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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Assessing free tropospheric quasi-equilibrium for different GCM resolutions using a cloud-resolving model simulation of tropical convection

Abstract This study examines the free-tropospheric quasi-equilibrium at different global climate model (GCM) resolutions using the simulation of tropical convection by a cloud-resolving model during the Tropical Western Pacific International Cloud Experiment. The simulated dynamic and thermodynamic fields within the model domain are averaged over subdomains of different sizes equivalent to different GCM resolutions. These coarse-grained fields are then used to compute CAPE and its change with time, and their relationships with simulated convection. Results show that CAPE change with time is controlled predominantly by variations of thermodynamic properties in the planetary boundary layer for all subdomain sizes ranging from 64 to 4 km. Lag correlation analysis shows that CAPE generation by the free-tropospheric dynamical advection (dCAPE ls ) leads convective precipitation but is in phase with convective mass flux at 600 mb and 500 mb vertical velocity for all subdomain sizes. However, the correlation coefficients and regression slopes decrease as the subdomain size decreases for subdomain sizes smaller than 16 km. This is probably due to increased randomness of convection and more scale-dependence of the relationships when the subdomain size reaches the grey zone. By examining the sensitivity of the relationships of convection with dCAPE ls to temporal scales in different subdomain size, it shows that the quasi-equilibrium between dCAPE ls and convection holds well for timescales of 30 min or longer at all subdomain sizes. These results suggest that the free tropospheric quasi-equilibrium assumption may still be useable even for GCM resolutions in the grey zone.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Uncertainty analysis of correlated parameters in automated reaction mechanism generation

Abstract Uncertainty analysis is a useful tool for inspecting and improving detailed kinetic mechanisms because it can identify the greatest sources of model output error. Owing to the very nonlinear relationship between kinetic and thermodynamic parameters and computed concentrations, model predictions can be extremely sensitive to uncertainties in some parameters while uncertainties in other parameters can be irrelevant. Error propagation becomes even more convoluted in automatically generated kinetic models, where input uncertainties are correlated through kinetic rate rules and thermodynamic group values. Local and global uncertainty analyses were implemented and used to analyze error propagation in Reaction Mechanism Generator (RMG), an open‐source software for generating kinetic models. A framework for automatically assigning parameter uncertainties to estimated thermodynamics and kinetics was created, enabling tracking of correlated uncertainties. Local first‐order uncertainty propagation was implemented using sensitivities computed natively within RMG. Global uncertainty analysis was implemented using adaptive Smolyak pseudospectral approximations as implemented in the MIT Uncertainty Quantification Library to efficiently compute and construct polynomial chaos expansions to approximate the dependence of outputs on a subset of uncertain inputs. Cantera was used as a backend for simulating the reactor system in the global analysis. Analyses were performed for a phenyldodecane pyrolysis model. Local and global methods demonstrated similar trends; however, many uncertainties were significantly overestimated by the local analysis. Both local and global analyses show that correlated uncertainties based on kinetic rate rules and thermochemical groups drastically reduce a model's degrees of freedom and have a large impact on the determination of the most influential input parameters. These results highlight the necessity of incorporating uncertainty analysis in the mechanism generation workflow.

Gao, Connie W.↗
DOE OSTI2021

Universal thermodynamics of an SU ( N ) Fermi-Hubbard model

The SU(2) symmetric Fermi-Hubbard model (FHM) plays an essential role in strongly correlated fermionic many-body systems. In the one particle per site and strongly interacting limit U/t $\gg$ 1, it is effectively described by the Heisenberg Hamiltonian. In this limit, enlarging the spin and extending the typical SU(2) symmetry to SU(N) has been predicted to give exotic phases of matter in the ground state, with a complicated dependence on N. This raises the question of what—if any—are the finite-temperature signatures of these phases, especially in the currently experimentally relevant regime near or above the superexchange energy. We explore this question for thermodynamic observables by numerically calculating the thermodynamics of the SU(N) FHM in the two-dimensional square lattice near densities of one particle per site, using determinant quantum Monte Carlo and numerical linked cluster expansion. Interestingly, we find that for temperatures above the superexchange energy, where the correlation length is short, the energy, number of on-site pairs, and kinetic energy are universal functions of N. Although the physics in the regime studied is well beyond what can be captured by low-order high-temperature series, we show that an analytic description of the scaling is possible in terms of only one- and two-site calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Bayesian Learning of Adatom Interactions from Atomically Resolved Imaging Data

Atomic structures and adatom geometries of surfaces encode information about the thermodynamics and kinetics of the processes that lead to their formation, and which can be captured by a generative physical model. In this work, we develop a workflow based on a machine-learning-based analysis of scanning tunneling microscopy images to reconstruct the atomic and adatom positions, and a Bayesian optimization procedure to minimize statistical distance between the chosen physical models and experimental observations. We optimize the parameters of a 2- and 3-parameter Ising model describing surface ordering and use the derived generative model to make predictions across the parameter space. For concentration dependence, we compare the predicted morphologies at different adatom concentrations with the dissimilar regions on the sample surfaces that serendipitously had different adatom concentrations. The proposed workflow can be used to reconstruct the thermodynamic models and associated uncertainties from the experimental observations of materials microstructures. The code used in the manuscript is available at https://github.com/saimani5/Adatom_interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

tLaSDI: Thermodynamics-informed latent space dynamics identification

Here we propose a latent space dynamics identification method, namely tLaSDI, that embeds the first and second principles of thermodynamics. The latent variables are learned through an autoencoder as a nonlinear dimension reduction model. The latent dynamics are constructed by a neural network-based model that precisely preserves certain structures for the thermodynamic laws through the GENERIC formalism. An abstract error estimate is established, which provides a new loss formulation involving the Jacobian computation of autoencoder. The autoencoder and the latent dynamics are simultaneously trained to minimize the new loss. Computational examples demonstrate the effectiveness of tLaSDI, which exhibits robust generalization ability, even in extrapolation. In addition, an intriguing correlation is empirically observed between a quantity from tLaSDI in the latent space and the behaviors of the full-state solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A hybrid calorimetry-simulation model of mixing enthalpy for molten salt

Calorimetric determination of enthalpies of mixing (ΔH mix ) in multicomponent molten salts is often interpreted using empirical models that lack physically meaningful parameters. However, for improving pyrochemical separation of spent nuclear fuel, where lanthanides are major fission products and critical elements, a deeper thermodynamic understanding of the link between excess thermodynamic properties and solvation structure is critically needed. In this work, we implement a hybrid and physics-informed framework, MIVM+Calorimetry+AIMD, which integrates experimentally measured ΔH mix (via high temperature drop calorimetry) with solvation structures from ab initio molecular dynamics (AIMD). This approach is demonstrated using LaCl 3 mixed with eutectic LiCl-KCl (58 mol% – 42 mol%) at 873 K and 1133 K. MIVM-derived parameters enable extrapolation of excess Gibbs energy and La 3+ activity across compositions. In contrast, direct ΔH mix predictions from AIMD and polarizable ion model simulations deviate significantly. By incorporating experimentally benchmarked solvation structures into an interpretable thermodynamic model, the MIVM+Calorimetry+AIMD formalism achieves higher accuracy and generalizable method for studying molten salts, offering a robust path for understanding and optimizing molten salt chemistry relevant to nuclear fuel cycles and separation science.

Goncharov, Vitaliy G. [Washington State Univ., Pul↗
DOE OSTI2024

A Machine Learning Bias Correction on Large–Scale Environment of High–Impact Weather Systems in E3SM Atmosphere Model

Large–scale dynamical and thermodynamical processes are common environmental drivers of high–impact weather systems causing extreme weather events. However, such large–scale environmental conditions often display systematic biases in climate simulations, posing challenges to evaluating high–impact weather systems and extreme weather events. In this paper, a machine learning (ML) approach was employed to bias correct the large–scale wind, temperature, and humidity simulated by the atmospheric component of the Energy Exascale Earth System Model (E3SM) at ~1° resolution. The usefulness of the ML approach for extreme weather analysis was demonstrated with a focus on three high–impact weather systems, including tropical cyclones (TCs), extratropical cyclones (ETCs), and atmospheric rivers (ARs). We show that the ML model can effectively reduce climate bias in large–scale wind, temperature, and humidity while preserving their responses to imposed climate change perturbations. The bias correction is found to directly improve water vapor transport associated with ARs, and representations of thermodynamical flows associated with ETCs. When the bias–corrected large–scale winds are used to drive a synthetic TC track forecast model over the Atlantic basin, the resulting TC track density agrees better with that of the TC track model driven by observed winds. In addition, the ML model insignificantly interferes with the mean climate change signals of large–scale storm environments as well as the occurrence and intensity of three weather systems. This study suggests that the proposed ML approach can be used to improve the downscaling of extreme weather events by providing more realistic large–scale storm environments simulated by low–resolution climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Future North Atlantic tropical cyclone intensities in thermodynamically modified historical environments

Tropical cyclones (TCs) rank as the deadliest and most financially crippling natural disasters in the United States for the last half-century. It is imperative to assess potential shifts in TC intensity within the paradigm of an evolving climate. In this study, we have modeled the intensities of 620 historical TC events in the North Atlantic Basin using the Risk Analysis Framework for Tropical Cyclones (RAFT)'s deep learning intensity model. By applying a thermodynamic warming signal extrapolated from Global Climate Models, we rerun historical events under eight different future climate scenarios, providing a spectrum of potential TC intensity outcomes. One of the future simulations indicates a staggering 43% increase in the number of major hurricanes, underscoring the critical impact of climate change on TC intensity. Additionally, an interactive dashboard has been created to enable users to explore individual storm simulations and understand the influence of future climate signals on environmental conditions of TC development and resulting TC intensities. This dataset and the user-friendly tool offer invaluable resources for systematic exploration of the discrete effects that changes in the air-sea thermodynamic state have on the intensities of TCs.

Climate Change↗
DOE OSTI2020

What Polarimetric Weather Radars Offer to Cloud Modelers: Forward Radar Operators and Microphysical/Thermodynamic Retrievals

The utilization of polarimetric weather radars for optimizing cloud models is a next frontier of research. It is widely understood that inadequacies in microphysical parameterization schemes in numerical weather prediction (NWP) models is a primary cause of forecast uncertainties. Due to its ability to distinguish between hydrometeors with different microphysical habits and to identify “polarimetric fingerprints” of various microphysical processes, polarimetric radar emerges as a primary source of needed information. There are two approaches to leverage this information for NWP models: (1) radar microphysical and thermodynamic retrievals and (2) forward radar operators for converting the model outputs into the fields of polarimetric radar variables. In this paper, we will provide an overview of both. Polarimetric measurements can be combined with cloud models of varying complexity, including ones with bulk and spectral bin microphysics, as well as simplified Lagrangian models focused on a particular microphysical process. Combining polarimetric measurements with cloud modeling can reveal the impact of important microphysical agents such as aerosols or supercooled cloud water invisible to the radar on cloud and precipitation formation. Some pertinent results obtained from models with spectral bin microphysics, including the Hebrew University cloud model (HUCM) and 1D models of melting hail and snow coupled with the NSSL forward radar operator, are illustrated in the paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Understanding Dynamics and Thermodynamics of ENSO and Its Complexity Simulated by E3SM and Other Climate Models

Despite the seeming success of most state-of-the-art climate models in simulating the El Niño-Southern Oscillation (ENSO), there is strong evidence that models achieve realistic levels of ENSO activity do so often for wrong reasons. This is owing to an often occurred near cancelation of large errors in terms of contributions to ENSO growth rate from coupled dynamic and thermodynamic feedback processes. Climate models remain deficient in simulating the observed ENSO’s spatial and temporal complexity that involves interplays of coupled dynamic and thermodynamic feedbacks, interactions across multiple scales, nonlinear processes in the tropical atmosphere and ocean system, biases in mean sate and physical processes, and influences external to equatorial Pacific coupled ENSO dynamics. Our proposed research aims at advancing predictive and process-level understandings of ENSO simulated in E3SM and other climate models under current and future climate conditions with two main objectives: (i) better understanding the aforementioned broad range interactive processes and sources that control fundamental properties of ENSO in E3SM and CIMP6 outputs as well as in observational (reanalysis) data sets, using a hierarchical of coupled dynamical frameworks consisting of theoretical analysis, intermediate complexity modeling, and coupled dynamic diagnostics; (ii) to use this understanding to explore pathways towards improving E3SM’s capability of simulating ENSO and its complexity. More specifically, we will focus on four main thrusts of research: (1) ENSO’s dynamic and thermodynamic feedbacks; (2) the across-scale interactions of ENSO with annual cycle and MJO/WWB/TIW (Madden Julian Oscillation/Westerly Wind Burst/Tropical Instability Wave) activity; (3) key nonlinear processes of ENSO involving atmospheric convective thresholds, nonlinear ocean dynamic heating, and thermocline outcropping; and (4) the impacts of climate mean-state biases/changes and perturbed physical processes on simulated ENSO and its complexity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Classical analog of quantum models in synthetic dimensions

We introduce a classical analog of quantum matter in ultracold molecule-synthetic or Rydberg atom-synthetic dimensions, by extending the Potts model to include interactions J 1 between atoms adjacent in both real and synthetic space and studying its finite-temperature properties. For intermediate values of J 1 , the resulting phases and phase diagrams are similar to those of the clock and Villain models, in which three phases emerge. There exists a sheet phase analogous to that found in quantum synthetic dimension models between the high-temperature disordered phase and the low-temperature ferromagnetic phase. Furthermore, we also employ machine learning to uncover nontrivial features of the phase diagram using the learning by confusion approach, which is able to discern several successive phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Identifying synoptic controls on boundary layer thermodynamic and cloud properties in a regional forecast model

Although most of our understanding of boundary layer cloudiness is based on idealized, subtropical, barotropic marine environments, boundary layer clouds exist across a range of conditions. In this study, we use the Naval Research Laboratory's Coupled Ocean/Atmosphere Mesoscale Prediction System (COAMPS) and an automated cold-front-relative analysis framework to explore the boundary layer structure associated with low clouds across a transect through the cold front of a midlatitude synoptic cyclone. The model credibly captures boundary layer structure in line with conceptual models of midlatitude cyclones and ground-based observations at Graciosa Island in the Azores. The warm sector is conditionally unstable, with clouds that are too shallow and with too little liquid water, compared to cloud property retrievals from satellite and surface-based instruments. The cold-frontal region exhibits convection associated with weak stability and ascent. Northwest of the cold front, the boundary layer is well mixed, deeper, and capped by a strong inversion maintained by large-scale subsidence. Simulated clouds in frontal and post-frontal regions are mostly too thick, with too much liquid water and too little cloud base drizzle. The post-frontal clouds are associated with grid-scale updrafts, which appear to be the model's attempt to represent mesoscale organization of cellular convection typically observed in the cold sector of midlatitude cyclones. The deep, well-mixed post-frontal boundary layers and cloudiness are maintained by strong surface fluxes, as in cold air outbreaks. Our analysis framework serves as a unique approach to model verification, and our results offer insights into differences in boundary layer cloud behavior between subtropical and synoptic cold-sector regimes.

Eissner, Jordan M. [Univ. of Kansas, Lawrence, KS ↗
DOE OSTI2024

Sensitivity of thermodynamic profiles retrieved from ground-based microwave and infrared observations to additional input data from active remote sensing instruments and numerical weather prediction models

Accurate and continuous estimates of the thermodynamic structure of the lower atmosphere are highly beneficial to meteorological process understanding and its applications, such as weather forecasting. In this study, the Tropospheric Remotely Observed Profiling via Optimal Estimation (TROPoe) physical retrieval is used to retrieve temperature and humidity profiles from various combinations of input data collected by passive and active remote sensing instruments, in situ surface platforms, and numerical weather prediction models. Among the employed instruments are microwave radiometers (MWRs), infrared spectrometers (IRSs), radio acoustic sounding systems (RASSs), ceilometers, and surface sensors. TROPoe uses brightness temperatures and/or radiances from MWRs and IRSs, as well as other observational inputs (virtual temperature from the RASS, cloud-base height from the ceilometer, pressure, temperature, and humidity from the surface sensors) in a physical iterative retrieval approach. This starts from a climatologically reasonable profile of temperature and water vapor, with the radiative transfer model iteratively adjusting the assumed temperature and humidity profiles until the derived brightness temperatures and radiances match those observed by the MWR and/or IRS instruments within a specified uncertainty, as well as within the uncertainties of the other observations, if used as input. In this study, due to the uniqueness of the dataset that includes all the above-mentioned sensors, TROPoe is tested with different observational input combinations, some of which also include information higher than 4 km above ground level (a.g.l.) from the operational Rapid Refresh numerical weather prediction model. These temperature and humidity retrievals are assessed against independent collocated radiosonde profiles under non-cloudy conditions to assess the sensitivity of the TROPoe retrievals to different input combinations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Multi-Scale Modeling Framework for Mercury Biogeochemistry

Multi-Scale modeling of mercury (Hg) geochemical speciation and reactions has been performed by integrating atomistic quantum chemical calculations with continuum scale speciation models. Major progress has been made in the improvement of quantum chemical models to calculate critical thermodynamic data for Hg complexes in aquatic environments. Rapid and reliable quantum chemical approaches have been developed for calculating acid dissociation constants (pK a ) and stability constants (log K), with calculated mean unsigned errors of 0.5 and 1.5 log units, respectively for ligand molecules and Hg complexes. At the continuum scale, systematic analysis of uncertainty propagation in mercury (Hg) speciation modeling has been conducted and was used to identify environmental conditions under which thermodynamic constant uncertainties are significant and recommended to be accounted for. The integrated framework for multi-scale modeling of mercury geochemistry is open to the research community through the web-based multiscale modeling aqueous speciation resource, AQUA-MER. The improved quantum chemical approaches for thermodynamic constant calculations are accessible through AQUA-MER and can be used to provide the missing constants in the continuum scale speciation calculations. In addition to low molecular mass Hg complex speciation, modeling natural aquatic environments also involve the transport of high molecular weight dissolved organic matter (DOM) in reactive flows simultaneously with equilibrium and kinetic reactions. To this end, atomistic MD simulations were performed to capture the details of aggregation, mechanisms and distribution of functional groups in DOM at the molecular level. The elemental composition and calculated bulk properties of the DOM models are in close agreement with experimental measurements. A travel-time based reactive transport model in the hyporheic zone of stream corridors was established for the multicomponent Hg-DOM-S system and implemented through PFLOTRAN.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

One System, Many Models: Designing a Surrogate Model for Sulfur Thermal Energy Storage: Preprint

Industrial process heating (IPH) relies primarily on thermal energy generated by fossil fuel combustion to produce, treat, and alter manufactured goods. Thermal energy storage (TES) helps reduce the carbon footprint of IPH systems by facilitating the utilization of renewable and waste heat sources. A promising new TES technology uses elemental sulfur as the heat-storage medium. The design of sulfur TES systems can be evaluated with the aid of computational fluid dynamics (CFD). However, the computational cost of such CFD efforts is prohibitive to comprehensive optimizations over design parameters. To reduce this computational cost, machine learning (ML) models can be developed to act as surrogates for CFD. In this paper, we describe the process of building and evaluating surrogate ML models for facilitating optimization of sulfur TES systems for IPH. To enforce the thermodynamic relationship between the two modeled quantities, we develop a hybrid model for sulfur temperature using both direct predictions of temperature and calculations of temperature from predictions of the heat transfer coefficient. The hybrid model enforces this constraint at the expense of the slightly reduced accuracy compared to two disjoint models. The overall high accuracy observed in our model evaluation demonstrates the usefulness of such surrogate modeling for studying TES systems. This work contributes to the field of TES surrogate modeling by offering a novel accurate hybrid approach to predicting simultaneously the heat transfer coefficient and temperature of the heat storage medium.

computational fluid dynamics↗
DOE OSTI2024

Non-Electricity Based Renewable Fuels: Theory and Computation for Solar Thermochemical Hydrogen

Dominated by photovoltaics and wind, current renewable energy sources generate mostly electricity, but 80% of the global final energy consumption occurs in form of fuels. Therefore, direct solar fuel generation would be a major breakthrough for the energy transition. Solar thermochemical hydrogen (STCH) is one of the very few potential routes towards scalable renewable fuels, but currently suffers from lack of an oxide working material that could optimally perform energy conversion within the thermodynamic boundary conditions. Theory and computation can contribute in two distinct ways, through materials search and discovery, but also by providing detailed mechanistic models for specific systems so to advance our understanding of possible design strategies. To enable high-throughput materials screening, we developed a defect graph neural network (dGNN) machine learning approach,[1] which accelerates the prediction of defect formation energies by replacing the tedious density functional theory (DFT) supercell calculations for all possible defect sites. This approach enables high-throughput database screening of oxides, which was integrated with thermodynamic modeling to extract the reduction entropies as additional selection criterion for STCH. Once potential candidate materials are identified, detailed models can guide materials design by predicting performance characteristics. One challenge is to quantitatively predict thermochemical equilibria at high concentrations when the redox active defects start to interact with each other, thereby impeding the formation of additional defects. Introducing a model for the free energy of defect interaction, parametrized on the basis of DFT data, we simulated the complete STCH redox cycle for (Sr,Ce)MnO3 alloys, achieving near-quantitative agreement with experimental data.[2] The analysis of these simulations reveals how defect interactions diminish the reduction entropy and H2 yield, suggesting to include these interactions in design considerations. Finally, we revisit the popular van't Hoff method for analyzing reduction enthalpies and entropies. This method is not ideal, as it involves a temperature-dependent convolution of gas-phase and solid-state entropies, causing uncertainties in the same order of magnitude as the physical quantities of interest. To avoid this problem, we suggest a simple alternative approach which can be applied to experimental and simulated data alike.

first-principles calculations↗