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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Characterization of volcanic tuff pores pre- and post-underground nuclear detonation using ultra-small and small angle neutron scattering

The ability to accurately model the subsurface transport of radionuclides is fundamental to the remote detection and characterization of underground nuclear explosion (UNE) events. Developing more sophisticated transport models presents a significant opportunity to enhance monitoring capabilities, particularly in the reliable prediction of signature migration. Experimentally determined characterization of geologic materials associated with transport properties is the pertinent base information for such robust model development and calibration. Here, we report results from an unprecedented study demonstrating changes to the pore and fracture network structures in geological materials in response to UNEs over nanometer to micrometer length scales. Volcanic tuffs of five different lithological formations from pre- and post-UNE environments were collected from the Nevada National Security Site. Combined ultra-small and small-angle neutron scattering techniques were used to characterize the tuff pore structure. The results demonstrate measurable differences in the specific surface area and porosity of samples pre- and post-shot from texturally similar lithological formations, indicating that pore properties can serve as a direct physical signature of a UNE. The results also provide experimentally determined transport parameters in support of advanced model development through the integration of gas migration, hydrodynamic simulations, and geologic framework models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Electrical flicker-noise generated by filling and emptying of impurity states in injectors of quantum-cascade lasers

Free running line-widths (>100 kHz), much broader than intrinsic line-widths ∼100 Hz, of existing quantum-cascade lasers are governed by strong flicker frequency-noise originating from electrical flicker noise. Understanding of microscopic origins of the electrical flicker noises in quantum-cascade lasers is crucially important for the reduction of strength of flicker frequency-noise without assistances of any type of feedback schemes. In this article, an ad hoc model that is based on fluctuating charge-dipoles induced by electron trappings and de-trappings at indispensable impurity states in injector super-lattices of a quantum-cascade laser is proposed, developing theoretical framework based on the model. The validity of the present model is evaluated by comparing theoretical voltage-noise power spectral densities based on the model with experimental ones obtained by using mid-infrared quantum-cascade lasers with designed impurity-positioning. The obtained experimental results on flicker noises, in comparison with the theoretical ones, shed light on physical mechanisms, such as the inherent one due to impurity states in their injectors and extrinsic ones due to surface states on the ridge-walls and due to residual deep traps, for electrical flicker-noise generation in existing mid-infrared quantum-cascade lasers. It is shown theoretically that quasi-delta doping of impurities in their injectors leads to strong suppression of electrical flicker noise by minimization of the dipole length at a certain temperature, for instance ∼300 K and, in turn, is expected to result in substantial narrowing of the free running line-width down below 10 kHz.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Modeling and Simulation Tool to Improve Urban Search Planning (NA22 Final Report)

The venture project Tool to Improve Urban Search Planning (LL14-V-Urban Search Planning ToolPD3RS) supported two major types of effort: 1) development of a software prototype search planning tool, with the goal of transitioning the tool to operational users for evaluation and possible adoption; 2) enabling research to better understand the radiation characteristics of an urban environment, with implications for deployment of radiation detection systems in that environment. The first effort has resulted in prototype software, Optimization Planning Tool for Urban Search (OPTUS), that has been distributed to a limited set of potential users, including users within the NNSA emergency response community. The second effort supported various research topics including high fidelity radiation transport modeling in urban environments, measurement campaigns for model validation, development of vehicle-based high purity germanium (HPGe) detector systems and supporting data analysis, and computational capabilities for archiving and managing large data sets. While some of these related efforts have informed the models and software design of the OPTUS tool, in large part they pursued more basic research, some of which has evolved into separate DNN R&D projects. Project performers included Oak Ridge National Laboratory (ORNL), Lawrence Berkeley National Laboratory (LBNL) and the Remote Sensing Laboratory (RSL), in addition to Lawrence Livermore Laboratory (LLNL), the project lead. The project also supported university research, including several internships at the laboratories.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Performance Analysis of Transposition Models Simulating Solar Radiation on Inclined Surfaces

Transposition models have been widely used in the solar energy industry to simulate solar radiation on inclined photovoltaic panels. Following numerous studies comparing the performance of transposition models, this work aims to understand the quantitative uncertainty in state-of-the-art transposition models and the sources leading to the uncertainty. Our results show significant differences between two highly used isotropic transposition models, with one substantially underestimating the diffuse plane-of-array irradiances when diffuse radiation is perfectly isotropic. In the empirical transposition models, the selection of the empirical coefficients and land surface albedo can both result in uncertainty in the output. This study can be used as a guide for the future development of physics-based transposition models and evaluations of system performance.

14 SOLAR ENERGY↗
DOE OSTI2010

A global 3D P-Velocity model of the Earth%3CU%2B2019%3Es crust and mantle for improved event location.

To test the hypothesis that high quality 3D Earth models will produce seismic event locations which are more accurate and more precise, we are developing a global 3D P wave velocity model of the Earth's crust and mantle using seismic tomography. In this paper, we present the most recent version of our model, SALSA3D (SAndia LoS Alamos) version 1.4, and demonstrate its ability to reduce mislocations for a large set of realizations derived from a carefully chosen set of globally-distributed ground truth events. Our model is derived from the latest version of the Ground Truth (GT) catalog of P and Pn travel time picks assembled by Los Alamos National Laboratory. To prevent over-weighting due to ray path redundancy and to reduce the computational burden, we cluster rays to produce representative rays. Reduction in the total number of ray paths is > 55%. The model is represented using the triangular tessellation system described by Ballard et al. (2009), which incorporates variable resolution in both the geographic and radial dimensions. For our starting model, we use a simplified two layer crustal model derived from the Crust 2.0 model over a uniform AK135 mantle. Sufficient damping is used to reduce velocity adjustments so that ray path changes between iterations are small. We obtain proper model smoothness by using progressive grid refinement, refining the grid only around areas with significant velocity changes from the starting model. At each grid refinement level except the last one we limit the number of iterations to prevent convergence thereby preserving aspects of broad features resolved at coarser resolutions. Our approach produces a smooth, multi-resolution model with node density appropriate to both ray coverage and the velocity gradients required by the data. This scheme is computationally expensive, so we use a distributed computing framework based on the Java Parallel Processing Framework, providing us with {approx}400 processors. Resolution of our model is assessed using a variation of the standard checkerboard method, as well as by directly estimating the diagonal of the model resolution matrix based on the technique developed by Bekas, et al. We compare the travel-time prediction and location capabilities of this model over standard 1D models. We perform location tests on a global, geographically-distributed event set with ground truth levels of 5 km or better. These events generally possess hundreds of Pn and P phases from which we can generate different realizations of station distributions, yielding a range of azimuthal coverage and proportions of teleseismic to regional arrivals, with which we test the robustness and quality of relocation. The SALSA3D model reduces mislocation over standard 1D ak135, especially with increasing azimuthal gap. The 3D model appears to perform better for locations based solely or dominantly on regional arrivals, which is not unexpected given that ak135 represents a global average and cannot therefore capture local and regional variations.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms

Continuous advancements in scientific and engineering understanding of earthquake phenomena, combined with the associated development of representative physics-based models, is providing a foundation for high-performance, fault-to-structure earthquake simulations. However, regional-scale applications of high-performance models have been challenged by the computational requirements at the resolutions required for engineering risk assessments. The EarthQuake SIMulation (EQSIM) framework, a software application development under the US Department of Energy (DOE) Exascale Computing Project, is focused on overcoming the existing computational barriers and enabling routine regional-scale simulations at resolutions relevant to a breadth of engineered systems. This multidisciplinary software development—drawing upon expertise in geophysics, engineering, applied math and computer science—is preparing the advanced computational workflow necessary to fully exploit the DOE’s exaflop computer platforms coming online in the 2023 to 2024 timeframe. Achievement of the computational performance required for high-resolution regional models containing upward of hundreds of billions to trillions of model grid points requires numerical efficiency in every phase of a regional simulation. This includes run time start-up and regional model generation, effective distribution of the computational workload across thousands of computer nodes, efficient coupling of regional geophysics and local engineering models, and application-tailored highly efficient transfer, storage, and interrogation of very large volumes of simulation data. This article summarizes the most recent advancements and refinements incorporated in the workflow design for the EQSIM integrated fault-to-structure framework, which are based on extensive numerical testing across multiple graphics processing unit (GPU)-accelerated platforms, and demonstrates the computational performance achieved on the world’s first exaflop computer platform through representative regional-scale earthquake simulations for the San Francisco Bay Area in California, USA.

58 GEOSCIENCES↗
DOE OSTI2022

Desalinating a Real Hyper-Saline Pre-Treated Produced Water via Direct-Heat Vacuum Membrane Distillation

Membrane distillation (MD) is an emerging thermal desalination technology capable of desalinating waters of any salinity. During typical MD processes, the saline feedwater is heated and acts as the thermal energy carrier; however, temperature polarization (as well as thermal energy loss) contributes to low distillate fluxes, low single-pass water recovery and poor thermal efficiency. An alternative approach is to integrate an extra thermal energy carrier as part of the membrane and/or module assembly, which can channel externally provided heat directly to the membrane-feedwater interface and/or along the feed channel length. This direct-heat delivery has been demonstrated to increase single-pass water recovery and enhance the overall thermal efficiency. We developed a bench-scale direct-heated vacuum MD (DHVMD) process to desalinate pre-treated oil and gas "produced water" with an initial total dissolved solids of 115,500 ppm at a feed temperature ranging between 24 and 32 degrees C. We evaluated both water flux and specific energy consumption (SEC) as a function of water recovery. The system achieved a 50% water recovery without significant scaling, with an average flux >6 kg m-2 hr-1 and a SEC as low as 2,530 kJ kg-1. The major species of mineral scales (i.e., NaCl, CaSO4, and SrSO4) that limited the water recovery to 68% were modeled in terms of thermodynamics and identified by scanning electron microscopy and energy-dispersive X-ray spectroscopy. In addition, we further developed and employed a physics-based process model to estimate temperature, salinity, water transport and energy flows for full-scale vacuum MD and DHVMD modules. Model results show that a direct-heat input rate of 3,600 W can increase single-pass water recovery from 2.1% to 3.1% while lowering the thermal SEC from 7,800 kJ kg-1 to 6,517 kJ kg-1 in an unoptimized module. Finally, the scaling up potential of DHVMD process is briefly discussed.

brine↗
DOE OSTI2013

Development of a tool dedicated to the evaluation of hydrogen term source for technological Wastes: assumptions, physical models, and validation

In radioactive waste packages hydrogen is generated, in one hand, from the radiolysis of wastes (mainly organic materials) and, in the other hand, from the radiolysis of water content in the cement matrix. In order to assess hydrogen generation 2 tools based on operational models have been developed. One is dedicated to the determination of the hydrogen source term issues from the radiolysis of the wastes: the STORAGE tool (Simulation Tool Of Emission Radiolysis Gas), the other deals with the hydrogen source term gas, produced by radiolysis of the cement matrices (the Damar tool). The approach used by the STORAGE tool for assessing the production rate of radiolysis gases is divided into five steps: 1) Specification of the data packages, in particular, inventories and radiological materials defined for a package medium; 2) Determination of radiochemical yields for the different constituents and the laws of behavior associated, this determination of radiochemical yields is made from the PRELOG database in which radiochemical yields in different irradiation conditions have been compiled; 3) Definition of hypothesis concerning the composition and the distribution of contamination inside the package to allow assessment of the power absorbed by the constituents; 4) Sum-up of all the contributions; And finally, 5) validation calculations by comparison with a reduced sampling of packages. Comparisons with measured values confirm the conservative character of the methodology and give confidence in the safety margins for safety analysis report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Analysis of the Challenges in Developing Sample-Based Multi-fidelity Estimators for Non-deterministic Models

Multifidelity (MF) uncertainty quantification (UQ) seeks to leverage and fuse information from a collection of models to achieve greater statistical accuracy with respect to a single-fidelity counterpart, while maintaining an efficient use of computational resources. Despite many recent advancements in MF UQ, several challenges remain and these often limit its practical impact in certain application areas. In this manuscript, we focus on the challenges introduced by nondeterministic models to sampling MF UQ estimators. Nondeterministic models produce different responses for the same inputs, which means their outputs are effectively noisy. MF UQ is complicated by this noise since many state-of-the-art approaches rely on statistics, e.g., the correlation among models, to optimally fuse information and allocate computational resources. Here, we demonstrate how the statistics of the quantities of interest, which impact the design, effectiveness, and use of existing MF UQ techniques, change as functions of the noise. With this in hand, we extend the unifying approximate control variate framework to account for nondeterminism, providing for the first time a rigorous means of comparing the effect of nondeterminism on different multifidelity estimators and analyzing their performance with respect to one another. Numerical examples are presented throughout the manuscript to illustrate and discuss the consequences of the presented theoretical results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Prediction of Adsorption Energies for Chemical Species on Metal Catalyst Surfaces Using Machine Learning

Computational catalyst screening has the potential to significantly accelerate heterogeneous catalyst discovery. Typically, this involves developing microkinetic reactor models that are based on parameters obtained from density functional theory and transition-state theory. To reduce the large computational cost involved in computing various adsorption and transition-state energies of all possible surface states on a large number of catalyst models, linear scaling relations for surface intermediates and transition states have been developed that only depend on a few, typically one or two descriptors, such as the carbon atom adsorption energy. As a result, only the descriptor values have to be computed for various active site models to generate volcano curves in activity or selectivity. Unfortunately, for more complex chemistries the predictability of linear scaling relations is unknown. Also, the selection of descriptors is essentially a trial and error process. Here, using a database of adsorption energies of the surface species involved in the decarboxylation and decarbonylation of propionic acid over eight monometalic transition-metal catalyst surfaces (Ni, Pt, Pd, Ru, Rh, Re, Cu, Ag), we tested if nonlinear machine learning (ML) models can outperform the linear scaling relations in prediction accuracy when predicting the adsorption energy for various species on a metal surface based on data from the rest of the metal surfaces. We found linear scaling relations to hold well for predictions across metals with a mean-absolute error of 0.12 eV, and ML methods being unable to outperform linear scaling relations when the training dataset contains a complete set of energies for all of the species on various metal surfaces. Only when the training dataset is incomplete, namely, contains a random subset of species’ energies for each metal, a currently unlikely scenario for catalyst screening, do kernel-based ML models significantly outperform linear scaling relations. We also found that simple coordinate-free species descriptors, such as bond counts, achieve as good results as sophisticated coordinate-based descriptors. Finally, we propose an approach for automatic discovery of appropriate metal descriptors using principal component analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A dislocation density-based continuum model of the anisotropic shock response of single crystal α-cyclotrimethylene trinitramine

Here, we have developed a model for the finite deformation thermomechanical response of α-cyclotrimethylene trinitramine (RDX). Our model accounts for nonlinear thermoelastic lattice deformation through a free energy-based equation of state developed by Cawkwell et al. (2016) in combination with temperature and pressure dependent elastic constants, as well as dislocation-mediated plastic slip on a set of slip systems motivated by experimental observation. The kinetics of crystal plasticity are modeled using the Orowan equation relating slip rate to dislocation density and the dislocation velocity developed by Austin and McDowell (2011), which naturally accounts for transition from thermally activated to dislocation drag limited regimes. Evolution of dislocation density is specified in terms of local ordinary differential equations reflecting dislocation–dislocation interactions. This paper presents details of the theory and parameterization of the model, followed by discussion of simulations of flyer plate impact experiments. Impact conditions explored within this combined simulation and experimental effort span shock pressures ranging from 1 to 3 GPa for four crystallographic orientations and multiple specimen thicknesses. Simulation results generated using this model are shown to be in strong agreement with velocimetry measurements from the corresponding plate impact experiments. Finally, simulation results are used to motivate conclusions about the nature of dislocation-mediated plasticity in RDX.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Hadronic multiparticle production at ultrahigh energies and extensive air showers

Studies of the nature of cosmic ray particles at the highest energies are based on the measurement of extensive air showers. Most cosmic ray properties can therefore be obtained only from the interpretation of air shower data and are thus dependent on predictions of hadronic interaction models at ultrahigh energies. We discuss different scenarios of model extrapolations from accelerator data to air shower energies and investigate their impact on the corresponding air shower predictions. To explore the effect of different extrapolations by hadronic interaction models we developed an ad hoc model. This model is based on the modification of the output of standard hadronic interaction event generators within the air shower simulation process and allows us to study the impact of changing interaction features on the air shower development. In a systematic study we demonstrate the resulting changes of important air shower observables and also discuss them in terms of the predictions of the Heitler model of air shower cascades. It is found that the results of our ad hoc modifications are, to a large extent, independent of the choice of the underlying hadronic interaction model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Modeling Population Exposures to Pollutants Emitted from Natural Gas Cooking Burners

We developed a physics-based data-supported model to investigate indoor pollutant exposure distributions resulting from use of natural gas cooking appliances across households in California. The model was applied to calculate time-resolved indoor concentrations of CO, NO2 and formaldehyde resulting from cooking burners and entry with outdoor air. Exposure metrics include 1-week average concentrations and frequency of exceeding ambient air quality standards. We present model results for Southern California (SoCal) using two air-exchange scenarios in winter: (1) infiltration-only, and (2) air exchange rate (AER) sampled from lognormal distributions derived from measurements. In roughly 40percent of homes in the SoCal cohort (N=6634) the 1-hour USEPA NO2 standard (190 ?g/m3) was exceeded at least once. The frequency of exceeding this standard was largely independent of AER assumption, and related primarily to building volume, emission rate and amount of burner use. As expected, AER had a more substantial impact on one-week average concentrations.

03 NATURAL GAS↗
DOE OSTI2024

Fault Contribution of Grid-Following and Grid-Forming Inverters Considering Generic Inverter Controls and Ride-through Requirements

Gradual transformation of the synchronous generator (SG)-dominated power systems to inverter-based resource (IBR)-dominated power systems is bringing new challenges regarding power system protection. Increasing IBR’s penetration will reduce the reliability of protection coordination, originally developed for SG-dominated power systems, potentially leading to less accurate calculation or even mis-operation. Thus, new protection schemes compatible with IBR-dominated power systems should be established. Prior to establishing the protection schemes, research on the fault contribution of generic IBR models should be conducted considering interconnection requirements. This paper conducts fault current contribution analysis of generic grid-following (GFL) and grid-forming (GFM) inverters considering interconnection requirements using an electromagnetic transient (EMT) simulation tool. To do this, EMT-based generic GFL models have been developed with the ride-through requirements from IEEE-1547 standards. In addition, the major functions of the generic models are explained. Then, the fault current analysis was conducted using GFL and GFM inverters in a single-inverter-infinite-bus system and a modified IEEE 34-node system considering different grid, fault, inverter control parameters.

Kim, Jinho [BATTELLE (PACIFIC NW LAB)]↗