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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Standard Model thermodynamics across the electroweak crossover

Even though the Standard Model with a Higgs mass m{sub \tiny H}=125 GeV possesses no bulk phase transition, its thermodynamics still experiences a “soft point” at temperatures around T=160 GeV, with a deviation from ideal gas thermodynamics. Such a deviation may have an effect on precision computations of weakly interacting dark matter relic abundances if their mass is in the few TeV range, or on leptogenesis scenarios operating in this temperature range. By making use of results from lattice simulations based on a dimensionally reduced effective field theory, we estimate the relevant thermodynamic functions across the crossover. The results are tabulated in a numerical form permitting for their insertion as a background equation of state into cosmological particle production/decoupling codes. We find that Higgs dynamics induces a non-trivial “structure” visible e.g. in the heat capacity, but that in general the largest radiative corrections originate from QCD effects, reducing the energy density by a couple of percent from the free value even at T>160 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Thermal-Hydrological-Mechanical Modelling of Stockton University Reservoir Cooling System, Fine Scale Stress Test Modelling

Mesh, properties, initial conditions, injection/withdrawal rates for modelling thermal, hydrological, and mechanical effects of fluid injection to and withdrawal from ground for Stockton University reservoir cooling system (aquifer storage cooling system), Galloway, New Jersey, for unscheduled two hour injection at 133 % designed capacity, on fine scale grid, with some results. Second simulation of J.T. Smith, E. Sonnenthal, P. Dobson, P. Nico, and M. Worthington, 2021. Thermal-hydrological-mechanical modeling of Stockton University reservoir cooling system, Proceedings of the 46th Workshop on Geothermal Reservoir Engineering, Stanford University, SGP-TR-218, from which Figures 6-9, pertain.

15 GEOTHERMAL ENERGY↗
NASA NTRS2022

Understanding Model-Observation Discrepancies in Satellite Retrievals of Atmospheric Temperature Using GISS ModelE

We examine multiple factors in the representation of satellite-retrieved atmospheric temperature diagnostics in historical simulations of climate change during the satellite era (specifically 1979–2021) using GISS ModelE contributions to the Coupled Model Intercomparison Project (Phase 6) (CMIP6). The tropospheric and stratospheric trends in these diagnostics are affected by greenhouse gases (notably carbon dioxide and ozone), coupling with the ocean, volcanic aerosols, solar activity and compositional and dynamic feedbacks. We explore the impacts of internal variability, changing forcing specifications, composition interactivity, the quality of the stratospheric circulation, vertical resolution, and possible impacts of the mis-specification of volcanic aerosol optical depths. Overall temperature trends throughout the satellite period are well captured, but discrepancies at all levels exist and have multiple distinct causes. We find that stratospheric comparisons (using Stratospheric Sounding Unit (SSU) retrievals and successor instruments) are most affected by variations in the representation of ozone depletion and feedbacks, followed by the volcanic signals. Tropospheric skill (using the Microwave Sounding Unit (MSU) retrievals) is affected by the trends in ocean heat uptake and tropospheric aerosols, but also by the representation of stratospheric processes through the impact of the Brewer-Dobson circulation on the height of the tropical tropopause. We demonstrate that no single factor is the dominant cause of the discrepancies and that almost all observations lie within the broad envelope of structural uncertainty.

satellite retrievals of atmospheric temperature↗
DOE OSTI2018

A clarification and extension of our model of regolith formation on hillslopes: A clarification of our model of regolith formation on hillslopes

In this paper we clarify that our weathering model from 2013 did not explicitly describe weathering of soil moving downhill along hillslopes. Additionally, we re-analyze the role of the term that we neglected that describes loss of regolith mass through mineral dissolution. We derive an equation for this term by including lateral flow of water inside the model hill. For the revised hill model, we define a dimensionless parameter that allows estimation of the effect of lateral flow on the steady-state hillslope. This parameter is equal to the ratio of averaged advective flux of dissolved species out of the hill to the rate of total denudation. The parameter also yields a criterion for the existence of a steady state regolith thickness for systems experiencing unidirectional advection at a constant velocity: for a ridge, the rate of downward flow of water (qy) must be less than the rate of upward movement of rock (E) after normalization by a small parameter, α. This parameter is equal to the equilibrium aqueous concentration divided by the concentration of the reacting mineral in the rock. Alternately, a steady state may exist for the case of both vertical and lateral flow in a hill for any value of erosion rate if the Darcy velocities decrease with depth. Subsurface flow systems play an essential role in the existence of both steady-state hillslopes and steady-state regolith thicknesses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

A spatially distributed model for assessment of the effects of changing land use and climate on urban stream quality: Development of a Spatially Distributed Urban Water Quality Model

While the effects of land use change in urban areas have been widely examined, the combined effects of climate and land use change on the quality of urban and urbanizing streams have received much less attention. We describe a modeling framework that is applicable to the evaluation of potential changes in urban water quality and associated hydrologic changes in response to ongoing climate and landscape alteration. The grid-based spatially distributed model, DHSVM-WQ, is an outgrowth of the Distributed Hydrology-Soil-Vegetation Model (DHSVM) that incorporates modules for assessing hydrology and water quality in urbanized watersheds at a high spatial and temporal resolution. DHSVM-WQ simulates surface runoff quality and in-stream processes that control the transport of nonpoint-source (NPS) pollutants into urban streams. We configure DHSVM-WQ for three partially urbanized catchments in the Puget Sound region to evaluate the water quality responses to current conditions and projected changes in climate and/or land use over the next century. Here we focus on total suspended solids (TSS) and total phosphorus (TP) from nonpoint sources (runoff), as well as stream temperature. The projection of future land use is characterized by a combination of densification in existing urban or partially urban areas, and expansion of the urban footprint. The climate change scenarios consist of individual and concurrent changes in temperature and precipitation. Future precipitation is projected to increase in winter and decrease in summer, while future temperature is projected to increase throughout the year. Our results show that urbanization has a much greater effect than climate change on both the magnitude and seasonal variability of streamflow, TSS and TP loads largely due to substantially increased streamflow, and particularly winter flow peaks. Water temperature is more sensitive to climate warming scenarios than to urbanization and precipitation changes. Future urbanization and climate change together are predicted to significantly increase annual mean streamflow (up to 55%), water temperature (up to 1.9 ºC), TSS load (up to 182%), and TP load (up to 74%).

Sun, Ning↗
DOE OSTI2018

Evaluating the functionality and streamflow impacts of explicitly modelling forest-snow interactions and canopy gaps in a distributed hydrologic model

Many plot-scale observational studies found that snow cover dynamics in forest gaps are distinctly different from open and continuously forested areas, and canopy gaps have the potential to increase snow retention and alter the snow regime. However, our knowledge on forest-snow interactions in discontinuous forests with canopy gaps and their implications for forest and water management is far more limited. We address this knowledge gap through a major enhancement of a widely used distributed hydrologic model, DHSVM. We developed a canopy gap component as a unique vegetation type that is characterized on the subgrid scale, with physics-based representation of processes that allow independent evolution of snowpack in forest gaps. We validated the enhanced DHSVM for three experimental sites in close proximity consisting of a completely open site, a densely forested site, and a canopy gap site. Despite the scale mismatch between point measurements and grid-scale simulations, the modeled snow water equivalent (SWE) agreed reasonably well with the continuous observations collected during one full ablation season at all sites. Evaluation of snowpack energetics suggested that snow ablation at three sites was controlled primarily by net radiation that critically depends on the canopy cover and structure. While the rate of snowmelt remained relatively constant in the forest during the ablation season, the gap demonstrated marked temporal variability in ablation rate as a result of complex interplay between canopy structure of the adjacent forest and the angle of solar incidence. The comparison of this enhanced version to the original DHSVM highlighted the importance of explicitly accounting for forest impacts on the gap snowpack energy balance. Between the two versions, the greatest difference in snow ablation rates was found in smaller gaps. The enhanced model tends to predict notably later melt for small to medium canopy gaps (the ratio of gap radius to canopy height r/h = 1.3), and snow melt rates exhibit great sensitivity to changing gap size in medium-size gaps (0.5 = r/h = 1.3).

Forest-Snow Dynamics, Canopy Gap, Snow Hydrology, ↗
DOE OSTI2023

Organizational System Resilience to Disinformation: A Viable Systems Model Exploration

This paper explores the utility of organizational system modeling frameworks to provide valuable insight into information flows within organizations and subsequently the opportunities for increasing resilience against disinformation campaigns targeting the system's ability to utilize information within its decision making. Disinformation is a growing challenge for many organizations and in recent years has created delay in decision making. Here the paper has utilized the viable systems model (VSM) to characterize organizational systems and used this approach to outline potential subsystem requirements to promote resilience of the system. The results of this paper can support the development of simulations and models considering the human elements within the system as well as support the development of quantitative measures of resilience.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2026

Multi-task Parallelism for Robust Pre-training of Graph Foundation Models on Multi-source, Multi-fidelity Atomistic Modeling Data

Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during pre-training, recent studies employ multi-task learning, in which shared message passing layers initially process input atomistic structures regardless of source, then route them to multiple decoding heads that predict data-specific outputs. This approach stabilizes pre-training and enhances a model’s transferability to unexplored chemical regions. Preliminary results on approximately four million structures are encouraging, yet questions remain about generalizability to larger, more diverse datasets and scalability on supercomputers. We propose a multi-task parallelism method that distributes each head across computing resources with GPU acceleration. Implemented in the open-source HydraGNN architecture, our method was trained on over 24 million structures from five datasets and tested on the Perlmutter, Aurora, and Frontier supercomputers, demonstrating efficient scaling on all three highly heterogeneous super-computing architectures.

Lupo Pasini, Massimiliano [ORNL] (ORCID:0000000249↗
DOE OSTI2016

Uncertainty quantification's role in modeling and simulation planning, and credibility assessment through the predictive capability maturity model

The importance of credible, trustworthy numerical simulations is obvious especially when using the results for making high-consequence decisions. Determining the credibility of such numerical predictions is much more difficult and requires a systematic approach to assessing predictive capability, associated uncertainties and overall confidence in the computational simulation process for the intended use of the model. This process begins with an evaluation of the computational modeling of the identified, important physics of the simulation for its intended use. This is commonly done through a Phenomena Identification Ranking Table (PIRT). Then an assessment of the evidence basis supporting the ability to computationally simulate these physics can be performed using various frameworks such as the Predictive Capability Maturity Model (PCMM). There were several critical activities that follow in the areas of code and solution verification, validation and uncertainty quantification, which will be described in detail in the following sections. Here, we introduce the subject matter for general applications but specifics are given for the failure prediction project. In addition, the first task that must be completed in the verification & validation procedure is to perform a credibility assessment to fully understand the requirements and limitations of the current computational simulation capability for the specific application intended use. The PIRT and PCMM are tools used at Sandia National Laboratories (SNL) to provide a consistent manner to perform such an assessment. Ideally, all stakeholders should be represented and contribute to perform an accurate credibility assessment. PIRTs and PCMMs are both described in brief detail below and the resulting assessments for an example project are given.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Dynamic Model of Basic Oxygen Steelmaking Process Based on Multizone Reaction Kinetics: Modeling of Decarburization

In a previous study by the authors (Rout et al. in Metall Mater Trans B 49:537–557, 2018), a dynamic model for the BOF, employing the concept of multizone kinetics was developed. In the current study, the kinetics of decarburization reaction is investigated. The jet impact and slag–metal emulsion zones were identified to be primary zones for carbon oxidation. The dynamic parameters in the rate equation of decarburization such as residence time of metal drops in the emulsion, interfacial area evolution, initial size, and the effects of surface-active oxides have been included in the kinetic rate equation of the metal droplet. A modified mass-transfer coefficient based on the ideal Langmuir adsorption equilibrium has been proposed to take into account the surface blockage effects of SiO{sub 2} and P{sub 2}O{sub 5} in slag on the decarburization kinetics of a metal droplet in the emulsion. Further, a size distribution function has been included in the rate equation to evaluate the effect of droplet size on reaction kinetics. The mathematical simulation indicates that decarburization of the droplet in the emulsion is a strong function of the initial size and residence time. A modified droplet generation rate proposed previously by the authors has been used to estimate the total decarburization rate by slag–metal emulsion. The model’s prediction shows that about 76 pct of total carbon is removed by reactions in the emulsion, and the remaining is removed by reactions at the jet impact zone. The predicted bath carbon by the model has been found to be in good agreement with the industrially measured data.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Development of Kinetic Model for Reactions Between Cu-Containing Multicomponent Slag and Liquid Sulfide Using Coupled Reaction Model

Copper smelting slag contains less than 2 mass pct of Cu oxide and 30–50 mass pct of Fe{sub x}O. Each year, the grade of copper ore decreases, while the amount of slag generated in the copper smelting process increases. In this study, a coupled reaction model to simulate the reaction between multicomponent slag and FeS-based matte was developed using reported thermodynamic data and double-film theory for the recycling of copper smelting slag. The activity coefficients of oxides in the multicomponent slag were calculated using a regular solution. The activity coefficients of Cu{sub 2}O in the slag and those of FeS, Cu{sub 2}S, and CaS in the FeS-based matte used previously reported data. The behaviors of Cu in slag and matte were confirmed by comparing the simulated results and the reported solubility of Cu in the slag in the temperatures ranging from 1473 K to 1573 K. In addition, the effect of the input amount of FeS on the copper content of the slag was verified by comparing the results of reaction model to experimental results. Using the reaction model, the influences of the initial ratio of FeO/SiO{sub 2} of the slag, temperature, and matte composition on the behaviors of Cu in the slag and matte were investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Degenerate limit thermodynamics beyond leading order for models of dense matter

Analytical formulas for next-to-leading order temperature corrections to the thermal state variables of interacting nucleons in bulk matter are derived in the degenerate limit. The formalism developed is applicable to a wide class of non-relativistic and relativistic models of hot and dense matter currently used in nuclear physics and astrophysics (supernovae, proto-neutron stars and neutron star mergers) as well as in condensed matter physics. We consider the general case of arbitrary dimensionality of momentum space and an arbitrary degree of relativity (for relativistic models). For non-relativistic zero-range interactions, knowledge of the Landau effective mass suffices to compute next-to-leading order effects, but for finite-range interactions, momentum derivatives of the Landau effective mass function up to second order are required. Results from our analytical formulas are compared with the exact results for zero- and finite-range potential and relativistic mean-field theoretical models. In all cases, inclusion of next-to-leading order temperature effects substantially extends the ranges of partial degeneracy for which the analytical treatment remains valid. Effects of many-body correlations that deserve further investigation are highlighted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Combustion plasma electrical conductivity model development for oxy-fuel MHD applications

Oxy-combustion can enable efficient CO2 capture from fossil fuel power plants in combined cycle systems; however, air separation is expensive. In order to directly utilize the high gas temperatures associated with oxy-combustion and offset any oxygen separation penalties, a magnetohydrodynamic (MHD) generator has been proposed as a plant topping cycle. Accurately predicting the electrical conductivity of combustion products with the addition of potassium “seed” compound is necessary to evaluate the performance of this modern approach to MHD. In order to make these predictions, improved species collisional cross-section data (momentum transfer cross-section, MTCS) are needed at relevant conditions. A gas electrical conductivity model for use in open-cycle MHD power generation applications is presented, which makes use of updated MTCS data not represented in previous legacy publications. Based on the results of a detailed review and analysis of currently available MTCS data relevant to open-cycle MHD combustion systems, recommendations have been provided for relevant species and a gas temperature range of 1500-3500 K (~0.13-0.3 eV electron energy). Model predictions utilizing updated MTCS data are validated against limited experimental data found in literature for oxy-combustion with potassium seed compound. Model results are presented from a parametric study, which show the effect of combustion conditions and seeding on ionization processes and gas electrical conductivity, highlighting differences between modern oxy-combustion MHD systems and legacy approaches implementing air-fired combustion and high levels of preheat.

20 FOSSIL-FUELED POWER PLANTS↗

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