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DOE OSTI2024

Characteristics of Vertical Ground Motions and Their Effect on the Seismic Response of Bridges in the Near-Field: A State-of-the-Art Review

Despite the evidence from past earthquakes and several numerical investigations demonstrating the detrimental impact of vertical ground motions (VGMs) on the integrity of bridge structures, incorporating their effects into seismic assessment and design procedures has traditionally been given limited consideration. Current codes utilize rather simplistic approaches to account for the concurrent effects of vertical and horizontal motions in structural performance evaluations, potentially leading to unconservative estimates of structural demands. This paper reviews the main features of VGMs and their effect on the seismic response of bridges. The methods and empirical models available to estimate vertical motions for design purposes are discussed, and research gaps and related research needs are identified. Finally, the emerging role of physics-based ground-motion simulations, as well as their limitations, in supporting future research and informing the development of simplified design procedures is examined. The main areas of interest for future research are identified in the need to carry out systematic sensitivity studies to gain insight into the main earthquake parameters that influence key VGMs features, understand the influence of soil nonlinearities on VGMs amplitude and frequency content, inform the development of empirical models that cover a range of site conditions and source-to-site distances where current models are poorly constrained, generate arrays of motions to update coherency models to properly inform the analysis of distributed infrastructure, investigate the impulsive character of VGMs, and assess the approximations made in estimating VGMs with 1D site response analyses. Furthermore, specific focus is laid on large-magnitude earthquakes in the near-field.

Asynchronous ground motion↗

DOE OSTI2019

Field reconstruction from proton radiography of intense laser driven magnetic reconnection

Magnetic reconnection is a process that contributes significantly to plasma dynamics and energy transfer in a wide range of plasma and magnetic field regimes, including inertial confinement fusion experiments, stellar coronae and compact, highly magnetized objects like neutron stars. Laboratory experiments in different regimes can help refine, expand and test the applicability of theoretical models to describe reconnection. Laser-plasma experiments exploring magnetic reconnection at moderate intensities (I L ~ 10 14 Wcm -2 ) have been performed previously, where the Biermann battery effect self-generates magnetic fields and the field dynamics studied using proton radiog- raphy. At high laser intensities (I L λ$2\atop{L}$ > 10 18 Wcm -2 μm 2 ), relativistic surface currents and the time-varying electric sheath fields generate the azimuthal magnetic fields. Numerical modeling of these intensities has shown the conditions within the magnetic field region can reach the threshold where the magnetic energy can exceed the rest mass energy such that σ cold = B 2 /(μ 0 n e m e c 2 ) > 1 [A. E. Raymond, et al., Phys. Rev. E, 98, 043207 (2018)]. Presented here is the analysis of the proton radiography of a high-intensity (~ 10 18 Wcm -2 ) laser driven magnetic reconnection geometry. Lastly, the path integrated magnetic fields are recovered using a “field-reconstruction algorithm” to quantify the field strengths, geometry and evolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Numerical Modeling Experiments of Combined Effects of Ice and Permafrost on Delta Morphodynamics

This dataset contains output from numerical model experiments to test the combined effects of ice thickness and permafrost erodibility on delta dynamics. All experiments were conducted using DeltaRCM, a reduced complexity cellular model. Details of the model setup and experiments are described in full in Piliouras et al., (in revision). This dataset contains results from a total of 48 experiments, representing 16 different experimental conditions, each of which was run in triplicate. There is a control run (3 total experiments) with no ice and no permafrost. We used permafrost erodibilities (here described as erodibility relative to that of non-permafrost, and therefore < 1) of 0.65, 0.8, and 0.95, where 0.95 represents permafrost being only 5% less erodible than non-permafrost. We used ice thicknesses of 0.5 m, 3 m, and 4.5 m in a 5 m deep basin. We conducted experiments for each possible combination of permafrost erodibility and ice thickness (9 conditions, 27 experiments). We also provide results for experiments with only ice or permafrost (6 conditions, 18 experiments). The excel table (csv file) provides the ice and permafrost conditions for each run ID. Zip files contain model outputs and other variables generated during analysis (see ReadMe file) as numpy arrays (.npy files), which can be accessed using python.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Hanford Site-wide Natural Recharge Boundary Condition for Groundwater Models

The purpose of this environmental calculation file (ECF) is to document the development of a tool that generates temporally and spatially variable representations of natural recharge for the Hanford Site. A key feature of the recharge evolution tool (RET) is that it applies sanctioned natural recharge rates varying as a function of the condition/cover of the ground surface and soil type at different points in time. No hydrologic calculations are performed by the RET, this script works as a lookup database between spatial and temporal datasets to assign research-based recharge rates to corresponding regions throughout the Hanford Site. This work will support vadose zone and groundwater models for the Hanford Site. Although efforts will focus on generating recharge estimates for the entirety of the Hanford Site, the focus scope of this work will be the Central Plateau Area to support the Composite Analysis Vadose Zone facet. In other words, the reliability of this calculation will be greatest within the Central Plateau Area and decrease with departures from that geographic region.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Hanford Site-wide Natural Recharge Boundary Condition for Groundwater Models

The purpose of this environmental calculation file (ECF) is to document the development of a tool that generates temporally and spatially variable representations of natural recharge for the Hanford Site. A key feature of the recharge evolution tool (RET) is that it applies sanctioned natural re-charge rates varying as a function of the condition/cover of the ground surface and soil type at different points in time. No hydrologic calculations are performed by the RET, this script works as a lookup data base between spatial and temporal datasets to assign research-based recharge rates to corresponding regions throughout the Hanford Site. This work will support vadose zone and groundwater models for the Hanford Site. Although efforts will focus on generating recharge estimates for the entirety of the Hanford Site, the focus scope of this work will be the Central Plateau Area to support the Composite Analysis Vadose Zone facet. In other words, the reliability of this calculation will be greatest within the Central Plateau Area and decrease with departures from that geographic region.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Hanford Site-wide Natural Recharge Boundary Condition for Groundwater Models

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Implementation of Detailed Polyethylene Pyrolysis Kinetics into CFD Simulations using Machine Learning

Municipal solid waste (MSW) and waste plastics have received significant attention due to the issues of waste generation and storage, as well as their potential as an energy resource. High-density polyethylene (HDPE) makes up a large portion of plastic waste and has been the subject of several conversion studies. However, the mechanisms associated with converting HDPE through pyrolysis and gasification are extensive and complex making them difficult to implement into high-fidelity computational fluid dynamic (CFD) simulations. For this project, a primary pyrolysis mechanism containing 42 unique species and 737 heterogeneous reactions was used to generate kinetic data over a range of operating conditions. A machine learning (ML) model was developed to replicate the results of the detailed pyrolysis mechanism while significantly increasing the computational efficiency. A deep operator network (DeepONet) architecture was adopted to train the model using time steps relevant to CFD simulations. The ML used physics-based loss functions to ensure mass conservation. The ML model has been deployed in simple MFiX CFD simulations, single particle, and an experimental drop tube reactor, and has shown promising performance compared to the original scheme.

Houston, Ross↗

DOE OSTI2025

Helium bubble formation in aged plutonium metal at ambient conditions

A model of helium bubble formation is developed that assumes the initial nascent bubbles are generated when two diffusing helium atoms come within a distance of about the interatomic spacing of the plutonium atoms. These nascent bubbles are assumed to be locked in place and grow as additional helium atoms diffuse across their surfaces. Calculations of the helium-bubble number density and sizes as a function of age are compared to experiment. This leads to an inferred helium diffusion coefficient of-the-order of 10 -20 m 2 /s, supports the idea that most of the helium from alpha-decay end up in bubbles, and that previous transmission electron microscopy size estimates are biased low. The energy that helium can transfer to 40-year-old plutonium, upon expansion, is determined to be <0.1 Joules per gram of metal. The model predicts differences between the bubble properties in naturally and accelerated aged plutonium.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Modeling of Prismatic High Temperature Reactors in Pronghorn

Pronghorn is a MOOSE based thermal-hydraulics code developed at Idaho National Laboratory (INL) for advanced nuclear reactor analysis. It has been previously applied to model pebble-bed high temperature reactors (HTRs), liquid-metal cooled reactors, and molten salt reactors, among others. This work leverages the coarse-mesh modeling capabilities in Pronghorn to model the Oregon State University (OSU)'s High Temperature Test Facility (HTTF). The HTTF is a 1:4 height scaled-down facility of General Atomics' Modular High Temperature Gas-cooled Reactor (MHTGR). The facility is primarily built to generate data for code and model validation, and does not precisely replicate MHTGR conditions. Nevertheless, it encompasses the main physics associated with MHTGR transients.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Generative design of de novo proteins based on secondary-structure constraints using an attention-based diffusion model

We report two generative deep-learning models that predict amino acid sequences and 3D protein structures on the basis of secondary-structure design objectives via either the overall content or the per-residue structure. Both models are robust regarding imperfect inputs and offer de novo design capacity because they can discover new protein sequences not yet discovered from natural mechanisms or systems. The residue-level secondary-structure design model generally yields higher accuracy and more diverse sequences. These findings suggest unexplored opportunities for protein designs and functional outcomes within the vast amino acid sequences beyond known proteins. Our models, based on an attention-based diffusion model and trained on a dataset extracted from experimentally known 3D protein structures, offer numerous downstream applications in the conditional generative design of various biological or engineering systems. Future work could include additional conditioning and an exploration of other functional properties of the generated proteins for various properties beyond structural objectives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Koopman Operators for Generalized Persistence of Excitation Conditions for Nonlinear Systems

It is hard to identify nonlinear biological models strictly from data, with results that are often sensitive to experimental conditions. Automated experimental workflows and liquid handling enables unprecedented throughput, as well as the capacity to generate extremely large datasets. We seek to develop generalized identifiability conditions for informing the design of automated experiments to discover predictive nonlinear biological models. For linear systems, identifiability is characterized by persistence of excitation conditions. For nonlinear systems, no such persistence of excitation conditions exist. We use the input-Koopman operator method to model nonlinear systems and derive identifiability conditions for openloop systems initialized from a single initial condition. We show that nonlinear identifiability is intrinsically tied to the rank of a given dataset’s power spectral density, transformed through the lifted Koopman observable space. We illustrate these identifiability conditions with a simulated synthetic gene circuit model, the repressilator. We illustrate how rank degeneracy in datasets results in overfitted nonlinear models of the repressilator, resulting in poor predictive accuracy. Our findings provide novel experimental design criteria for discovery of globally predictive nonlinear models of biological phenomena.

Boddupalli, Nibodh↗

DOE OSTI2016

Water and Climate Impacts on Power System Operations: The Importance of Cooling Systems and Demand Response Measures

The U.S. electricity sector is highly dependent upon water resources; changes in water temperatures and water availability can affect operational costs and the reliability of power systems. Despite the importance of water for power system operations, the effects of changes in water characteristics on multiple generators in a system are generally not modeled. Moreover, demand response measures, which can change the magnitude and timing of loads and can have beneficial impacts on power system operations, have not yet been evaluated in the context of water-related power vulnerabilities. This effort provides a first comprehensive vulnerability and cost analysis of water-related impacts on a modeled power system and the potential for demand response measures to address vulnerability and cost concerns. This study uniquely combines outputs and inputs of a water and power plant system model, production cost, model, and relative capacity value model to look at variations in cooling systems, policy-related thermal curtailments, and demand response measures to characterize costs and vulnerability for a test system. Twenty-five scenarios over the course of one year are considered: a baseline scenario as well as a suite of scenarios to evaluate six cooling system combinations, the inclusion or exclusion of policy-related thermal curtailments, and the inclusion or exclusion of demand response measures. A water and power plant system model is utilized to identify changes in power plant efficiencies resulting from ambient conditions, a production cost model operating at an hourly scale is used to calculate generation technology dispatch and costs, and a relative capacity value model is used to evaluate expected loss of carrying capacity for the test system.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

BETO 2021 Peer Review - WBS 4.1.2.32: Bioeconomy Scenario Analysis

The Bioeconomy Scenario Analysis project uses systems thinking and analysis to assess current and/or prospective techno-economics, research and development, deployment strategies, policy, and market conditions and their impact on the potential development trajectories of the bioenergy industry over time. Results from this project include identification of opportunities and constraints to industrial development, quantification of multiple metrics (energy, economic, environmental) and informing researchers, decision makers, and industry of the steps needed for a sustainable, nationwide biofuels industry. Analyses from this project enable the creation of a bioenergy industry by (1) inciting policy-makers to explore scenarios for nationwide biofuels production, identifying policy actions consistent with pathways for growth; (2) improving industry’s understanding of industry growth potential under different technology and investment conditions, better targeting their development efforts; and (3) providing universities and other interested stakeholders with tools and analyses that can be adapted to meet research and teaching objectives, connecting students with careers that build the industry. One of the many modeling tools used in this project, the Biomass Scenario Model (BSM) is a publicly-available, unique, validated, state-of-the-art, award-winning, fourth-generation model of the domestic biofuels supply chain which explicitly focuses on how and under what conditions biofuel technologies might be deployed to contribute to the U.S. transportation energy sector. We use models like the BSM to examine the implications of policies and incentives as well as their potential side-effects. The BSM uses a system-dynamics simulation to model dynamic interactions and transitions across the supply chain; it tracks the deployment of biofuels given industrial learning and the reaction of the investment community in the context of land availability, projected oil markets, consumer demand for biofuels, and government policies over time. Under expected market conditions, analyses using the BSM suggest that the biofuels industry may require significant external actions in the early years to thrive. Interventions that accelerate the industrial learning process (e.g. operation of pre-commercial and commercial facilities) have been identified as having strong influence in starting the growth of a commercial biofuel industry. Policies which are coordinated across the whole supply chain in BSM foster the growth of the biofuels industry and production of tens of billions of gallons of biofuels may occur under sufficiently favorable conditions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Iron XANES measurements of carbonates and phyllosilicates in CM chondrites: A record of redox conditions during aqueous alteration

Multiple generations of calcite and dolomite precipitated in CM chondrites during ice melting events that led to episodes of liquid water. Models and laboratory analysis have suggested a long-term transition from oxidizing to reducing conditions during aqueous alteration on the CM parent body. We found that synchrotron X-ray absorption near edge spectroscopy (XANES) can detect relative differences in the oxidation state of trace iron within these carbonates. In CM chondrites, previous work interpreted Mn abundance in calcite as an indicator of relatively early or late formation, and dolomite is understood to form relatively late. In the CM1 chondrite Meteorite Hills 01070, XANES maps reveal that Mn-poor calcite contains more oxidized iron relative to Mn-rich calcite. While these measurements of carbonates support increasing iron reduction with progressive aqueous alteration in MET 01070, comparison among different CM chondrites suggests a complex picture of redox evolution. In addition to carbonates, we performed XANES measurements of the phyllosilicate-rich matrix of Allan Hills 83,100. Pre-edge centroid analysis indicates that this CM1/2 has an oxidation state similar to typical CM2 chondrites. While additional measurements are warranted to confirm the full span of redox trends in CM carbonates, our data do not support a correlation between redox state and petrologic type.

Bailey, Elizabeth [Univ. of California, Santa Cruz↗

DOE OSTI2022

WPGNN and PLayGen (Wind Plant Graph Neural Network and Plant Layout Generator) [SWR-21-90]

WPGNN is the graph neural network machine learning based surrogate model and software that provides a streamlined approximation of wind plant wake models. It can rapidly estimate the energy production of the plant and turbines for any arbitrarily sized wind plant and layout under any inflow condition. Associated tools include graphing and visualization capabilities as well as a wind plant generator capable of creating randomized realizations of canonical wind plant layouts. The WPGNN architecture and application is extendable to multiple wake models, turbine technologies and features, and supports downstream optimizations of wind plant layouts and control strategies. In addition to the WPGNN, we include the code for the plant layout generator (PLayGen) playgen.py. This generator can produce random realizations of realistic wind plant layouts from one of the four canonical styles: cluster, single string, multiple string, or parallel string. The PLayGen_demo.ipynb notebook provides a demonstration of how to use the generator tool.

Harrison-Atlas, Dylan↗

DOE OSTI2015

Crossing the dividing surface of transition state theory. III. Once and only once. Selecting reactive trajectories

The purpose of the present work is to determine initial conditions that generate reacting, recrossing-free trajectories that cross the conventional dividing surface of transition state theory (i.e., the plane in configuration space passing through a saddle point of the potential energy surface and perpendicular to the reaction coordinate) without ever returning to it. Local analytical equations of motion valid in the neighborhood of this planar surface have been derived as an expansion in Poisson brackets. We show that the mere presence of a saddle point implies that reactivity criteria can be quite simply formulated in terms of elements of this series, irrespective of the shape of the potential energy function. Some of these elements are demonstrated to be equal to a sum of squares and thus to be necessarily positive, which has a profound impact on the dynamics. The method is then applied to a three-dimensional model describing an atom-diatom interaction. A particular relation between initial conditions is shown to generate a bundle of reactive trajectories that form reactive cylinders (or conduits) in phase space. This relation considerably reduces the phase space volume of initial conditions that generate recrossing-free trajectories. Loci in phase space of reactive initial conditions are presented. Reactivity is influenced by symmetry, as shown by a comparative study of collinear and bent transition states. Finally, it is argued that the rules that have been derived to generate reactive trajectories in classical mechanics are also useful to build up a reactive wave packet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Effect of Soil Properties and Input Motion on Site Amplification Using Validated Nonlinear Soil Model

Here, three-dimensional (3-D) nonlinear site response analyses are conducted using finite element models of actual soil profiles from ten nuclear power plant (NPP) sites in the United States to investigate the effects of soil properties and input motions on site amplification. The modeling approach developed in this study combines several novel elements, such as 3-D analysis (including vertical motions), nonlinear inelastic behavior of soil (strain-dependent shear modulus reduction and hysteretic damping), formulation of nonreflecting boundary conditions at the base, and generation of realistic outcrop ground motions for specific sites. All these elements of the modeling approach are first validated using actual data from five earthquakes at three downhole array stations recorded in the Kiban-Kyoshin network (KiK-net), Japan. The same approach is then used to develop site models of ten NPP sites in the United States and corresponding ground motions that are spectrally matched to the site hazard spectra. Eight sets of three-component input motions are used in the study and are categorized on the basis of presence or absence of a near-field pulse in the seed ground motions used for spectral matching. It is found that all sites retain a definite site amplification function regardless of the input motion, provided that the seed motion is spectrally matched to the site hazard spectra. The magnitude of site amplification and frequencies at which they occur depend upon soil properties, particularly the shear wave velocity profile and the constitutive relationship (strain-dependent shear modulus reduction and hysteretic damping) of soil. Amplification of spectral acceleration in the vertical direction (up-down motion) is found to be just as much as, if not more than, the amplification in the horizontal direction. Peak shear strain is found to be about 20% larger for near-field motions compared to far-field motions whereas maximum horizontal site amplification for far-field motions is found to be consistently larger than that of near-field motions, even though the differences between the two remain within the scatter resulting from individual ground motions.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

Bioeconomy Scenario Analysis

The Bioeconomy Scenario Analysis (BSA) project uses systems thinking and analysis to assess how techno economics, research and development, deployment strategies, policy, and market conditions affect the potential development trajectories of the developing bioenergy industry. This project informs researchers, decision makers, and industry by identifying opportunities for and constraints to industrial development and quantifying important industry metrics (e.g., energy, economic, environmental) towards a sustainable domestic bioenergy system. One of the tools used in this project, the Bioenergy Scenario Model (BSM) is a publicly-available, unique, validated, state-of-the-art, award-winning, fourth-generation model of the domestic biofuels supply chain which explicitly focuses on how and under what conditions biofuel technologies might be deployed to contribute to the U.S. transportation energy sector. Analysis products from this effort enable the development of the bioenergy industry by (1) encouraging policy-makers to explore multiple levers simulating outside impacts on biofuels production, identifying policy actions; (2) improving industry's understanding of growth potential under different market conditions, better targeting their development efforts; and (3) providing universities and other interested stakeholders with analysis tools and analyses that can be adapted to meet research and teaching objectives, thus connecting students with careers that build the industry.

bioenergy↗