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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Multi-scale dynamic modeling and validation of radial flow fixed bed contactors for post-combustion CO 2 capture using bench scale and pilot plant data

Here, in this work, a multi-scale model of a radial flow fixed bed contactor packed with a carbon sorbent is developed and validated with laboratory-scale and pilot plant scale dynamic data. For the lab scale system, the model results were compared with low, medium and high gas and sweep flowrates, yielding root mean square error (RMSE) of 0.80, 0.63, 0.96 CO 2 mol%, respectively, for the outlet CO 2 concentration profile considering the entire A-D cycle. For the bed outer temperature profile, maximum RMSE was found to be 5.5 °C considering all flowrates and entire A-D cycles. An experimental campaign was developed and applied to a pilot plant at Technology Center Mongstad (TCM), Norway. Approaches were developed for pre-processing of data including consideration of the effect of gas mixing, measurement delay, and determination of cyclic steady-state conditions. Considering profiles during A-D cycles for all test runs, it was found that the maximum RMSE for pressure drop, temperature for the outer section of the bed, temperature for the middle section of the bed, and outlet CO 2 concentration profile remained less than 1.5 mbar, 3.5 °C, 2.8 °C, and 1.3 CO 2 mol%, respectively. The validated model was used to perform sensitivity studies on several key design operating variables for the adsorption-desorption cycle. It was found that the flow rate and concentration of flue gas have dominant nonlinear effects on the breakthrough time while the desorption time was strongly affected by the sweep gas flowrate for the specific sorbent being evaluated in this study.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Variational multiscale reinforcement learning for discovering reduced order closure models of nonlinear spatiotemporal transport systems

Abstract A central challenge in the computational modeling and simulation of a multitude of science applications is to achieve robust and accurate closures for their coarse-grained representations due to underlying highly nonlinear multiscale interactions. These closure models are common in many nonlinear spatiotemporal systems to account for losses due to reduced order representations, including many transport phenomena in fluids. Previous data-driven closure modeling efforts have mostly focused on supervised learning approaches using high fidelity simulation data. On the other hand, reinforcement learning (RL) is a powerful yet relatively uncharted method in spatiotemporally extended systems. In this study, we put forth a modular dynamic closure modeling and discovery framework to stabilize the Galerkin projection based reduced order models that may arise in many nonlinear spatiotemporal dynamical systems with quadratic nonlinearity. However, a key element in creating a robust RL agent is to introduce a feasible reward function, which can be constituted of any difference metrics between the RL model and high fidelity simulation data. First, we introduce a multi-modal RL to discover mode-dependant closure policies that utilize the high fidelity data in rewarding our RL agent. We then formulate a variational multiscale RL (VMRL) approach to discover closure models without requiring access to the high fidelity data in designing the reward function. Specifically, our chief innovation is to leverage variational multiscale formalism to quantify the difference between modal interactions in Galerkin systems. Our results in simulating the viscous Burgers equation indicate that the proposed VMRL method leads to robust and accurate closure parameterizations, and it may potentially be used to discover scale-aware closure models for complex dynamical systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Data-driven discovery of dynamics from time-resolved coherent scattering

Coherent X-ray scattering (CXS) techniques are capable of interrogating dynamics of nano- to mesoscale materials systems at time scales spanning several orders of magnitude. However, obtaining accurate theoretical descriptions of complex dynamics is often limited by one or more factors—the ability to visualize dynamics in real space, computational cost of high-fidelity simulations, and effectiveness of approximate or phenomenological models. In this work, we develop a data-driven framework to uncover mechanistic models of dynamics directly from time-resolved CXS measurements without solving the phase reconstruction problem for the entire time series of diffraction patterns. Our approach uses neural differential equations to parameterize unknown real-space dynamics and implements a computational scattering forward model to relate real-space predictions to reciprocal-space observations. This method is shown to recover the dynamics of several computational model systems under various simulated conditions of measurement resolution and noise. Moreover, the trained model enables estimation of long-term dynamics well beyond the maximum observation time, which can be used to inform and refine experimental parameters in practice. Finally, we demonstrate an experimental proof-of-concept by applying our framework to recover the probe trajectory from a ptychographic scan. Our proposed framework bridges the wide existing gap between approximate models and complex data.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Experimental test of model predictive control in a variable air volume system

Model predictive control (MPC) has been widely studied as a promising approach for improving energy efficiency and operational flexibility in buildings, yet its real-world performance for commercial variable air volume (VAV) systems remains insufficiently characterized. In particular, the impacts of model mismatch on control robustness, real-time computational burden, and device-level operation are rarely evaluated using long-term field data. Here, this study presents a comprehensive experimental evaluation of MPC applied to a full-scale VAV system in Oak Ridge National Laboratory’s Flexible Research Platform-2 building with constant cooling/heating temperature setpoints and no occupancy. The study offers three key advantages over existing work: (1) it uses a representative building in a full-scale experimental test, capturing realistic system dynamics and complexity; (2) it evaluates a relatively sophisticated MPC formulation using two different optimization solvers (Gurobi and PSO), fully accounting for computational complexity and methodological diversity; and (3) it systematically assesses potential negative impacts on various building devices, benchmark against a well-established baseline, ASHRAE Guideline 36 (G36). To isolate zone- and air-handling-unit–level supervisory control effects, the supply fan was operated with a fixed static pressure setpoint under all strategies, and the trim-and-response static pressure reset in G36 was not enabled. Results show that MPC maintained thermal comfort while improving energy efficiency. Abrupt solar radiation variations degraded performance. Computation times ranged from ∼1 s (Gurobi) to ∼ 70 s (PSO). Compared with G36, MPC achieves 33% energy savings and reduces median reheat coil output by approximately a factor of 5–10 for a representative cooling day under matched weather conditions. However, it increases the maximum discomfort deviation from 0.5 to 1°C and results in a 32% increase in staging frequency. In addition, PSO-based MPC introduced damper oscillations, also affecting actuator longevity.

ASHRAE guideline 36↗
DOE OSTI2024

2023 Reftek Wrangler Digitizer Type Approval Evaluation

Sandia National Laboratories has tested and evaluated the Reftek Wrangler digitizer. The Wrangler digitizers are intended to record sensor output for seismic and infrasound monitoring applications. The purpose of this digitizer evaluation is to measure the performance characteristics in such areas as power consumption, input impedance, sensitivity, full scale, self-noise, dynamic range, system noise, response, passband, and timing. The Wrangler digitizers are being evaluated for potential use in the International Monitoring System (IMS) and On-site Inspection (OSI) components of Comprehensive Nuclear-Test-Ban Treaty (CTBT).

58 GEOSCIENCES↗
DOE OSTI2024

Simulation of the Multi-Wake Evolution of Two Sandia National Labs/National Rotor Testbed Turbines Operating in a Tandem Layout

The future of wind power systems deployment is in the form of wind farms comprised of scores of such large turbines, most likely at offshore locations. Individual turbines have grown in span from a few tens of meters to today’s large turbines with rotor diameters that dwarf even the largest commercial aircraft. These massive dynamical systems present unique challenges at scales unparalleled in prior applications of wind science research. Fundamental to this effort is the understanding of the wind turbine wake and its evolution. Furthermore, the optimization of the entire wind farm depends on the evolution of the wakes of different turbines and their interactions within the wind farm. In this article, we use the capabilities of the Common ODE Framework (CODEF) model for the analysis of the effects of wake–rotor and wake-to-wake interactions between two turbines situated in a tandem layout fully and partially aligned with the incoming wind. These experiments were conducted in the context of a research project supported by the National Rotor Testbed (NRT) program of Sandia National Labs (SNL). Results are presented for a layout which emulates the turbine interspace and relative turbine emplacement found at SNL’s Scaled Wind Technologies Facility (SWiFT), located in Lubbock, Texas. The evolution of the twin-wake interaction generates a very rich series of secondary transitions in the vortex structure of the combined wake. These ultimately affect the wake’s axial velocity patterns, altering the position, number, intensity, and shape of localized velocity-deficit zones in the wake’s cross-section. This complex distribution of axial velocity patterns has the capacity to substantially affect the power output, peak loads, fatigue damage, and aeroelastic stability of turbines located in subsequent rows downstream on the farm.

Baruah, Apurva (ORCID:0000000252354068)↗
NASA NTRS1990

Potential vorticity index

Using standard data analysis techniques, researchers explore the links between disturbance growth and quasi-geostrophic potential vorticity (PV) gradients; appearance and disappearance of cutoff lows and blocking highs and their relation to a zonal index (properly defined in terms of PV); and teleconnections between different flow patterns and their relation to the zonal index. It was found that the PV index and the eddy index correlate better than a zonal index (defined by zonal wind) and the eddy index. In the frequency domain there are three frequencies (.03, .07 and .17 cpd (cycle per day) corresponding to periods of 33, 14 and 6 days) at which PV index and the eddy index exhibit local maxima. The high correlation found at periods of 33 days is mainly due to eddy activity at high latitudes while the local correlation maxima found at the shorter periods are mainly due mid-latitude eddy activity. The correlation between the PV index and the geopotential height anomaly at 500 mb, at each grid point in the Northern Hemisphere, shows the existence of most of the teleconnection patterns summarized by Wallace and Gutzler (1981): the North Atlantic Oscillation, the North Pacific Oscillation, and the Pacific/North American patterns. Results show that the Isentropic Potential Vorticity (IPV) analysis can be a very useful and powerful tool when used to understand the dynamics of several large scale atmospheric systems. Although the data are limited to only one winter, and it is difficult to assess the statistical significance of the correlation coefficients presented here, the results are encouraging from physical viewpoint.

Barcilon, Albert↗
NASA NTRS1994

Adiabatic invariants in stellar dynamics. 1: Basic concepts

The adiabatic criterion, widely used in astronomical dynamics, is based on the harmonic oscillator. It asserts that the change in action under a slowly varying perturbation is exponentially small. Recent mathematical results that precisely define the conditions for invariance show that this model does not apply in general. In particular, a slowly varying perturbation may cause significant evolution stellar dynamical systems even if its time scale is longer than any internal orbital time scale. This additional 'heating' may have serious implications for the evolution of star clusters and dwarf galaxies which are subject to long-term environmental forces. The mathematical developments leading to these results are reviewed, and the conditions for applicability to and further implications for stellar systems are discussed. Companion papers present a computational method for a general time-dependent disturbance and detailed example.

Weinberg, Martin D.↗
NASA NTRS1997

Parallel Multiscale Algorithms for Astrophysical Fluid Dynamics Simulations

Our goal is to develop software libraries and applications for astrophysical fluid dynamics simulations in multidimensions that will enable us to resolve the large spatial and temporal variations that inevitably arise due to gravity, fronts and microphysical phenomena. The software must run efficiently on parallel computers and be general enough to allow the incorporation of a wide variety of physics. Cosmological structure formation with realistic gas physics is the primary application driver in this work. Accurate simulations of e.g. galaxy formation require a spatial dynamic range (i.e., ratio of system scale to smallest resolved feature) of 104 or more in three dimensions in arbitrary topologies. We take this as our technical requirement. We have achieved, and in fact, surpassed these goals.

Norman, Michael L.↗
DOE OSTI2024

The Method of Finite Averages: A rigorous upscaling methodology for heterogeneous porous media

Rigorous upscaling techniques offer accurate and computationally-efficient strategies for modeling the average behaviors of multi-physical, multiscale phenomena in geological porous media. However, such techniques often rely on a variety of methodological assumptions that prohibit their rigorous application to practical systems (e.g., systems involving heterogeneous porous media, system-scale boundary conditions, and fine-scale dynamics that are not diffusion-dominant). In this work, we aim to formulate an upscaling methodology with few methodological assumptions to provide high levels of model generality and foster the utilization of rigorously-derived upscaled models in practice. In particular, we introduce the Method of Finite Averages (MoFA), a novel upscaling methodology for rigorously modeling heterogeneous porous media and system-scale boundary conditions. We then detail MoFA’s implementation for the advective–diffusive transport of a single species and compare the methodology with classic numerical techniques, as well as other rigorous upscaling techniques, to highlight MoFA’s unique combination of rigor and generality. We then validate the derived model while demonstrating its benefits in three numerical experiments. The results suggest that (1.) the applicability and a priori error guarantees of MoFA models do not directly depend on system geometry, (2.) a model’s applicability and error guarantees can be can arbitrarily expanded and reduced, respectively, with further computational expense, and (3.) downscaling with MoFA provides an efficient strategy for generating accurate pore-scale solutions from upscaled results. Ultimately, the results evidence that upscaled models can be rigorously derived for heterogeneous porous media systems and resolved in a fraction of the time it takes to perform the equivalent pore-scale simulations.

58 GEOSCIENCES↗
DOE OSTI2025

Molecular diversity of dissolved organic matter reflects macroecological patterns in river networks

Deciphering dissolved organic matter (DOM) molecular complexity is crucial for understanding ecosystem function. Using the continental-scale Worldwide Hydrobiogeochemistry Observation Network for Dynamic Rivers Systems (WHONDRS) Fourier-transform ion cyclotron resonance mass spectrometry (FTICR-MS) dataset, we reveal fundamental scaling patterns of DOM chemodiversity with watershed characteristics. Analysis of 54 river sites shows local and regional watershed features significantly influence DOM chemodiversity (2500–8718 unique formulae), exhibiting consistent scaling patterns across compound classes and a novel latitudinal gradient (decreasing diversity with increasing latitude). Scaling relationships for DOM composition vary by compound class. Crucially, the scaling parameters (B, baseline chemodiversity; Z, sensitivity) are linearly interrelated. This B–Z relationship is most robust for potentially bio-labile carbohydrates (coefficient of determination R 2 ≈ 0.85), diminishing for recalcitrant, plant-derived molecules (such as lignin), and indicates (potential) biolability-dependent coupling between baseline diversity and environmental responsiveness. These quantitative scaling relationships, with scaling exponents ranging from − 2.1 to 2.2 across compound classes, enable prediction of DOM composition across watersheds, offering a framework to understand ecosystem responses to environmental change. This research bridges biogeochemistry and ecology, providing tools to anticipate molecular transformations across scales.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1993

Liquid Oxygen (LO2) propellant conditioning concept testing

Marshall Space Flight Center (MSFC) and industry contractors have undertaken activities to develop a simplified liquid oxygen (LO2) propellant conditioning concept for future expendable launch vehicles. The objective of these activities is to reduce operations costs and timelines and to improve safety of these vehicles. The approach followed has been to identify novel concepts through system level studies and demonstrate the feasibility of these concepts through small-scale and full-scale testing. Testing will also provide data for design guidelines and validation of analytical models. Four different concepts are being investigated: no-bleed, low-bleed, use of a recirculation line, and helium (He) bubbling. This investigation is being done under a Joint Institutional Research and Development (JIRAD) program currently in effect between MSFC and General Dynamics Space Systems (GDSS). A full-scale test article, which is a facsimile of a propellant feed duct with an attached section to simulate heat input from a LO2 turbopump, will be tested at the Cold Flow Facility at MSFC's West Test Area. Liquid nitrogen (LN2), which has similar properties to LO2, will be used in place of LO2 for safety and budget reasons. Work to date includes design and fabrication of the test article, design of the test facility and initial fabrication, development of a test matrix and test procedures, initial predictions of test output, and heat leak calibration and heat exchanger tests on the test article. The tests for all propellant conditioning concepts will be conducted in the summer of 1993, with the final report completed by October, 1993.

Perry, Gretchen L. E.↗
DOE OSTI2021

Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM + ][OAc - ]

Reactive molecular dynamics simulations enable detailed understanding of solvent effects on chemical reaction mechanisms and reaction rates. While classical molecular dynamics using reactive force fields allows significantly longer simulation time scales and larger system sizes compared with ab initio molecular dynamics, constructing reactive force fields is a difficult and complex task. In this work, we describe a general approach following the Empirical Valence Bond (EVB) framework for constructing ab initio reactive force fields for condensed phase simulations by combining physics-based methods with neural networks (PB/NN). The physics-based terms ensure correct asymptotic behavior of electrostatic, polarization, and dispersion interactions, and are compatible with existing solvent force fields. Neural networks are utilized for versatile description of short-range orbital interactions within the transition state region, and accurate rendering of vibrational motion of the reacting complex. Herein, we demonstrate our methodology for a simple deprotonation reaction of the 1-ethyl-3-methylimidazolium (EMIM+) cation with acetate to form 1-ethyl- 3-methylimidazol-2-ylidene and acetic acid. Our PB/NN force field exhibits ~ 1 kJ/mol MAE accuracy within the transition state region for the gas-phase complex. To characterize solvent modulation of the reaction profile, we compute potentials of mean force (PMFs) for the gas-phase reaction as well as the reaction within a four ion cluster, and benchmark against ab initio molecular dynamics simulations. We find that the surrounding ionic environment significantly destabilizes formation of the carbene product, and we show that this effect is accurately captured by the reactive force field. By construction, the PB/NN potential may be directly employed for simulations of other solvents/chemical environments without additional parameterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Time-dependent orbital-free density functional theory: Background and Pauli kernel approximations

Time-dependent orbital-free density functional theory (DFT) is an efficient method for calculating the dynamic properties of large-scale quantum systems due to the low computational cost compared to standard time-dependent DFT. In this work, we formalize this method by mapping the real system of interacting fermions onto a fictitious system of noninteracting bosons. The dynamic Pauli potential and associated kernel emerge as key ingredients of time-dependent orbital-free DFT. Using the uniform electron gas as a model system, we derive an approximate frequency-dependent Pauli kernel. Pilot calculations suggest that space nonlocality is a key feature for this kernel. Nonlocal terms arise already in the second-order expansion with respect to unitless frequency and reciprocal space variable ($\frac{ω}{qk_F}$ and $\frac{q}{2k_F}$, respectively). Given the encouraging performance of the proposed kernel, we expect it will lead to more accurate orbital-free DFT simulations of nanoscale systems out of equilibrium. Additionally, the proposed path to formulate nonadiabatic Pauli kernels presents several avenues for further improvements which can be exploited in future work to improve the results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1979

Potential utilization of the NASA/George C. Marshall Space Flight Center in earthquake engineering research

Earthquake engineering research capabilities of the National Aeronautics and Space Administration (NASA) facilities at George C. Marshall Space Flight Center (MSFC), Alabama, were evaluated. The results indicate that the NASA/MSFC facilities and supporting capabilities offer unique opportunities for conducting earthquake engineering research. Specific features that are particularly attractive for large scale static and dynamic testing of natural and man-made structures include the following: large physical dimensions of buildings and test bays; high loading capacity; wide range and large number of test equipment and instrumentation devices; multichannel data acquisition and processing systems; technical expertise for conducting large-scale static and dynamic testing; sophisticated techniques for systems dynamics analysis, simulation, and control; and capability for managing large-size and technologically complex programs. Potential uses of the facilities for near and long term test programs to supplement current earthquake research activities are suggested.

Scholl, R. E.↗
DOE OSTI2020

A random unitary circuit model for black hole evaporation

Inspired by the Hayden-Preskill protocol for black hole evaporation, we consider the dynamics of a quantum many-body qudit system coupled to an external environment, where the time evolution is driven by the continuous limit of certain 2-local random unitary circuits. We study both cases where the unitaries are chosen with and without a conserved U(1) charge and focus on two aspects of the dynamics. First, we study analytically and numerically the growth of the entanglement entropy of the system, showing that two different time scales appear: one is intrinsic to the internal dynamics (the scrambling time), while the other depends on the system-environment coupling. In the presence of a U(1) conserved charge, we show that the entanglement follows a Page-like behavior in time: it begins to decrease in the middle stage of the “evaporation”, and decreases monotonically afterwards. Second, we study the time needed to retrieve information initially injected in the system from measurements on the environment qudits. Based on explicit numerical computations, we characterize such time both when the retriever has control over the initial configuration or not, showing that different scales appear in the two cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Demonstrating the Transient System Impact of Cyber-Physical Events Through Scalable Transmission and Distribution (T&D) Co-Simulation

Modern power systems become more vulnerable to cyber threats due to their growing interconnectivity, interdependence, and complexity. Widespread deployment of distributed energy resources (DERs) further expands the threat landscape to the grid edge, where fewer cybersecurity protections exist. In this article, a systematic cyber-physical events demonstration, enabled by an integrated transmission, distribution, and communication co-simulation framework, is performed. It analyzes cyber risks to power grid under DER-enabled automatic generation control from different angles. Unlike existing works, the simulation captures millisecond-to-minutes frequency and voltage transient dynamics at a cross-region system scale.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1994

Nonlinear stability of oscillatory core-annular flow: A generalized Kuramoto-Sivashinsky equation with time periodic coefficients

In this paper the nonlinear stability of two-phase core-annular flow in a pipe is examined when the acting pressure gradient is modulated by time harmonic oscillations and viscosity stratification and interfacial tension is present. An exact solution of the Navier-Stokes equations is used as the background state to develop an asymptotic theory valid for thin annular layers, which leads to a novel nonlinear evolution describing the spatio-temporal evolution of the interface. The evolution equation is an extension of the equation found for constant pressure gradients and generalizes the Kuramoto-Sivashinsky equation with dispersive effects found by Papageorgiou, Maldarelli & Rumschitzki, Phys. Fluids A 2(3), 1990, pp. 340-352, to a similar system with time periodic coefficients. The distinct regimes of slow and moderate flow are considered and the corresponding evolution is derived. Certain solutions are described analytically in the neighborhood of the first bifurcation point by use of multiple scales asymptotics. Extensive numerical experiments, using dynamical systems ideas, are carried out in order to evaluate the effect of the oscillatory pressure gradient on the solutions in the presence of a constant pressure gradient.

Coward, Adrian V.↗