing (NMC) approaches inspired by the brain's incredible efficiency and capabilities. Most NMC research, which aims to replicate the brain's computational structure and architecture in man-made hardware, has focused on artificial intelligence; however, less explored is whether this brain-inspired hardware can provide value beyond cognitive tasks. We demonstrate that high-degree parallelism and configurability of spiking neuromorphic architectures makes them well-suited to implement random walks via discrete time Markov chains. Such random walks are useful in Monte Carlo methods, which represent a fundamental computational tool for solving a wide range of numerical computing tasks. Additionally, we show how the mathematical basis for a probabilistic solution involving a class of stochastic differential equations can leverage those simulations to provide solutions for a range of broadly applicable computational tasks. Despite being in an early development stage, we find that NMC platforms, at a sufficient scale, can drastically reduce the energy demands of high-performance computing platforms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

What the collapse of the ensemble Kalman filter tells us about localization of particle filters

This presentation is being given by Matthias Morzfeld, subcontractor to NSTec, at the 12th International Conference on Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing in Stanford, CA on August 18, 2016. Information on the conference may be found at http://mcqmc2016.stanford.edu/.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Nucleon momentum distributions for local chiral interactions [Slides]

We use quantum Monte Carlo methods to calculate single- and two-nucleon momentum distributions in 4 He, 12 C, and 16 O. We use correlated many-body wave functions optimized for local chiral interactions up to next-to-next-to-leading order (N 2 L0).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Ab initio short-range-correlation scaling factors in nuclei up to A=40

We use quantum Monte Carlo methods to calculate the short-range-correlation scaling factor a 2 in nuclei up to 40 Ca as ratio of two-nucleon coordinate-space densities in the limit of short interparticle distance. We employ both phenomenological potentials and local chiral interactions up to next-to-next-to-leading (N 2 LO) order for different values of the cutoff R 0 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Uncertainty Analysis for a Criticality Benchmark [Slides]

This presentation discusses how KRUSTY was analyzed with LANL’s MCNP neutron transport code, Monte Carlo N-Particle. In the Monte Carlo method, neutrons are born in fission events and fly around the geometry having events (e.g., scatter, capture, fission, escape) according to the natural probabilities. “Natural probabilities” are given as neutron cross sections , which are measured and evaluated nuclear data. One of the goals of the benchmark project is to improve the nuclear cross sections (and the codes that use them). In this work, the response of interest is called k eff , which describes the neutron multiplication in a near critical system. Like most quantities, k eff is not measured directly; it is only inferred. In summation, MCNP results for k eff matched the measurements extremely well. The evaluated uncertainties are asymmetric and smaller than 0.00100 (e.g., + 0.00080 / – 0.00062). The largest uncertainties are due to alignment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Subcritical Californium Source Drive Noise Analysis Measurements With Unreflected Uranium (93.15) Hydride

On July 6, 1989, subcritical californium source-driven noise analysis (CSDNA) measurements were performed with bare uranium hydride cylindrical assemblies at the Los Alamos National Laboratory Critical Experiments Facility in KIVA 1. Three configurations of ~7.5 cm radius-enriched (93.15 wt. % 235 U) uranium hydride with a density of ~10 g/cm 3 cylinders were assembled with uranium hydride heights of ~11, ~14, and ~16 cm. The uranium hydride (~2 and ~3 cm high) was in thin-welded stainless steel cans. The neutron multiplication factors obtained on-line from the measured ratios of spectral densities were 0.942 ± 0.002, 0.917 ± 0.003, and 0.867 ± 0.004 for uranium hydride heights of ~16, ~14, and ~11 cm., respectively. Neutron multiplication factors for these three configurations calculated by Los Alamos National Laboratory Monte Carlo methods were 0.952 ± 0.005, 0.922 ± 0.005, and 0.860 ± 0.005, all of which are in good agreement with the measurements. The break frequency noise analysis data could be fitted to obtain the prompt neutron decay constant at all subcritical states. Some data presented in this report are from notes that are not in the logbooks. A discussion of the two different point kinetics theories of the measurements that illustrated the deficiencies of the rigorous theory at low neutron multiplication factors (k eff < 0.80) is given in an Appendix. These measurements may be the only configuration of unreflected, highly enriched uranium hydride configuration assembled. The presence of hydrogen diluted the uranium density, decreasing the reactivity, but this is offset by slowing down the neutron energy to the energy ranges of higher-fission cross sections. Extrapolations to delayed critical indicate that adding one more 3 cm can and one more 2 cm can would result in the unreflected cylindrical system being slightly above critical with a critical mass of ~37 kg, which is considerably less than the critical mass of an unreflected and unmoderated highly enriched uranium metal sphere. An unreflected, highly enriched uranium hydride sphere would have a critical mass less than 37 kg.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗