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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Modeling household-level party composition behavior for multiparty activities: a random parameter nested logit modeling approach

This study presents findings of a household-level party composition model for multiparty activities. It exploits data from a comprehensive Household Travel Survey conducted by Chicago Metropolitan Agency of Planning. The study estimates a random parameter nested logit model to capture households’ unobserved preference heterogeneity and non-proportional substitution patterns in terms of activity party composition for multiparty activities. A wide variety of household demographics, activity attributes and residential neighborhood characteristics are examined in this paper. The magnitude of the impacts of the determinants are tested in this study by analyzing the elasticity of the variables, which suggests that household demographics and attributes of the multiparty activities have significant effects on the household-level activity party composition. Residential neighborhood characteristics, although somewhat less impactful, still play a meaningful role. This model will be implemented within the POLARIS transportation systems simulator to improve the activity generation modeling workflow, and the prediction accuracy of various activity-travel components.

activity party composition↗
DOE OSTI2019

A bi-fidelity method for the multiscale Boltzmann equation with random parameters

In this paper, we study the multiscale Boltzmann equation with multi-dimensional random parameters by a bi-fidelity stochastic collocation (SC) method developed in [52], [70], [71]. By choosing the compressible Euler system as the low-fidelity model, we adapt the bi-fidelity SC method to combine computational efficiency of the low-fidelity model with high accuracy of the high-fidelity (Boltzmann) model. With only a small number of high-fidelity asymptotic-preserving solver runs for the Boltzmann equation, the bi-fidelity approximation can capture well the macroscopic quantities of the solution to the Boltzmann equation in the random space. Additionally, a priori estimate on the accuracy between the high- and bi-fidelity solutions together with a convergence analysis is established. Finally, we present extensive numerical experiments to verify the efficiency and accuracy of our proposed method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Holevo information and ensemble theory of gravity

Holevo information is an upper bound for the accessible classical information of an ensemble of quantum states. In this work, we use Holevo information to investigate the ensemble theory interpretation of quantum gravity. We study the Holevo information in random tensor network states, where the random parameters are the random tensors at each vertex. Based on the results in random tensor network models, we propose a conjecture on the holographic bulk formula of the Holevo information in the gravity case. As concrete examples of holographic systems, we compute the Holevo information in the ensemble of thermal states and thermo-field double states in the Sachdev-Ye-Kitaev model. The results are consistent with our conjecture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Factors influencing mode choice of adults with travel-limiting disability

Introduction: Despite the plethora of research devoted to analyzing the impact of disability on travel behavior, not enough studies have investigated the varying impact of social and environmental factors on the mode choice of people with disabilities that restrict their ability to use transportation modes efficiently. This research gap can be addressed by investigating the factors influencing the mode choice behavior of people with travel-limiting disabilities, which can inform the development of accessible and sustainable transportation systems. Additionally, such studies can provide insights into the social and economic barriers faced by this population group, which can help policymakers to promote social inclusion and equity. Method: This study utilized a Random Parameters Logit model to identify the individual, trip, and environmental factors that influence mode selection among people with travel-limiting disabilities. Here, using the 2017 National Household Travel Survey data for New York State, which included information on respondents with travel-limiting disabilities, the analysis focused on a sample of 8,016 people. In addition, climate data from the National Oceanic and Atmospheric Administration were integrated as additional explanatory variables in the modeling process. Results: The results revealed that people with disabilities may be inclined to travel longer distances walking in the absence of suitable accommodation facilities for other transportation modes. Furthermore, people were less inclined to walk during summer and winter, indicating a need to consider weather conditions as a significant determinant of mode choice. Moreover, low-income people with disabilities were more likely to rely on public transport or walking. Conclusion: Based on this study’s findings, transportation agencies could design infrastructure and plan for future expansions that is more inclusive and accessible, thus catering to the mobility needs of people with travel-limiting disabilities.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Exploring microscopic driving volatility in naturalistic driving environment prior to involvement in safety critical events—Concept of event-based driving volatility

The sequence of instantaneous driving decisions and its variations, known as driving volatility, prior to involvement in safety critical events can be a leading indicator of safety. Here, this study focuses on the component of “driving volatility matrix” related to specific normal and safety-critical events, named “event-based volatility.” The research issue is characterizing volatility in instantaneous driving decisions in the longitudinal and lateral directions, and how it varies across drivers involved in normal driving, crash, and/or near-crash events. To explore the issue, a rigorous quasi-experimental study design is adopted to help compare driving behaviors in normal vs unsafe outcomes. Using a unique real-world naturalistic driving database from the 2nd Strategic Highway Research Program (SHRP), a test set of 9593 driving events featuring 2.2 million temporal samples of real-world driving are analyzed. This study features a plethora of kinematic sensors, video, and radar spatiotemporal data about vehicle movement and therefore offers the opportunity to initiate such exploration. By using information related to longitudinal and lateral accelerations and vehicular jerk, 24 different aggregate and segmented measures of driving volatility are proposed that captures variations in extreme instantaneous driving decisions. In doing so, careful attention is given to the issue of intentional vs. unintentional volatility. The volatility indices, as leading indicators of near-crash and crash events, are then linked with safety critical events, crash propensity, and other event specific explanatory variables. Owing to the presence of unobserved heterogeneity and omitted variable bias, fixed- and random-parameter discrete choice models are developed that relate crash propensity to unintentional driving volatility and other factors. Statistically significant evidence is found that driver volatilities in near-crash and crash events are significantly greater than volatility in normal driving events. After controlling for traffic, roadway, and unobserved factors, the results suggest that greater intentional volatility increases the likelihood of both crash and near-crash events. A one-unit increase in intentional volatility is associated with positive vehicular jerk in longitudinal direction increases the chance of crash and near-crash outcome by 15.79 and 12.52 percentage points, respectively. Importantly, intentional volatility in positive vehicular jerk in lateral direction has more negative consequences than intentional volatility in positive vehicular jerk in longitudinal direction. Compared to acceleration/deceleration, vehicular jerk can better characterize the volatility in microscopic instantaneous driving decisions prior to involvement in safety critical events. Finally, the magnitudes of correlations exhibit significant heterogeneity, and that accounting for the heterogeneous effects in the modeling framework can provide more reliable and accurate results. The study demonstrates the value of quasi-experimental study design and big data analytics for understanding extreme driving behaviors in safe vs. unsafe driving outcomes.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Deep material network via a quilting strategy: visualization for explainability and recursive training for improved accuracy

Recent developments integrating micromechanics and neural networks offer promising paths for rapid predictions of the response of heterogeneous materials with similar accuracy as direct numerical simulations. The deep material network is one such approaches, featuring a multi-layer network and micromechanics building blocks trained on anisotropic linear elastic properties. Once trained, the network acts as a reduced-order model, which can extrapolate the material’s behavior to more general constitutive laws, including nonlinear behaviors, without the need to be retrained. However, current training methods initialize network parameters randomly, incurring inevitable training and calibration errors. Here, we introduce a way to visualize the network parameters as an analogous unit cell and use this visualization to “quilt” patches of shallower networks to initialize deeper networks for a recursive training strategy. The result is an improvement in the accuracy and calibration performance of the network and an intuitive visual representation of the network for better explainability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Global Sensitivity Analysis Using the Ultra‐Low Resolution Energy Exascale Earth System Model

Abstract For decades, Arctic temperatures have increased twice as fast as average global temperatures. As a first step toward quantifying parametric uncertainty in Arctic climate, we performed a variance‐based global sensitivity analysis (GSA) using a fully coupled, ultra‐low resolution (ULR) configuration of version 1 of the U.S. Department of Energy's Energy Exascale Earth System Model (E3SMv1). Specifically, we quantified the sensitivity of six quantities of interests (QOIs), which characterize changes in Arctic climate over a 75 year period, to uncertainties in nine model parameters spanning the sea ice, atmosphere, and ocean components of E3SMv1. Sensitivity indices for each QOI were computed with a Gaussian process emulator using 139 random realizations of the random parameters and fixed preindustrial forcing. Uncertainties in the atmospheric parameters in the Cloud Layers Unified by Binormals (CLUBB) scheme were found to have the most impact on sea ice status and the larger Arctic climate. Our results demonstrate the importance of conducting sensitivity analyses with fully coupled climate models. The ULR configuration makes such studies computationally feasible today due to its low computational cost. When advances in computational power and modeling algorithms enable the tractable use of higher‐resolution models, our results will provide a baseline that can quantify the impact of model resolution on the accuracy of sensitivity indices. Moreover, the confidence intervals provided by our study, which we used to quantify the impact of the number of model evaluations on the accuracy of sensitivity estimates, have the potential to inform the computational resources needed for future sensitivity studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Global Sensitivity Analysis of a Reactive Transport Model for Mineral Scale Formation During Hydraulic Fracturing

Injection of water-based hydraulic fracturing fluid (HFF) into tight shale gas/oil formations can increase formation permeability and enhance production rates, but this process frequently causes mineral scale formation that can occlude pore space and hinder flow. To identify the most important factors that control the formation of mineral scales, we applied a novel global sensitivity analysis method—distance-based generalized sensitivity analysis (DGSA)—to a reactive transport model (RTM) that was previously built and calibrated to simulate precipitation of barite [BaSO4] and iron (hydr)oxide [Fe(OH) 3 ] in shale matrices and on fracture surfaces. Reactive transport simulations were run with model parameters randomly sampled based on assigned uncertainties. Modeling results for barite and Fe(OH)3 formation were clustered using machine-learning algorithms. A list of ranked critical input parameters was obtained after statistical quantification of cumulative distribution functions of input parameters. We found that barite formation is most sensitive to the rate of sulfate ion generation, which is determined by the pyrite dissolution rate coefficient and oxidant availability. In addition, barite formation is sensitive to the initial amounts of barite in HFF and shale, followed by barite thermodynamics/kinetics. For Fe(OH) 3 formation, the ranked factors are Fe(OH)3 precipitation rate coefficients, initial HFF pH, initial Fe(OH) 3 amount in HFF, and oxidant availability. Overall, our results provide insights into managing mineral scale formation during hydraulic fracturing to enhance production. Meanwhile, this study serves as an example of global sensitivity analysis of RTMs using the efficient, straightforward, and open-source DGSA method.

58 GEOSCIENCES↗
DOE OSTI2024

Quantum chaos on edge

Recently, the physics of many-body quantum chaotic systems close to their ground states has come under intensified scrutiny. Such studies are motivated by the emergence of model systems exhibiting chaotic fluctuations throughout the entire spectrum [the Sachdev-Ye-Kitaev (SYK) model being a renowned representative] as well as by the physics of holographic principles, which likewise unfold close to ground states. Interpreting the edge of the spectrum as a quantum critical point, here we combine a wide range of analytical and numerical methods to the identification and comprehensive description of two different universality classes: the near edge physics of “sparse” and the near edge of “dense” chaotic systems. The distinction lies in the ratio between the number of a system's random parameters and its Hilbert space dimension, which is exponentially small or algebraically small in the sparse and dense case, respectively. Notable representatives of the two classes are generic chaotic many-body models (sparse) and invariant random matrix ensembles or chaotic gravitational systems (dense). While the two families share identical spectral correlations at energy scales comparable to the level spacing, the density of states and its fluctuations near the edge are different. Considering the SYK model as a representative of the sparse class, we apply a combination of field theory and exact diagonalization to a detailed discussion of its edge spectrum. Conversely, Jackiw-Teitelboim gravity is our reference model for the dense class, where an analysis of the gravitational path integral and random matrix theory reveal universal differences to the sparse class, whose implications for the construction of holographic principles we discuss. Published by the American Physical Society 2024

Altland, Alexander (ORCID:0000000229914805)↗
DOE OSTI2022

The influence of random packed column parameters on the liquid holdup and interfacial area

Abstract Carbon dioxide capture via solvent absorption in packed columns has emerged as a potential technology to mitigate coal‐fired power plant CO 2 emissions. Parameters, including packing types, solvent properties, and operating conditions, could potentially affect the packed column CO 2 capture efficiency. To understand the importance of those parameters and help packed column optimization, a design of experiments (DoEs) method was proposed to generate input parameter matrix. Combined with multiphase computational fluid dynamics (CFD), the random packed column parameter influence on the liquid holdup and interfacial area can be efficiently investigated. Surrogate‐based sensitivity analysis shows that the solvent flow rate and contact angle are key factors dictating liquid holdup and interfacial area. On the other hand, solvent viscosity has a marginal impact on the interfacial area. The sensitivity scores were calculated for each input parameter to guide the selection of dimensionless numbers for the liquid holdup and interfacial area correlation development.

42 ENGINEERING↗
DOE OSTI2025

S AP F LOWER : an automated tool for sap flow data preprocessing, gap-filling, and analysis using deep learning

Sap flow, a critical process in plant water use and ecosystem water cycles, is often measured using thermal dissipation probes (TDP) due to their ease of installation and continuous data collection. However, sap flow data frequently include noise, outliers, and gaps, creating challenges for analysis and requiring substantial manual processing. We developed S AP F LOWER , a tool that automates data preprocessing, model training, gap-filling, sapwood area scaling and modeling, and water use analysis. It integrates autocleaning, machine learning and deep learning models (e.g. random forest, Gaussian process regression, long short-term memory (LSTM), bidirectional LSTM (BiLSTM)), and efficient workflows to process sap flow data. S AP F LOWER can remove over 90% of noisy data while preserving legitimate variations and achieve high accuracy in gap-filling based on user-determined parameters. Random forest, LSTM, and BiLSTM models reduced root mean square error to 10% or less for long-term gaps. Model training and prediction can be performed efficiently within seconds. S AP F LOWER significantly enhances the efficiency and accessibility of TDP data analysis by automating complex tasks, enabling researchers without programming expertise to employ advanced techniques. Future improvements will focus on species-specific corrections for TDP and support for additional measurement methods. S AP F LOWER is openly available on GitHub (https://github.com/JiaxinWang123/SapFlower) and Zenodo (doi: 10.5281/zenodo.13665919).

ecosystem water balance↗
DOE OSTI2022

GenMod: A generative modeling approach for spectral representation of PDEs with random inputs

Here, we propose a method for quantifying uncertainty in high-dimensional PDE systems with random parameters, where the number of solution evaluations is small. Parametric PDE solutions are often approximated using a spectral decomposition based on polynomial chaos expansions. For the class of systems we consider (i.e., high dimensional with limited solution evaluations) the coefficients are given by an underdetermined linear system in a regression formulation. This implies additional assumptions, such as sparsity of the coefficient vector, are needed to approximate the solution. Here, we present an approach where we assume the coefficients are close to the range of a generative model that maps from a low to a high dimensional space of coefficients. Our approach is inspired be recent work examining how generative models can be used for compressed sensing in systems with random Gaussian measurement matrices. Using results from PDE theory on coefficient decay rates, we construct an explicit generative model that predicts the polynomial chaos coefficient magnitudes. The algorithm we developed to find the coefficients, which we call GenMod, is composed of two main steps. First, we predict the coefficient signs using Orthogonal Matching Pursuit. Then, we assume the coefficients are within a sparse deviation from the range of a sign-adjusted generative model. This allows us to find the coefficients by solving a nonconvex optimization problem, over the input space of the generative model and the space of sparse vectors. We obtain theoretical recovery results for a Lipschitz continuous generative model and for a more specific generative model, based on coefficient decay rate bounds. We examine three high-dimensional problems and show that, for all three examples, the generative model approach outperforms sparsity promoting methods at small sample sizes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

An Empirical Quantile Estimation Approach for Chance-Constrained Nonlinear Optimization Problems

We investigate an empirical quantile estimation approach to solve chance-constrained nonlinear optimization problems. Our approach is based on the reformulation of the chance constraint as an equivalent quantile constraint to provide stronger signals on the gradient. In this approach, the value of the quantile function is estimated empirically from samples drawn from the random parameters, and the gradient of the quantile function is estimated via a finite-difference approximation on top of the quantile-function-value estimation. We establish a convergence theory of this approach within the framework of an augmented Lagrangian method for solving general nonlinear constrained optimization problems. The foundation of the convergence analysis is a concentration property of the empirical quantile process, and the analysis is divided based on whether or not the quantile function is differentiable. In contrast to the sampling-and-smoothing approach used in the literature, the method developed in this paper does not involve any smoothing function and hence the quantile-function gradient approximation is easier to implement and there are less accuracy-control parameters to tune. Furthermore, we demonstrate the effectiveness of this approach and compare it with a smoothing method for the quantile-gradient estimation. Numerical investigation shows that the two approaches are competitive for certain problem instances.

Applied Probability↗
DOE OSTI2019

Validation on Aggregate Flexibility from Residential Air Conditioning Systems for Building-to-Grid Integration

To facilitate the integration of buildings to the power grid, battery-equivalent models have been proposed to characterize and quantify aggregate flexibility from building loads. An analytical method has been proposed to construct such a flexibility model for thermostatically controlled loads. Since this analytical method is derived from a simplified representation of building thermal dynamics, it is necessary to evaluate the resulting flexibility model in a more realistic context. This paper focuses on the validation of this analytical method for estimating aggregate flexibility from residential air conditioning (ACs) systems. A high-fidelity model is first developed to mimic thermal behaviors of a residential AC system through a co-simulation between Modelica and EnergyPlus. A population of virtual residential AC systems is then generated by randomizing parameters of the high-fidelity model. Finally, an aggregate flexibility model is constructed for the residential AC population using the analytical method and validated using results from simulation of the high-fidelity model. It is found that the flexibility estimated using the analytical method is with reasonable accuracy, but can be improved by explicitly incorporating heat gains into the method.

Huang, Sen↗
DOE OSTI2023

Active Site Engineering via Optimizing the Heterogeneous Support Structure for Single-Atom Catalysis

Supported single-atom catalysts show a large range of activities and selectivities that depend on the local environment of the catalytic sites. Here a theory-based optimization strategy is presented that is based on a density functional theory determination of the transition states and intermediates for a low-dimensional coordinate representation of the heterogeneity of the active sites. The approach is applied to a vanadium catalyst on an amorphous SiO 2 support that involves a large kinetic network described using a full chemistry model. Without assuming a priori scaling relations or mechanism reduction, the optimal state of heterogeneity is found to lie at atomic configurations where the activation energies for two distinct key chemical processes are equal. It is found a posteriori that the behavior of the system is consistent with linear free energy scaling relations in the randomness parameters. The energetic span theory proves quite useful in reducing the full chemistry model to a small number of key reactions. The use of a nonlinear optimization algorithm in combination with energetic span theory provides significant simplification in treating disordered systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Automated Construction of Artificial Lattice Structures with Designer Electronic States

Manipulating matter with a scanning tunneling microscope (STM) enables the creation of atomically defined artificial structures that host designer quantum states. However, the time-consuming nature of the manipulation process, coupled with the sensitivity of the STM tip, constrains the exploration of diverse configurations and limits the size of the designed features. In this study, we present a reinforcement learning (RL)-based framework for creating artificial structures by spatially manipulating carbon monoxide (CO) molecules on a copper substrate by using the STM tip. The automated workflow combines molecule detection and manipulation, employing deep-learning-based object detection to locate CO molecules and linear assignment algorithms to allocate these molecules to designated target sites. We initially perform molecule maneuvering based on randomized parameter sampling for sample bias, tunneling current set point, and manipulation speed. This data set is then structured into an action trajectory used to train an RL agent. The model is subsequently deployed on the STM for real-time fine-tuning of the manipulation parameters during structure construction. Our approach incorporates path-planning protocols coupled with active drift compensation to enable atomically precise fabrication of structures with significantly reduced human input while realizing larger-scale artificial lattices with the desired electronic properties. Furthermore, using our approach, we demonstrate the automated construction of an extended artificial graphene lattice and confirm the existence of a characteristic Dirac point in its electronic structure. Further challenges regarding the RL-based structural assembly scalability are discussed.

Algorithms↗
DOE OSTI2021

Noise-induced barren plateaus in variational quantum algorithms

Abstract Variational Quantum Algorithms (VQAs) may be a path to quantum advantage on Noisy Intermediate-Scale Quantum (NISQ) computers. A natural question is whether noise on NISQ devices places fundamental limitations on VQA performance. We rigorously prove a serious limitation for noisy VQAs, in that the noise causes the training landscape to have a barren plateau (i.e., vanishing gradient). Specifically, for the local Pauli noise considered, we prove that the gradient vanishes exponentially in the number of qubits n if the depth of the ansatz grows linearly with n . These noise-induced barren plateaus (NIBPs) are conceptually different from noise-free barren plateaus, which are linked to random parameter initialization. Our result is formulated for a generic ansatz that includes as special cases the Quantum Alternating Operator Ansatz and the Unitary Coupled Cluster Ansatz, among others. For the former, our numerical heuristics demonstrate the NIBP phenomenon for a realistic hardware noise model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗