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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

VpROM: a novel variational autoencoder-boosted reduced order model for the treatment of parametric dependencies in nonlinear systems

Reduced Order Models (ROMs) are of considerable importance in many areas of engineering in which computational time presents difficulties. Established approaches employ projection-based reduction, such as Proper Orthogonal Decomposition. The limitation of the linear nature of such operators is typically tackled via a library of local reduction subspaces, which requires the assembly of numerous local ROMs to address parametric dependencies. Our work attempts to define a more generalisable mapping between parametric inputs and reduced bases for the purpose of generative modeling. We propose the use of Variational Autoencoders (VAEs) in place of the typically utilised clustering or interpolation operations, for inferring the fundamental vectors, termed as modes, which approximate the manifold of the model response for any and each parametric input state. The derived ROM still relies on projection bases, built on the basis of full-order model simulations, thus retaining the imprinted physical connotation. However, it additionally exploits a matrix of coefficients that relates each local sample response and dynamics to the global phenomena across the parametric input domain. The VAE scheme is utilised for approximating these coefficients for any input state. This coupling leads to a high-precision low-order representation, which is particularly suited for problems where model dependencies or excitation traits cause the dynamic behavior to span multiple response regimes. Moreover, the probabilistic treatment of the VAE representation allows for uncertainty quantification on the reduction bases, which may then be propagated to the ROM response. The performance of the proposed approach is validated on an open-source simulation benchmark featuring hysteresis and multi-parametric dependencies, and on a large-scale wind turbine tower characterised by nonlinear material behavior and model uncertainty.

Conditional VAEs↗
DOE OSTI2020

Team Dynamics and Development in Chemical Emergency Response

This presentation is focused on Team Dynamics and Development in Chemical Emergency Response. While regulatory requirements focus on defining the performance requirements associated with this category of response team, there is very little information and guidance provided to team leaders on the criticality of team dynamics of development in performance. These elements are essential to achieving successfully integrated team operations. NREL has worked to expand chemical response team participation to include operational personnel from research, support operations, and various technical areas. Since this team expansion has encompassed integration from numerous levels and areas within the organization, a systematic approach was adopted to better understand how organization culture, dynamics, and diversity can be used to be more effective. Benchmarking other organizations and reviewing relevant literature assisted in laying the foundation to develop a strategy that incorporates team development principles, dynamics, and leadership practices to increase the effectiveness of emergency response operations. This presentation focuses on the valuable lessons learned and the team-based approaches that can be used to develop a successful response team.

emergency response↗
DOE OSTI2021

Identification and Online Updating of Dynamic Models for Demand Response of an Industrial Air Separation Unit

Demand-response operation of air separation units requires frequent changes in production rate(s), and scheduling calculations must explicitly consider process dynamics to ensure feasibility of the solutions. To this end, scale-bridging models (SBMs) approximate the scheduling-relevant dynamics of a process and its controller in a low-order representation. In contrast to previous works that have employed nonlinear SBMs, this paper proposes linear SBMs, developed using time-series analysis, to facilitate online scheduling computations. Using a year-long industrial dataset, we nd that compact linear SBMs are suitable approximations over typical scheduling horizons, but that their accuracies are unpredictable over time. We introduce a strategy for online updating of the SBMs, based on Kalman ltering schemes for online parameter estimation. The approach greatly improves the accuracy of SBM predictions and will enable the use of linear SBM-based demand-response scheduling in the future.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Dynamic Wind Loading on CSP Collectors Caused by Turbulent Wind Fluctuations: Insights from a 2-Year Field Campaign

Concentrating Solar Power (CSP) is a promising solar technology for electricity generation with thermal energy storage and with the additional benefit of industrial heat production. Wind loading on CSP collector structures, such as parabolic troughs or heliostats, is one of the primary drivers of their structural design costs. In particular, dynamic wind loading is a major source of uncertainty in the collector design process, which heavily relies on wind tunnel testing. In the field, the turbulent nature of the incoming wind creates fluctuating loads (support structure loads and resulting mirror deflections) on the collectors, with impacts on fatigue lifetime and optical performance. As is well known, wind tunnel tests cannot entirely reproduce the complex turbulent wind conditions typically observed at full-scale plants. To shed light on this topic, NREL initiated a field campaign at the operational Nevada Solar One (NSO) powerplant that uses parabolic troughs as solar collectors. The aim of the project is a detailed characterization of prevailing wind and turbulence conditions and resulting operational loads on parabolic troughs. We use the published 2-year dataset of high-resolution combined wind and structural loads measurements [1] to characterize the dynamic structural wind response. For quantifying dynamic wind loading, we apply the concept of admittance functions, which are spectral transfer functions that couple the turbulent wind to resulting structural loads (aerodynamic admittance), and to the structural response (mechanical admittance). In practice, aerodynamic admittance describes which turbulent eddy sizes are effective in creating structural loads. The mechanical admittance describes in which frequency ranges these loads are reinforced or dampened by the structure. While these functions are an established concept in civil engineering, their recent application to a single full-scale heliostat [2] proved their broader applicability to CSP collectors. Here, we present a characterization of admittance functions for full-scale parabolic trough collectors and show how wind characteristics (mean wind speed and direction, turbulent kinetic energy, turbulent length scales), the sun-tracking trough angle, and row position alter the admittance functions. Further, we study to which extent the admittance functions are universal for a specific trough geometry and how our findings compare to reported heliostat results. References [1] https://data.openei.org/submissions/5938. [2] Blume, K., Roger, M., and Pitz-Paal, R. 2023b. "Simplified analytical model to describe wind loads and wind-induced tracking deviations of heliostats." Solar Energy, 256, 96-109. https://doi.org/10.1016/j.solener.2023.03.055.

admittance functions↗
DOE OSTI2023

Dispersal, habitat filtering, and eco-evolutionary dynamics as drivers of local and global wetland viral biogeography

Abstract Wetlands store 20–30% of the world’s soil carbon, and identifying the microbial controls on these carbon reserves is essential to predicting feedbacks to climate change. Although viral infections likely play important roles in wetland ecosystem dynamics, we lack a basic understanding of wetland viral ecology. Here 63 viral size-fraction metagenomes (viromes) and paired total metagenomes were generated from three time points in 2021 at seven fresh- and saltwater wetlands in the California Bodega Marine Reserve. We recovered 12,826 viral population genomic sequences (vOTUs), only 4.4% of which were detected at the same field site two years prior, indicating a small degree of population stability or recurrence. Viral communities differed most significantly among the seven wetland sites and were also structured by habitat (plant community composition and salinity). Read mapping to a new version of our reference database, PIGEONv2.0 (515,763 vOTUs), revealed 196 vOTUs present over large geographic distances, often reflecting shared habitat characteristics. Wetland vOTU microdiversity was significantly lower locally than globally and lower within than between time points, indicating greater divergence with increasing spatiotemporal distance. Viruses tended to have broad predicted host ranges via CRISPR spacer linkages to metagenome-assembled genomes, and increased SNP frequencies in CRISPR-targeted major tail protein genes suggest potential viral eco-evolutionary dynamics in response to both immune targeting and changes in host cell receptors involved in viral attachment. Together, these results highlight the importance of dispersal, environmental selection, and eco-evolutionary dynamics as drivers of local and global wetland viral biogeography.

Environmental Sciences & Ecology↗
DOE OSTI2021

Particle-hole asymmetry in the dynamical spin and charge responses of corner-shared 1D cuprates

Although many experiments imply that oxygen orbitals play an essential role in the high-temperature superconducting cuprates, their precise role in collective spin and charge excitations and superconductivity is not yet fully understood. Here, we study the doping-dependent dynamical spin and charge structure factors of single and multi-orbital (pd) models for doped one-dimensional corner-shared spin-chain cuprates using several numerically exact methods. In doing so, we determine the orbital composition of the collective spin and charge excitations of cuprates, with important implications for our understanding of these materials. For example, we observe a particle-hole asymmetry in the orbital-resolved charge excitations, which is directly relevant to resonant inelastic x-ray scattering experiments and not captured by the single-band Hubbard model. Our results imply that one must explicitly include the oxygen degrees of freedom in order to fully understand some experimental observations on cuprate materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Molecular dynamics simulations of radiation response of $\mathrm{LiAlO_2}$ and $\mathrm{LiAl_5O_8}$

Here, we report the findings of a computational investigation of defect production and migration in two lithium aluminate ceramics: LiAlO 2 and LiAl 5 O 8 . Although the first ceramic, LiAlO 2 has been widely investigated computationally, especially via molecular dynamics (MD), there have been no MD studies done on LiAl 5 O 8 up to date, due to the lack of interatomic potentials for this system. This work implemented an existing set of Li-Al-O coulombic and Buckingham potential parameters for the LiAl 5 O 8 system from the literature, followed by validating it based on experimental values of density, crystallinity, bond lengths and melting point. The Li + diffusion in the two ceramics was examined and was found to be one order of magnitude slower in LiAl 5 O 8 (D 0 = 3.17 x 10 -11 m 2 /s) as compared to that in LiAlO 2 (D 0 = 4.02 x 10 -10 m 2 /s) at 600 K. The lithium vacancy migration barrier of 4.15 eV in LiAl 5 O 8 was more than three times that in LiAlO 2 (1.31 eV) possibly due to stronger ordering in the Li-O 6 octahedra of LiAl 5 O 8 than in Li-O 4 tetrahedra of LiAlO 2 . The Li displacement threshold energy (E d ) in LiAl 5 O 8 was found to have a median value of 68 eV which is much higher than that in LiAlO 2 (40 eV). The greater E d for Li signifies a lower likelihood for defect formation and clustering and thus lower tendency for amorphization in LiAl 5 O 8 . The presented results show the difference in defect dynamics in the two ceramics that may help us understand the susceptibility of the two ceramics to amorphization caused by irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Sneezing and asymptomatic virus transmission

The novel coronavirus disease (COVID-19) spread pattern continues to show that geographical barriers alone cannot contain a virus. Asymptomatic carriers play a critical role in the nature of this virus quickly escalating into a global pandemic. Asymptomatic carriers may transmit the virus unintentionally through sporadic sneezing. A novel Computational Fluid Dynamics (CFD) approach has been proposed with a realistic modeling of a human sneeze achieved by the combination of state-of-the-art experimental and numerical methods. This modeling approach may be suitable for future engineering analyses aimed at reshaping public spaces and common areas, with the main objective to accurately predict the spread of aerosol and droplets that may contain pathogens. This study shows that the biomechanics of a human sneeze, including complex muscle contractions and relaxations, can be accurately modeled by the angular head motion and the dynamic pressure response during sneezing. These have been considered as the human factors and were implemented in the CFD simulation by imposing a momentum source term to the coupled Eulerian–Lagrangian momentum equations. The momentum source was modeled by the measured dynamic pressure response in conjunction with the angular head motion. This approach eliminated the need to create an ad hoc set of inlet boundary conditions. With this proposed technique, it is easier to add multiple fixed and/or moving sources of sneezes in complex computational domains. Additionally, extensive sensitivity analyses based on different environmental conditions were performed, and their impact was described in terms of potential virus spread.

42 ENGINEERING↗
DOE OSTI2024

A Theoretical Analysis on the Dynamic Behavior and Electromechanical Response of PZT

Piezoelectric materials are used as a power source in stockpile components for safety and reliability assurances. The objective of this project is to gain insights into the fundamental pressure-induced behavior and electromechanical response of lead zirconate titanate (PZT). Specifically, to establish the basis for an accurate, physics-based material model for robust model-based design to rapidly optimize PZT-based materials and components for performance studies. Established ab-initio methods are used to interrogate and understand the dynamic behavior of PZT as a function of composition (50/50, 65/35, 80/20, 95/5) and dopants (La, Nb) to overcome the costly and time-consuming experimental methodologies. New cold curves for pure and doped single-crystal PZT are obtained as the reference equation-of-state (EOS). A negligible change in the pressure responses was observed for the systems and strains studied. Dielectric and piezoelectric responses of pure and doped single-crystal PZT were also calculated as a function of pressure. For undoped PZT, there is a clear and orderly pressure and composition dependence. For doped PZT, there is a significant increase in the responses, but the behavior is very disordered and inconclusive.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Biogeochemical Responses and Microbial Community Dynamics Responding to Experimental Hydrogen Storage Conditions

Hydrogen has been identified as a flexible energy carrier with zero or negative carbon emission across multiple energy sectors. There is tremendous capacity for deep geologic storage of H2 but many aspects of feasibility, reliability, safety and the potential for unintended consequences need to be examined. As part of a larger programmatic effort to address the knowledge gaps, we aim to gain a better understanding of reservoir microbial communities and their metabolic and biogeochemical responses to hydrogen storage conditions. In this study we collected and characterized reservoir brine from candidate hydrogen storage sites in the southwestern U.S. for use in a temporal reactor series under blended storage conditions (40% H2, 40% CH4, 20% CO2) at reservoir temperature (60°C).

hydrogen storage↗
DOE OSTI2023

Probing correlated states with plasmons

Understanding the nature of strongly correlated states in flat-band materials (such as moiré heterostructures) is at the forefront of both experimental and theoretical pursuits. While magnetotransport, scanning probe, and optical techniques are often very successful in investigating the properties of the underlying order, the exact nature of the ground state often remains unknown. Here, we propose to leverage strong light-matter coupling present in the flat-band systems to gain insight through dynamical dielectric response into the structure of the many-body ground state. We argue that because of the enlargement of the effective lattice of the system arising from correlations, conventional long-range plasmon becomes “folded” to yield a multiband plasmon spectrum. We detail several mechanisms through which the structure of the plasmon spectrum and that of the dynamical dielectric response is susceptible to the underlying order, revealing valued insights such as the interaction-driven band gaps, spin-structure, and the order periodicity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Leveraging observed soil heterotrophic respiration fluxes as a novel constraint on global-scale models

Microbially-explicit models may improve understanding and projections of carbon dynamics in response to future climate change, but their fidelity in simulating global-scale soil heterotrophic respiration (RH), a stringent test for soil biogeochemical models, has never been evaluated. We used statistical global RH products, as well as 7,821 daily site-scale RH measurements, to evaluate the spatio-temporal performance of one first-order decay model (CASA-CNP) and two microbially-explicit biogeochemical models (CORPSE and MIMICS) that were forced by two different climate datasets. CORPSE and MIMICS did not provide any measurable performance improvement; instead, the models were highly sensitive to the meteorological input data used to drive them. Spatial RH variability was generally well simulated except in the northern middle latitudes (~50°N) and arid regions; models captured the seasonal variability of RH well, but showed more divergence in tropic and arctic regions. Our results demonstrate that the next generation of biogeochemical models shows promise, but also needs to be improved for realistic spatio-temporal variability of RH. Finally, we emphasize the importance of net primary production, soil moisture, and soil temperature inputs, and that jointly evaluating soil models for their spatial (global scale) and temporal (site scale) performance provides crucial benchmarks for improving biogeochemical models.

Jian, Jinshi↗
DOE OSTI2022

The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation

In energetic materials, the localization of energy into “hotspots” is known to dictate the initiation of chemical reactions and detonation. Recent all-atom simulations have shown that more energy is localized as internal potential energy (PE) than can be inferred from the kinetic energy (KE) alone. The mechanisms associated with pore collapse and hotspot formation are known to depend on pore geometry and dynamic material response such as plasticity. Therefore, we use molecular dynamics (MD) simulations to characterize shock-induced pore collapse and the subsequent formation of hotspots in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a highly anisotropic molecular crystal, for various defect shapes, shock strengths, and crystallographic orientations. We find that the localization of energy as PE is consistently larger than the KE in cases with significant plastic deformation. Additionally, an analysis of MD trajectories reveals the underlying molecular- and crystal-level processes that govern the effect of orientation and pore shape on PE localization. We find that the regions of highest PE relate to the areas of maximum plastic deformation, while KE is maximized at the point of impact. Comparisons against octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) reveal less energy localization in TATB, which could be a contributing factor to the latter’s insensitivity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dynamic structural and microstructural responses of a metal–organic framework type material to carbon dioxide under dual gas flow and supercritical conditions

The structural and microstructural responses of a model metal–organic framework material, Ni(3-methyl-4,4'-bipyridine)[Ni(CN) 4 ] (Ni-BpyMe or PICNIC-21), to CO 2 adsorption and desorption are reported for in situ small-angle X-ray scattering and X-ray diffraction measurements under different gas pressure conditions for two technologically important cases. These conditions are single or dual gas flow (CO 2 with N 2 , CH 4 or H 2 at sub-critical CO 2 partial pressures and ambient temperatures) and supercritical CO 2 (with static pressures and temperatures adjusted to explore the gas, liquid and supercritical fluid regimes on the CO 2 phase diagram). The experimental results are compared with density functional theory calculations that seek to predict where CO 2 and other gas molecules are accommodated within the sorbent structure as a function of gas pressure conditions, and hence the degree of swelling and contraction in the associated structure spacings and void spaces. Furthermore, these predictions illustrate the insights that can be gained concerning how such sorbents can be designed or modified to optimize the desired gas sorption properties relevant to enhanced gas recovery or to addressing carbon dioxide reduction through carbon mitigation, or even direct air capture of CO 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

California annual grass phenology and allometry influence ecosystem dynamics and fire regime in a vegetation demography model

Grass-dominated ecosystems cover wide areas of the land surface yet have received far less attention from the Earth System Model (ESM) community. This limits model projections of ecosystem dynamics in response to global change and coupled vegetation–climate dynamics. We used the Functionally Assembled Terrestrial Ecosystem Simulator (FATES), a dynamic vegetation demography model, to determine ecosystem sensitivity to alternate, observed grass allometries and biophysical traits, and evaluated model performance in capturing California C 3 annual grasslands structure and fire regimes. Grass allometry, leaf physiology, plant phenology, and plant mortality all drove the seasonal variation in matter and energy exchange and fire dynamics in California annual grasslands. Allometry influenced grassland structure and function mainly through canopy architecture-mediated space and light competition instead of through carbon partitioning strategy. Regional variation in grassland annual burned area was driven by variation in ecosystem productivity. Our study advances the modeling of grassy ecosystems in ESMs by establishing the importance of grass allometry and plant phenology and mortality in driving C 3 annual grassland seasonal dynamics and fire regime. The calibrated annual grass allometry and biophysical traits presented can be applied in future studies to project climate–vegetation–fire feedbacks in annual grass-dominant ecosystems under global change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Space-Split Algorithm for Sensitivity Analysis of Discrete Chaotic Systems With Multidimensional Unstable Manifolds

Accurate approximations of the change of a system's output and its statistics with respect to the input are highly desired in computational dynamics. Ruelle's linear response theory provides breakthrough mathematical machinery for computing the linear response of chaotic dynamical systems. In this paper, we propose an algorithm for sensitivity analysis of discrete chaos with an arbitrary number of positive Lyapunov exponents. We combine the concept of perturbation space-splitting, which regularizes Ruelle's original expression, together with measure-based parameterization of the expanding subspace. We use these tools to rigorously derive trajectory-following recursive relations that converge exponentially fast, and construct a memory-efficient Monte Carlo scheme for derivatives of the output statistics. Thanks to the regularization and lack of simplifying assumptions on the system's behavior, our method is immune to the common problems of other popular methods such as the exploding tangent solutions and unphysical shadowing directions. Here, we provide a ready-to-use algorithm, analyze its complexity, and demonstrate several numerical examples of sensitivity computation using physically-inspired low-dimensional systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A Multi-Model, Multi-Scale Research Program in Stressors, Responses, and Coupled Systems Dynamics at the Energy-Water-Land Nexus and for Concentrated, Interdependent Infrastructures: Toward Next Generation Capabilities in Integrated Impacts, Adaptation, and Vulnerability (I-IAV) Modeling and a Community of Practice

The goal of this research program was to build a next generation integrated suite of science-driven modeling and analytic capabilities, and a more expanded and connected community of practice, for analyses of the stressors, impacts, adaptations and vulnerabilities of global and regional change. The emphasis was on understanding energy-water-land interactions and feedbacks and interdependent infrastructures at appropriate regional and temporal scales. Although the scope spans many complex facets of data, modeling, and analysis, as well as scales appropriate for integrated impacts and adaptation research, the focus of this effort was the development of multi-model, multi-scale capabilities spanning the domains of Multi-Sector Dynamics (MSD) models; Impact, Adaptation, and Vulnerability (IAV) models; and Earth System Models (ESMs).

54 ENVIRONMENTAL SCIENCES↗