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DOE OSTI2023

Quantum Application Specifications and Benchmarks

This software describes computational tasks for quantum computers that are derived from LANL basic science research applications such as the modeling of materials, chemicals and compounds at atomic scales. The computations focus on quantum simulation tasks, such as quantum dynamics, thermal state preparation and ground state estimation. The primary function of the software is to develop estimates of the requirements for large-scale fault-tolerant quantum computers to solve these scientific computations. The secondary focus of the software are codes for assessing the limitations of conducting quantum computations on classical computers.

Coffrin, Carleton↗

DOE OSTI2017

Application of a bayesian belief network model to reliability assessment of nuclear safety-related software - 207

As the instrumentation and control (I and C) systems in nuclear power plants (NPPs) have been replaced with digital-based systems, the need to incorporate software failures into NPP probabilistic risk assessments has arisen. In order to assess the probability of software failure on demand, a Bayesian belief network (BBN) model was developed which estimates the number of defects and the resulting probability of software failure on demand in nuclear safety-related software. To assess the feasibility of the BBN framework, the BBN model was applied to the prototype Integrated Digital Protection System-Reactor Protection System (IDiPS-RPS) to estimate the number of remaining faults and the software failure probability of a target software. The developmental- and V and V-activities carried out during the IDiPS-RPS development process were evaluated based on the well-defined checklist derived by the V and V team and were estimated based on expert elicitation. In addition, the attribute evaluations and the number of FPs of the target software is provided as the inputs for the BBN model. The application results showed the feasibility of using BBNs for quantifying software failure probabilities and several insights were gained from the applications of the BBN model. The proposed BBN framework can be applied to estimate the software failure probability for other safety-related NPP software and provide an insight on modeling the software development process that involves iterations between different development phases. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2014

sparse-msrf:A package for sparse modeling and estimation of fossil-fuel CO2 emission fields

The software is used to fit models of emission fields (e.g., fossil-fuel CO2 emissions) to sparse measurements of gaseous concentrations. Its primary aim is to provide an implementation and a demonstration for the algorithms and models developed in J. Ray, V. Yadav, A. M. Michalak, B. van Bloemen Waanders and S. A. McKenna, "A multiresolution spatial parameterization for the estimation of fossil-fuel carbon dioxide emissions via atmospheric inversions", accepted, Geoscientific Model Development, 2014. The software can be used to estimate emissions of non-reactive gases such as fossil-fuel CO2, methane etc. The software uses a proxy of the emission field being estimated (e.g., for fossil-fuel CO2, a population density map is a good proxy) to construct a wavelet model for the emission field. It then uses a shrinkage regression algorithm called Stagewise Orthogonal Matching Pursuit (StOMP) to fit the wavelet model to concentration measurements, using an atmospheric transport model to relate emission and concentration fields. Algorithmic novelties described in the paper above (1) ensure that the estimated emission fields are non-negative, (2) allow the use of guesses for emission fields to accelerate the estimation processes and (3) ensure that under/overestimates in the guesses do not skew the estimation.

None, JinaLee↗

DOE OSTI2014

sparse-msrf:A package for sparse modeling and estimation of fossil-fuel CO2 emission fields

Source record↗

DOE OSTI2015

Integrating decontamination strategies into a waste estimation support tool for radiological incidents - 15284

In the planning and preparedness stages for a response to a radiological incident, it is important to include waste management considerations when developing the decontamination/demolition/cleanup approach because waste management can be a driver for time and cost. An individualized type of strategy based on the occupancy of affected buildings may be an effective approach. The U.S. Environmental Protection Agency's (EPA's) Waste Estimation Support Tool (WEST) is a novel application of the Federal Emergency Management Agency (FEMA) Hazus-MH software. WEST enables users to estimate the characteristics, amount, and residual radioactivity of waste generated from remediation and cleanup activities after a radiological incident, including incidents caused by radiological dispersal devices and improvised nuclear devices, as well as nuclear power plant accidents. This paper will describe the recently released update to WEST, which includes the ability to export the waste estimate results back into ArcGIS for further visualization. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Concordance

Dimension reduction techniques have long been an important topic in statistics, and active subspaces (AS) have received much attention this past decade in the computer experiments literature. The most common approach towards estimating the AS is to use Monte Carlo with numerical gradient evaluation. This software takes a new approach towards estimating the active subspace, in which Multivariate Adaptive Regression Splines (MARS) is used as a surrogate model, and relevant calculation are obtained analytically. Using a MARS surrogate has many advantages including improved scaling, better estimation of active subspaces in high dimensions and the ability to handle a large number of prior distributions in closed form. This software is also capable of conducting a so-called "concordance analysis", using a generalization of ASs which we refer to as "Co-Active" subspaces.

Rumsey, Kelin↗

DOE OSTI2016

Waste Estimation from a Wide-Area Radiological Incident: The Impact of Geography and Urban Footprint - 16256

In the planning and preparedness stages for a response to a radiological incident, it is important to include waste management considerations when developing the decontamination/demolition/cleanup approach because waste management can be a driver for time and cost for return to normalcy. Waste management is also inextricably linked to the geography and urban footprint of the impacted area. The U.S. Environmental Protection Agency's (EPA's) Waste Estimation Support Tool (WEST) is a novel application based on the Federal Emergency Management Agency (FEMA) Hazus-MH software. WEST enables users to estimate the characteristics, amount, and residual radioactivity of waste generated from remediation and cleanup activities after a radiological incident, including incidents caused by radiological dispersal devices and improvised nuclear devices, as well as nuclear power plant accidents. These waste estimates are generated as a function of user-defined decontamination strategies and are specific to a geographic location. This paper will describe the recently released version 3 update to WEST, and how differences in geography and urban footprints can impact the waste that is generated. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

CheKiPEUQ Intro 2: Harnessing Uncertainties from Data Sets, Bayesian Design of Experiments in Chemical Kinetics**

When choosing experimental conditions, Bayesian statistical tools can predict the experimental choices which will yield the highest information gain. Experimental choices could be temperature, pressure, reaction time, number of measurements, reactor volume, etc.. Three example analyses are presented here, each using the software Chemical Kinetics Parameter Estimation and Uncertainty Quantification (CheKiPEUQ). Information gain is a measure of reduction of uncertainty in a model's parameters. The three chemical system examples presented each illustrate Bayesian Design of Experiments using information gain. In the first chemical example, temperature selection impacts the information gain for the free energy of reaction in a two-component equilibrium reaction. In the second example, temperature and pressure are explored for a competitive adsorption Langmuir replacement reaction system. Finally, the third example is a catalytic membrane reactor which is a culmination of the previous examples. The catalytic membrane reactor has a complex and nonlinear response in the observables which is solved by numerical evaluation. In the three examples, the experimental conditions are treated as design variables for maximizing information gain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

SolidPAC is an interactive battery-on-demand energy density estimator for solid-state batteries

Not Available

25 ENERGY STORAGE↗

DOE OSTI2014

Dynamic simulation of 10 kW Brayton cryocooler for HTS cable

Dynamic simulation of a Brayton cryocooler is presented as a partial effort of a Korean governmental project to develop 1∼3 km HTS cable systems at transmission level in Jeju Island. Thermodynamic design of a 10 kW Brayton cryocooler was completed, and a prototype construction is underway with a basis of steady-state operation. This study is the next step to investigate the transient behavior of cryocooler for two purposes. The first is to simulate and design the cool-down process after scheduled or unscheduled stoppage. The second is to predict the transient behavior following the variation of external conditions such as cryogenic load or outdoor temperature. The detailed specifications of key components, including plate-fin heat exchangers and cryogenic turbo-expanders are incorporated into a commercial software (Aspen HYSYS) to estimate the temporal change of temperature and flow rate over the cryocooler. An initial cool-down scenario and some examples on daily variation of cryocooler are presented and discussed, aiming at stable control schemes of a long cable system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

SPECTRON, a neutron noise measurement system in frequency domain

This paper is dedicated to the presentation and validation of SPECTRON, a novel neutron noise measurement system developed at CEA Cadarache. The device is designed for the measurement of the β{sub eff} parameter (effective fraction of delayed neutrons) of experimental nuclear reactors using the Cohn-α method. An integrated electronic system is used to record the current from fission chambers. Spectra computed from measurement data are processed by a dedicated software in order to estimate the reactor transfer function and then the effective fraction of delayed neutrons as well as the prompt neutron generation time. After a review of the pile noise measurement method in current mode, the SPECTRON architecture is presented. Then, the validation procedure is described and experimental results are shown, supporting the proper functioning of this new measurement system. It is shown that every technical requirement needed for correct measurement of neutron noise is fulfilled. Measurements performed at MINERVE and EOLE, two experimental nuclear reactors at CEA Cadarache, in real conditions allowed us to validate SPECTRON.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Continuous-Time Models for Longitudinal Data

This software is used to estimate a probabilistic continuous-time model from data. The models capture nonlinear associations between variables that change over time. They can be used to infer future values of variables. These tools were used in the manuscript entitled "Continuous-Time Probabilistic Models for Longitudinal Electronic Health Records."

Kaplan, AlanD↗

DOE OSTI2017

Risk Evaluation for the Diesel Fuel Leak Near Generator Building TRA-674 at the Advanced Test Reactor Complex

This report describes the risk-based evaluation conducted for the underground diesel fuel leak near Generator Building TRA-674 at the Advanced Test Reactor Complex, located at the Idaho National Laboratory. The risk evaluation process followed the Idaho Risk Evaluation Manual for Petroleum Releases (August 2012) guidance document and used the Idaho Risk Evaluation Computational Software (August 2015) to estimate the human health risks posed by residual contamination. Site-specific data were collected to estimate the representative concentrations of the soil for estimating the cumulative risk. Based on historical and current data, the site does not exceed unacceptable risk to human health receptors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Design Methods, Tools, and Data for Ceramic Solar Receivers

This report presents the development of tools and methods for evaluating the reliability and performance of ceramic materials in high temperature solar receivers. As Concentrating Solar Power (CSP) technologies aim for higher operating temperatures to enhance efficiency and meet industrial process heat requirements, current high temperature metallic materials face challenges in maintaining structural integrity. This report explores advanced ceramics as a promising alternative, given their superior high temperature strength and lower thermal expansion, compared to metals. To address the need for effective ceramic receiver design tools, this report integrates statistical failure models of ceramics into the existing srlife tool: an open-source software package designed to estimate the life of high temperature CSP components. These failure models account for the inherent variability and flaw distribution in ceramics, as well as the impact of subcritical crack growth under high temperature cyclic loads. The report also presents experimental data collected for a commercially available ceramic material, SiC, and details the process of estimating reliability model parameters from these data. A comparative design analysis is then performed between ceramic (SiC) and metallic (current nickel-based superalloys A740H and A282) receiver. This comparison demonstrates that SiC receivers can achieve service life exceeding 30 years under high incident heat flux conditions, compared to just a few years for metallic receivers.

14 SOLAR ENERGY↗

DOE OSTI2019

Quantitative Uncertainty Analysis for Diffraction

Current software uses a least squares statistical method. For each model parameter, current software yields a point estimate and estimated standard error for each point estimate. In contrast, we have employed a Bayesian approach with sampling algorithm to provide a full posterior probability density function on each model parameter. This yields a different type of solution (probabilistic) with better fidelity. The Quantitative Uncertainty Analysis for Diffraction (QUAD) package returns a matrix of affect model parameters as a function of iteration through the MCMC analysis. QUAD is a Python code that allows for analysis of X-ray and neutron diffraction data to infer the structure of materials with quantifiable certainty. The code uses Bayesian statistics and Markov chain sampling algorithms to create posterior probability distributions on all material structure parameters that are modeled by a researcher. The statistical packages use the open source GSASII project as a library to calculate model diffraction patterns.

Fancher, ChristopherM↗

DOE OSTI2018

Towards a theory of economic value for modeling and simulation: incremental cost of parallel simulation (wip)

A useful perspective on the economic value of simulation in engineering comes from considering the role simulation plays in constructing a system. We propose a conceptual model that combines an embryonic concept of the value of an information bit with cost estimation tools used in software engineering. The model provides an economic justification for the common conception that models should be built to address specific questions rather than to comprehensively represent a referent system. Extending these ideas, we offer a model for the incremental value of parallel execution to explain why simulation applications that take advantage of sophisticated parallel discrete event simulation tools form a relatively narrow niche despite the ubiquity of parallel computing hardware. The proposed model enables us to bring value of information criteria into model development and to make predictions about the future of parallel simulation applications.

Nutaro, James J↗

DOE OSTI2020

Compressive sensing optical design and simulation tool

A system or method for designing optical systems includes generating a mathematical model of an imaging system; tracing a plurality of light rays from a source through the model of the imaging system in a forward direction and a backward direction incident upon an arbitrarily defined detector location; calculating the total light rays incident upon the arbitrarily defined detector location in response to the plurality of light rays; tracing a series of calibration images first through the computational or compressive imager mathematical model; measuring an output set of parameters based on a plurality of detected rays calibration images at the defined detector location; storing the output set of parameters in software, and determining an estimated system transfer function.

42 ENGINEERING↗

DOE OSTI2021

Numerical Modelling of a Two-Body Point Absorber Featuring Variable Geometry

This work presents a novel wave energy converter (WEC) device concept that incorporates variable geometry modules into a two-body point absorber type WEC. The variable geometry modules consist of air inflatable bags in the surface float and a water inflatable ring in the reaction body. The variable geometry floats are able to provide greater control over the device hydrodynamics; they can be inflated or deflated to emphasize either power absorption or load shedding. The device geometry is controlled in a quasi-static fashion, while the power take-off (PTO) unit is controlled on a wave-to-wave timescale. The surface float is tethered directly to the submerged reaction body through PTO tether lines. A linear time-domain analysis, conducted using open-source Wave Energy Converter (WEC-Sim) software, was used to estimate the absorbed power of the WEC in sea states defined by the Wave Energy Prize. WEC power performance was weighted against the expected capital cost of building the load bearing structure of the device, providing an estimated ACE value. The inclusion of the variable geometry modules was shown to be effective in altering the device geometry to improve power capture with a near proportional increase in expected costs, providing a nearly constant power-to-cost ratio.

cost of energy↗