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All sources NASA NTRS DOE OSTI

DOE OSTI2019

Improving Hydrological Simulation in the Upper Mississippi River Basin through Enhanced Freeze-Thaw Cycle Representation

Freeze-thaw cycles are important processes relevant to terrestrial hydrological cycling. However, the representation of freeze-thaw cycle has been often simplified in large scale watershed models. The Soil and Water Assessment Tool (SWAT), which has been widely used to understand and assess hydrologic budgets and water resources management, employs a simplified empirical approach to estimate soil temperature and determine the freezing and thawing status of soils. Here, we compared the performance of a physically-based soil temperature module and the built-in empirical approach in SWAT against field measurements at surface and 5, 10, 20, 50, and 100 cm depths at six stations of the U.S. Climate Reference Network (USCRN) within the Upper Mississippi River Basin (UMRB). In general, SWAT consistently underestimated winter soil temperatures and overestimated frozen days at all soil depths, while the modified version of SWAT (equipped with the physically-based soil temperature model; referred to as TSWAT) pronouncedly reduced the bias in estimated winter soil temperatures and frozen days compared with SWAT. Model performance assessment is conducted with three statistical coefficients, i.e., Bias (?), coefficient of determination (R2), and Nash-Sutcliffe coefficient (NS). Statistical analyses show that TSWAT accurately simulated surface and soil temperatures at the five depths with R2 and NS values greater than 0.82 at most sites, and Bias values were generally within the range of -1 to 1? during winter and ranged between -2.09 and 2.58 ? in non-winter seasons. The differences in freeze-thaw cycle representation between SWAT and TSWAT translate into noticeable discrepancies in simulated key hydrologic variables, such as surface runoff, percolation, and baseflow. Compared against long-term observed streamflow (1980-2015), TSWAT outperformed SWAT in capturing variations in monthly streamflow in both winter and non-winter seasons. These results and analyses highlight the value of improving freeze-thaw cycle representation for enhanced hydrologic modeling in large watersheds that are subject to freeze-thaw cycles.

soil temperature, freeze-thaw cycles, streamflow↗

DOE OSTI2015

NON-EQUILIBRIUM ELECTRONS IN THE OUTSKIRTS OF GALAXY CLUSTERS

The analysis of X-ray and Sunyaev–Zel’dovich measurements of the intracluster medium (ICM) assumes that electrons are in thermal equilibrium with ions in the plasma. However, in the outskirts of galaxy clusters, the electron–ion equilibration timescale can become comparable to the Hubble time, leading to systematic biases in cluster mass estimates and mass-observable scaling relations. To quantify an upper limit of the impact of non-equilibrium electrons, we use a mass-limited sample of simulated galaxy clusters taken from a cosmological simulation with a two-temperature model that assumes the Spitzer equilibration time for the electrons and ions. We show that the temperature bias is more pronounced in more massive and rapidly accreting clusters. For the most extreme case, we find that the bias is of the order of 10% at half of the cluster virial radius and increases to 40% at the edge of the cluster. Gas in filaments is less susceptible to the non-equilibrium effect, leading to azimuthal variations in the temperature bias at large cluster-centric radii. Using mock Chandra observations of simulated clusters, we show that the bias manifests in ultra-deep X-ray observations of cluster outskirts and quantify the resulting biases in hydrostatic mass and cluster temperature derived from these observations. We provide a mass-dependent fitting function for the temperature bias profile, which can be useful for modeling the effect of electron-ion equilibration in galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Riparian vegetation shade restoration and loss effects on recent and future stream temperatures

River temperatures are expected to increase this century harming species requiring cold-water habitat unless restoration activities protect or improve habitat availability. Local shading by riparian vegetation can cool water temperatures, but uncertainty exists over the scaling of this local effect to larger spatial extents. Here, we evaluate this issue using a regional spatial stream network temperature model with covariates representing shade effects to predict mean August stream temperatures across 78,195 km of tributaries flowing into the Columbia River in the northwestern United States. We evaluate nine scenarios predicting stream temperatures for three riparian shade conditions (current, restored, and no riparian vegetation) within three different climate periods (2000s, 2040s, and 2080s). Results suggest riparian shade restoration (2000s climate) could decrease mean August stream temperatures by 0.62°C across the study network. Under the same restored shade conditions, temperature predictions for tributaries at their confluence with the Columbia River range from 0.02 to 2.08°C cooler than under current shade conditions. The climate warming effect predicted for the 2040s and 2080s, however, is greater than the cooling effect from restoring riparian shade. Streams less than 10-m bankfull width cooled more frequently with riparian shade restoration. In Oregon, the proportion of fish habitat for salmon and trout rearing and migration that meet temperature numeric water quality criteria could be increased by 20% under restored shade conditions although net habitat declines may still occur in the future. We conclude riparian vegetation restoration could partially mitigate future warming and help maintain cold-water habitats that function as thermal refuges if implemented strategically.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Comparison Between the f-Electron and Conduction-Electron Density of States in the Falicov-Kimball Model at Low Temperature

The spinless Falicov-Kimball model is one of the simplest models of many-body physics. While the conduction-electron density of states is temperature independent in the normal state, the f -electron density of states is strongly temperature dependent—it has an orthogonality catastrophe singularity in the metallic phase and is gapped in the insulating phase. The question we address here is whether the spectral gap is the same for both electron species as T → 0. Finally, we find strong evidence to indicate that the answer is affirmative.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

A reduced model for ion temperature gradient turbulent transport in helical plasmas

A novel reduced model for ion temperature gradient (ITG) turbulent transport in helical plasmas is presented. The model enables one to predict nonlinear gyrokinetic simulation results from linear gyrokinetic analyses. It is shown from nonlinear gyrokinetic simulations of the ITG turbulence in helical plasmas that the transport coefficient can be expressed as a function of the turbulent fluctuation level and the averaged zonal flow amplitude. Then, the reduced model for the turbulent ion heat diffusivity is derived by representing the nonlinear turbulent fluctuations and zonal flow amplitude in terms of the linear growth rate of the ITG instability and the linear response of the zonal flow potentials. It is confirmed that the reduced transport model is in a good agreement with nonlinear gyrokinetic simulation results for high ion temperature plasmas in the large helical device.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Exfoliation Propensity of Oxide Scale in Heat Exchangers Used for Supercritical CO2 Power Cycles

Supercritical CO2 (sCO2) Brayton cycle systems offer the possibility of improved efficiency in future fossil energy power generation plants operating at temperatures of 650 C and above. As there are few data on the oxidation/corrosion behavior of structural alloys in sCO2 at these temperatures, modeling to predict the propensity for oxide exfoliation is not well developed, thus hindering materials selection for these novel cycles. The ultimate goal of this effort is to provide needed data on scale exfoliation behavior in sCO2 for confident alloy selection. To date, a model developed by ORNL and EPRI for the exfoliation of oxide scales formed on boiler tubes in high-temperature, high-pressure steam has proven useful for managing exfoliation in conventional steam plants. A major input provided by the model is the ability to predict the likelihood of scale failure and loss based on understanding of the evolution of the oxide morphologies and the conditions that result in susceptibility to exfoliation. This paper describes initial steps taken to extend the existing model for exfoliation of steam-side oxide scales to sCO2 conditions. The main differences between high-temperature, high-pressure steam and sCO2 that impact the model involve (i) significant geometrical differences in the heat exchangers, ranging from standard pressurized tubes seen typically in steam-producing boilers to designs for sCO2 that employ variously-curved thin walls to create shaped flow paths for extended heat transfer area and small channel cross-sections to promote thermal convection and support pressure loads; (ii) changed operating characteristics with sCO2 due to the differences in physical and thermal properties compared to steam; and (iii) possible modification of the scale morphologies, hence properties that influence exfoliation behavior, due to reaction with carbon species from sCO2. The numerical simulations conducted were based on an assumed sCO2 operating schedule and several generic heat exchanger channel shapes and cross-sectional areas. Implications for the evolution of stresses in the oxide scales formed on sCO2 heat exchangers, and ensuing critical oxide thicknesses for exfoliation, were derived and compared with expectations for an equivalent conventional tubular heat exchanger in a steam cycle (for a given alloy).

Sabau, Adrian S↗

NASA NTRS1995

Spectral and Temporal Characteristics of X-Ray-Bright Stars in the Pleiades

We follow up our deep ROSAT imaging survey of the Pleiades (Stauffer et al. 1994) with an analysis of the spectral and temporal characteristics of the X-ray-bright stars in the Pleiades. Raymond & Smith (1977) one and two-temperature models have been used to fit the position-sensitive proportional counter (PSPC) pulse-height spectra of the dozen or so brightest sources associated with late-type Pleiades members. The best-fit temperatures suggest hot coronal temperatures for K, M, and rapidly rotating G stars, and cooler temperatures for F and slowly rotating G stars. In order to probe the many less X-ray-luminous stars, we have generated composite spectra by combining net counts from all Pleiades members according to spectral type and rotational velocity. Model fits to the composite spectra confirm the trend seen in the individual spectral fits. Particularly interesting is the apparent dependence of coronal temperature on L(sub x)/L(sub bol). A hardness-ratio analysis also confirms some of these trends. The PSPC data have also revealed a dozen or so strong X-ray flares with peak X-ray luminosities in excess of approx. 10(exp 30) ergs/sec. We have modeled the brightest of these flares with a simple quasi-static cooling loop model. The peak temperature and emission measure and the inferred electron density and plasma volume suggest a very large scale flaring event. The PSPC data were collected over a period of approx. 18 months, allowing us to search for source variability on timescales ranging from less than a day (in the case of flares) to more than a year between individual exposures. On approximately year-long timescales, roughly 25% of the late-type stars are variable. Since the Pleiades was also intensively monitored by the imaging instruments on the Einstein Observatory, we have examined X-ray luminosity variations on the 10 yr timescale between Einstein and ROSAT and find that up to 40% of the late-type stars are X-ray variable. Since there is only marginal evidence for increased variability on decade-long timescales, the variability observed on long and short timescales may have a common physical origin.

Gagne, Marc↗

DOE OSTI2023

High-Temperature Heat Pump Model Documentation and Case Studies

High temperature heat pumps (HTHPs) have the potential to serve two valuable functions in the U.S. industry. First, by valorizing and elevating waste heat streams, HTHPs can improve industrial energy efficiency. Second, by electrifying process heat generation, HTHPs can replace combustion technologies with less carbon-intensive sources of energy and reduce industrial greenhouse gas emissions. In certain applications, the combination of increased efficiency, cost savings, and emissions reduction makes HTHPs a promising component of strategies for industrial electrification and clean energy transition. Researchers at NREL have developed a HTHP model. This model has both a physics-based performance estimation component and an economic evaluation component designed to demonstrate the potential economic competitiveness of HTHPs. This document has three main sections. First, an overview of HTHPs is provided as a literature review of relevant information to provide the reader with state-of-the-art information. Second, a description of the HTHP model is provided along with detailed instructions about how to use the model. Third, case studies are provided to showcase the deployment of the HTHP model.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1972

Thermal evolution of the moon.

The thermal history and current state of the lunar interior are investigated using constraints imposed by recent geological and physical data. Theoretical temperature models are computed taking into account different initial conditions, heat sources, differentiation and simulated convection. To account for the early formation of the lunar highlands, the time duration of magmatism and present-day temperatures estimated from lunar electrical conductivity profiles, it is necessary to restrict initial temperatures and abundances of radioactive elements. Successful models require that the outer half of the moon initially heated to melting temperatures, probably due to rapid accretion. Differentiation of radioactive heat sources toward the lunar surface occurred during the first 1.6 billion years. Temperatures in the outer 500 km are currently low, while the deep interior (radius less than 700 to 1000 km) is warmer than 1000 C, and is of primordial material.

Toksoz, M. N.↗

DOE OSTI2013

Constitutive Modeling of High Temperature Uniaxial Creep-Fatigue and Creep-Ratcheting Responses of Alloy 617

Inconel Alloy 617 is a high temperature creep and corrosion resistant alloy and is a leading candidate for use in Intermediate Heat Exchangers (IHX) of the Next Generation Nuclear Plants (NGNP). The IHX of the NGNP is expected to experience operating temperatures in the range of 800 degrees - 950 degrees C, which is in the creep regime of Alloy 617. A broad set of uniaxial, low-cycle fatigue, fatigue-creep, ratcheting, and ratcheting-creep experiments are conducted in order to study the fatigue and ratcheting responses, and their interactions with the creep response at high temperatures. A unified constitutive model developed at North Carolina State University is used to simulate these experimental responses. The model is developed based on the Chaboche viscoplastic model framework. It includes cyclic hardening/softening, strain rate dependence, strain range dependence, static and dynamic recovery modeling features. For simulation of the alloy 617 responses, new techniques of model parameter determination are developed for optimized simulations. This paper compares the experimental responses and model simulations for demonstrating the strengths and shortcomings of the model.

36 MATERIALS SCIENCE↗

NASA NTRS1969

Thermal models and microwave temperatures of the planet Mercury

Physical properties of epilith of Mercury from comparison of infrared and microwave brightness temperatures with theoretical thermal models

Morrison, D.↗

DOE OSTI2023

Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model

A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from first-principle calculations. The calculated electron temperature-dependent parameters are used in MD-TTM simulations to study the laser metal interactions in FCC and BCC metals and the phenomenon of laser shock loading and melting. This study uses FCC Al and BCC Ta as model systems to demonstrate this capability. When subjected to short pulsed laser shocks, the dynamic failure behavior predicted using temperature-dependent parameters is compared with the experimentally reported single-crystal and nanocrystalline Al and Ta systems. The MD-TTM simulations also investigate laser ablation and melting behavior of Ta to compare with the ablation threshold reported experimentally. In conclusion, this manuscript demonstrates that integrating the temperature-dependent parameters into MD-TTM simulations leads to the accurate modeling of the laser–metal interaction and allows the prediction of the kinetics of the solid–liquid interface.

36 MATERIALS SCIENCE↗

DOE OSTI2024

PV Performance Modeling and Stakeholder Engagement (Final Technical Report)

This core capability project’s objective is to increase the value of photovoltaic (PV) performance models by improving their functionality, demonstrating, and quantifying their validity, and offering a wide range of stakeholder engagement opportunities. In FY22-24, we developed new and improved modeling algorithms and functions to represent PV performance more accurately in a variety of environments and conditions. The “Model parameter toolkit” was developed and includes functions to translate between different module temperature models, incidence angle modifier models, and single-diode models. A new modeling capability named “PV Atlas” was also developed leveraging Sandia’s High Performance Computing resources. This capability allows us to investigate several questions and provide climate-specific best practices and geographic data files; all these are hosted on an interactive website on Sandia’s GitHub and can be used for training, system optimization, or to provide best practices for uncertainty reduction. For model validation, we published high-quality PV performance, and weather data; these data are well documented, filtered, and processed for quality and include examples on how to run PV simulations. We also developed well documented, standardized methods for validating PV models and ran independent model validation and 2 blind modeling intercomparisons engaging with 49 organizations from 17 countries. We co-led and contributed to a growing, well documented and maintained suite of open-source functions for PV modeling (i.e., the pvlib-python) and we outreached to the PV modeling stakeholders via the PVPMC workshops and web resources. In addition, this project supported US representation and leadership for the International Energy Agency (IEA) PVPS Task 13; specifically, members of our team led and supported 3 subtasks on: 1) Best practices for the optimization of bifacial photovoltaic tracking, 2) Extreme weather events and their multiple impact on PV power plants: Risks, failure mechanisms and mitigation strategies, and 3) Best practice guidelines for the use of economic and technical Key Performance Indicators (KPIs). This project resulted in the publications of 14 peer reviewed journal papers, 37 conference presentations, 6 SAND reports, 5 public datasets and 6 new webpages on the PVPMC website. It supported the release of 13 pvlib-python versions where 28 enhancements were from this PV Performance Modeling project. We co-organized 5 PVPMC workshops in FY22-24 with the participation of 214 unique institutions and around 700 participants. The PVPMC website was redesigned, and its reliability was improved; it receives over 50,000 visitors/year from 202 unique countries.

14 SOLAR ENERGY↗

NASA NTRS1999

Comparison Analysis Between Nevada and TSS Using a Jet Engine Exhaust Nozzle Test Rig

Thermal analysis in both simple and complex models can require calculating the propagation of radiant energy to and from multiple surfaces. This can be accomplished through simple estimation techniques or complex computationally intense computer modeling simulations. Currently there are a variety of computer analysis techniques used to simulate the propagation of radiant energy, each having advantages and disadvantages. The major objective of this effort was to compare two ray tracing radiation propagation analysis programs (NEVADA and TSS) Net Energy Verification and Determination Analyzer and Thermal Synthesizer System with experimental data. Results from a non-flowing, electrically heated test rig was used to verify the calculated radiant energy propagation from a nozzle geometry that represents an aircraft propulsion nozzle system. In general the programs produced comparable overall results, and results slightly higher then the experimental data. Upon inspection of individual radiation interchange factors, differences were evident and would have been magnified if a more radical model temperature profile was analyzed. Bidirectional reflectivity data (BRDF) was not used do to modeling limitations in TSS. For code comparison purposes, this nozzle geometry represents only one case for one set of analysis conditions. Since each computer code has advantages and disadvantages bases on scope, requirements, and desired accuracy, the usefulness of this single case study may be limiting.

Baumeister, Joseph F.↗

DOE OSTI2023

High temperature inelastic constitutive models for the ASME Section III, Division 5 Class A materials

This report describes the exploration of a universal high temperature inelastic constitutive model for use with the ASME Boiler & Pressure Vessel Code Section III, Division 5, Class A design rules. The idea, developed based on feedback from reactor vendors, is to simplify the current bespoke material models for Grade 91, 316H, and Alloy 617 and the new model for Alloy 800H into a simple, single model form. The report describes a new parallel time integration technique implemented in the pyoptmat package which allowed us to explore a wide variety of model forms, searching for a suitable common model. The report then describes preliminary work on models for monontonic deformation and then the development of a set of models suitable for capturing high temperature cyclic deformation. These models are suitable for use with the ASME design rules, except potentially for a narrow, material-specific band of temperatures at the edge of the creep regime. An incremental improvement the current models could overcome this discrepancy and provide a new, simpler set of constitutive model for all four materials.

36 MATERIALS SCIENCE↗

DOE OSTI2026

CHEQUP v0.1

CHEQUP (Castro-based Hofi Expansion with QUasineutral Plasma) is a simulation code for modeling the formation of hydrodynamic optical-field-ionized (HOFI) plasma channels, which are used as waveguides in laser-plasma acceleration experiments. This includes experiments performed at LBNL's BELLA facility as well as other laser facilities across the world. CHEQUP extends the open-source Castro hydrodynamics framework with physics modules tailored for modeling HOFI plasma channels -- including multi-species ionization and three-body recombination for mixtures of hydrogen, nitrogen, helium, and argon ; a two-temperature model tracking electron and heavy-species temperatures separately ; and coupling with other codes of the BLAST ecosystem (https://blast.lbl.gov/) such as WarpX, via the openPMD standard. CHEQUP inherits from Castro the ability to run on modern GPU architectures (NVIDIA CUDA, AMD HIP) and supports adaptive mesh refinement (AMR) for efficient multi-scale resolution. Compared to existing tools, CHEQUP would be, to our knowledge, the first open-source code implementing the full HOFI channel formation physics, and the first implementation capable of running on GPUs. This enables significantly faster, large-scale parameter scans critical for the design of next-generation LPA-based accelerators and light sources.

Lehe, Remi [Lawrence Berkeley National Laboratory ↗

NASA NTRS1992

Chemical vapor deposition modeling for high temperature materials

The formalism for the accurate modeling of chemical vapor deposition (CVD) processes has matured based on the well established principles of transport phenomena and chemical kinetics in the gas phase and on surfaces. The utility and limitations of such models are discussed in practical applications for high temperature structural materials. Attention is drawn to the complexities and uncertainties in chemical kinetics. Traditional approaches based on only equilibrium thermochemistry and/or transport phenomena are defended as useful tools, within their validity, for engineering purposes. The role of modeling is discussed within the context of establishing the link between CVD process parameters and material microstructures/properties. It is argued that CVD modeling is an essential part of designing CVD equipment and controlling/optimizing CVD processes for the production and/or coating of high performance structural materials.

Goekoglu, Sueleyman↗

NASA NTRS1992

Chemical vapor deposition modeling for high temperature materials

Gokoglu, Suleyman A.↗