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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Practical Hamiltonian learning with unitary dynamics and Gibbs states

We study the problem of learning the parameters for the Hamiltonian of a quantum many-body system, given limited access to the system. In this work, we build upon recent approaches to Hamiltonian learning via derivative estimation. We propose a protocol that improves the scaling dependence of prior works, particularly with respect to parameters relating to the structure of the Hamiltonian (e.g., its locality k). Furthermore, by deriving exact bounds on the performance of our protocol, we are able to provide a precise numerical prescription for theoretically optimal settings of hyperparameters in our learning protocol, such as the maximum evolution time (when learning with unitary dynamics) or minimum temperature (when learning with Gibbs states). Thanks to these improvements, our protocol has practical scaling for large problems: we demonstrate this with a numerical simulation of our protocol on an 80-qubit system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Quantitative comparison between sub-millisecond time resolution single-molecule FRET measurements and 10-second molecular simulations of a biosensor protein

Molecular Dynamics (MD) simulations seek to provide atomic-level insights into conformationally dynamic biological systems at experimentally relevant time resolutions, such as those afforded by single-molecule fluorescence measurements. However, limitations in the time scales of MD simulations and the time resolution of single-molecule measurements have challenged efforts to obtain overlapping temporal regimes required for close quantitative comparisons. Achieving such overlap has the potential to provide novel theories, hypotheses, and interpretations that can inform idealized experimental designs that maximize the detection of the desired reaction coordinate. Here, we report MD simulations at time scales overlapping with in vitro single-molecule Förster (fluorescence) resonance energy transfer (smFRET) measurements of the amino acid binding protein LIV-BP SS at sub-millisecond resolution. Computationally efficient all-atom structure-based simulations, calibrated against explicit solvent simulations, were employed for sampling multiple cycles of LIV-BP SS clamshell-like conformational changes on the time scale of seconds, examining the relationship between these events and those observed by smFRET. The MD simulations agree with the smFRET measurements and provide valuable information on local dynamics of fluorophores at their sites of attachment on LIV-BP SS and the correlations between fluorophore motions and large-scale conformational changes between LIV-BP SS domains. We further utilize the MD simulations to inform the interpretation of smFRET data, including Förster radius (R 0 ) and fluorophore orientation factor (κ 2 ) determinations. The approach we describe can be readily extended to distinct biochemical systems, allowing for the interpretation of any FRET system conjugated to protein or ribonucleoprotein complexes, including those with more conformational processes, as well as those implementing multi-color smFRET.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Data driven learning of robust nonlocal models

Nonlocal models use integral operators that embed length-scales in their definition. However, the integrands in these operators are difficult to define from the data that are typically available for a given physical system, such as laboratory mechanical property tests. In contrast, molecular dynamics (MD) does not require these integrands, but it suffers from computational limitations in the length and time scales it can address. To combine the strengths of both methods and to obtain a coarse-grained, homogenized continuum model that efficiently and accurately captures materials' behavior, we propose a learning framework to extract, from MD data, an optimal nonlocal model as a surrogate for MD displacements. Our framework guarantees that the resulting model is mathematically well-posed, physically consistent, and that it generalizes well to settings that are different from the ones used during training. The efficacy of this approach is demonstrated with several numerical tests for single layer graphene both in the case of perfect crystal and in the presence of thermal noise.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Optimality and Noise Resilience of Critical Quantum Sensing

We compare critical quantum sensing to passive quantum strategies to perform frequency estimation, in the case of single-mode quadratic Hamiltonians. We show that, while in the unitary case both strategies achieve precision scaling quadratic with the number of photons, in the presence of dissipation this is true only for critical strategies. We also establish that working at the exceptional point or beyond threshold provides suboptimal performance. This critical enhancement is due to the emergence of a transient regime in the open critical dynamics, and is invariant to temperature changes. When considering both time and system size as resources, for both strategies the precision scales linearly with the product of the total time and the number of photons, in accordance with fundamental bounds. However, we show that critical protocols outperform optimal passive strategies if preparation and measurement times are not negligible. Our results are applicable to a broad variety of critical sensors whose phenomenology can be reduced to that of a single-mode quadratic Hamiltonian, including systems described by finite-component and fully connected models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A Stochastic Reduced-Order Model for Statistical Microstructure Descriptors Evolution

Integrated computational materials engineering (ICME) models have been a crucial building block for modern materials development, relieving heavy reliance on experiments and significantly accelerating the materials design process. However, ICME models are also computationally expensive, particularly with respect to time integration for dynamics, which hinders the ability to study statistical ensembles and thermodynamic properties of large systems for long time scales. To alleviate the computational bottleneck, we propose to model the evolution of statistical microstructure descriptors as a continuous-time stochastic process using a non-linear Langevin equation, where the probability density function (PDF) of the statistical microstructure descriptors, which are also the quantities of interests (QoIs), is modeled by the Fokker–Planck equation. In this work, we discuss how to calibrate the drift and diffusion terms of the Fokker–Planck equation from the theoretical and computational perspectives. The calibrated Fokker–Planck equation can be used as a stochastic reduced-order model to simulate the microstructure evolution of statistical microstructure descriptors PDF. Considering statistical microstructure descriptors in the microstructure evolution as QoIs, we demonstrate our proposed methodology in three integrated computational materials engineering (ICME) models: kinetic Monte Carlo, phase field, and molecular dynamics simulations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2010

Control Activity in Support of NASA Turbine Based Combined Cycle (TBCC) Research

Control research for a Turbine Based Combined Cycle (TBCC) propulsion system is the current focus of the Hypersonic Guidance, Navigation, and Control (GN&C) discipline team. The ongoing work at the NASA Glenn Research Center (GRC) supports the Hypersonic GN&C effort in developing tools to aid the design of control algorithms to manage a TBCC airbreathing propulsion system during a critical operating period. The critical operating period being addressed in this paper is the span when the propulsion system transitions from one cycle to another, referred to as mode transition. One such tool, that is a basic need for control system design activities, is computational models (hereto forth referred to as models) of the propulsion system. The models of interest for designing and testing controllers are Control Development Models (CDMs) and Control Validation Models (CVMs). CDMs and CVMs are needed for each of the following propulsion system elements: inlet, turbine engine, ram/scram dual-mode combustor, and nozzle. This paper presents an overall architecture for a TBCC propulsion system model that includes all of the propulsion system elements. Efforts are under way, focusing on one of the propulsion system elements, to develop CDMs and CVMs for a TBCC propulsion system inlet. The TBCC inlet aerodynamic design being modeled is that of the Combined-Cycle Engine (CCE) Testbed. The CCE Testbed is a large-scale model of an aerodynamic design that was verified in a small-scale screening experiment. The modeling approach includes employing existing state-of-the-art simulation codes, developing new dynamic simulations, and performing system identification experiments on the hardware in the NASA GRC 10 by10-Foot Supersonic Wind Tunnel. The developed CDMs and CVMs will be available for control studies prior to hardware buildup. The system identification experiments on the CCE Testbed will characterize the necessary dynamics to be represented in CDMs for control design. These system identification models will also be the reference models to validate the CDM and CVM models. Validated models will give value to the tools used to develop the models.

Stueber, Thomas J.↗
NASA NTRS2014

A Revolutionary Aeronomy Concept to Explore the Coupling of the Solar-Terrestrial System

The Geospace Dynamics Observatory (GDO) mission observes the near-Earth region in space called Geospace with unprecedented resolution, scale and sensitivity. At a distance of 60 Earth Radii (Re) in a near-polar circular orbit and at approximately 27-day period, GDO images the earth's full disk with: (1) a three-channel far ultraviolet imager, (2) an extreme ultraviolet imager of the plasmasphere, and (3) a spectrometer in the near to far ultraviolet range that probes any portion of the disk and simultaneously observes the limb.

Spann, James↗
NASA NTRS2002

Solar Sail Loads, Dynamics, and Membrane Studies

While a number of solar sail missions have been proposed recently, these missions have not been selected for flight validation. Although the reasons for non-selection are varied, principal among them is the lack of subsystem integration and ground testing. This paper presents some early results from a large-scale ground testing program for integrated solar sail systems. In this series of tests, a 10 meter solar sail tested is subjected to dynamic excitation both in ambient atmospheric and vacuum conditions. Laser vibrometry is used to determine resonant frequencies and deformation shapes. The results include some low-order sail modes which only can be seen in vacuum, pointing to the necessity of testing in that environment.

Slade, K. N.↗
DOE OSTI2023

A dynamic kinetic model captures cell-free metabolism for improved butanol production

Cell-free systems are useful tools for prototyping metabolic pathways and optimizing the production of various bioproducts. Mechanistically-based kinetic models are uniquely suited to analyze dynamic experimental data collected from cell-free systems and provide vital qualitative insight. However, to date, dynamic kinetic models have not been applied with rigorous biological constraints or trained on adequate experimental data to the degree that they would give high confidence in predictions and broadly demonstrate the potential for widespread use of such kinetic models. In this work, we construct a large-scale dynamic model of cell-free metabolism with the goal of understanding and optimizing butanol production in a cell-free system. Using a combination of parameterization methods, the resultant model captures experimental metabolite measurements across two experimental conditions for nine metabolites at timepoints between 0 and 24 hours. Here, we present analysis of the model predictions, provide recommendations for butanol optimization, and identify the aldehyde/alcohol dehydrogenase as the primary bottleneck in butanol production. Sensitivity analysis further reveals the extent to which various parameters are constrained, and our approach for probing valid parameter ranges can be applied to other modeling efforts.

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

Parallel-in-time quantum simulation via Page and Wootters quantum time

In the past few decades, researchers have created a veritable zoo of quantum algorithms by drawing inspiration from classical computing, information theory, and even from physical phenomena. Here, we present quantum algorithms for parallel-in-time simulations that are inspired by the Page and Wootters formalism. In this framework, and thus in our algorithms, the classical time variable of quantum mechanics is promoted to the quantum realm by introducing a Hilbert space of “clock” qubits that are then entangled with the “system” qubits. We show that our algorithms can compute temporal properties over 𝑁 different times of many-body systems by only using log⁡(𝑁) clock qubits. As such, we achieve an exponential trade-off between time and spatial complexities. In addition, we rigorously prove that the entanglement created between the system qubits and the clock qubits has operational meaning, as it encodes valuable information about the system’s dynamics. We also provide a circuit depth estimation of all the protocols, showing a running time advantage in computation times over traditional sequential-in-time algorithms. In particular, for the case when the dynamics are determined by the Aubry-Andre model, we present a hybrid method for which our algorithms have a depth that only scales as 𝒪⁡(log⁡(𝑁)⁢𝑛). As a by-product, we can relate the previous schemes to the problem of equilibration of an isolated quantum system, thus indicating that our framework enables a new dimension for studying dynamical properties of many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Modeling framework for evaluating the impacts of hydrodynamic pressure on hydrologic exchange fluxes and residence time for a large-scale river section over a long-term period

Quantifying hydrologic exchange fluxes (HEF) at the river and subsurface interface and their residence times (RT) in subsurface are important for managing the water quality and ecosystem health in dynamic river corridor systems. In this study, a modeling framework is developed for coupling the three-dimensional (3D) multi-phase surface, subsurface flow transport, and numerical tracer model for RT in a large-scale river section over a long period. The framework is utilized to evaluate the impacts of hydrodynamic pressure on HEFs and RT for a 30 km section of the Columbia River in Washington State over a three-year period. Based on comparisons between model simulations with and without considering hydrodynamic pressure, we found that hydrodynamic pressure increases the net HEFs by 7% with river gaining water from the subsurface domain, and leads to slight reduction of RT.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Extrapolation of thermal conductivity in non-equilibrium molecular dynamics simulations to bulk scale

Predictions of the bulk scale thermal conductivity of solids using non-equilibrium molecular dynamics (MD) simulations have relied on the linear extrapolation of the thermal resistivity versus the reciprocal of the system length in the simulations. Several studies have reported deviation of the extrapolation from linearity near the micro-scale, raising a concern of its applicability to large systems. To investigate this issue, present work conducted extensive MD simulations of silicon with two different potentials (EDIP and Tersoff-II) for unprecedented length scales up to 10.3 μm and simulation times up to 530 ns. For large systems ≥0.35 μm in size the non-linearity of the extrapolation of the reciprocal of the thermal conductivity is mostly due to ignoring the dependence of the thermal conductivity on temperature. To account for such dependence, the present analysis fixes the temperature range for determining the gradient for calculating the thermal conductivity values. However, short systems ≤0.23 μm in size show significant non-linearity in the calculated thermal conductivity values using a temperature window of 500 ± 10 K from the simulations results with the EDIP potential. Since these system sizes are shorter than the mean phonon free path in EDIP (~0.22 μm), the nonlinearity may be attributed to phonon transport. For the MD simulations with the Tersoff-II potential there is no significant non-linearity in the calculated thermal conductivity values for systems ranging in size from 0.05 to 5.4 μm.

42 ENGINEERING↗
DOE OSTI2021

Emergent Recursive Multiscale Interaction in Complex Systems

This project studied the potential for multiscale group dynamics in complex social systems, including emergent recursive interaction. Current social theory on group formation and interaction focuses on a single scale (individuals forming groups) and is largely qualitative in its explanation of mechanisms. We combined theory, modeling, and data analysis to find evidence that these multiscale phenomena exist, and to investigate their potential consequences and develop predictive capabilities. In this report, we discuss the results of data analysis showing that some group dynamics theory holds at multiple scales. We introduce a new theory on communicative vibration that uses social network dynamics to predict group life cycle events. We discuss a model of behavioral responses to the COVID-19 pandemic that incorporates influence and social pressures. Finally, we discuss a set of modeling techniques that can be used to simulate multiscale group phenomena.

42 ENGINEERING↗
DOE OSTI2023

Dynamics of Aqueous Electrolyte Solutions: Challenges for Simulations

This Perspective article focuses on recent simulation work on the dynamics of aqueous electrolytes. It is well-established that full-charge, nonpolarizable models for water and ions generally predict solution dynamics that are too slow in comparison to experiments. Models with reduced (scaled) charges do better for solution diffusivities and viscosities but encounter issues describing other dynamic phenomena such as nucleation rates of crystals from solution. Polarizable models show promise, especially when appropriately parametrized, but may still miss important physical effects such as charge transfer. First-principles calculations are starting to emerge for these properties that are in principle able to capture polarization, charge transfer, and chemical transformations in solution. Finally, while direct ab initio simulations are still too slow for simulations of large systems over long time scales, machine-learning models trained on appropriate first-principles data show significant promise for accurate and transferable modeling of electrolyte solution dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

The Payload and Operations of the Hera Mission

On 26 September 2022, NASA’s DART mission successfully impacted on Dimorphos, the secondary of the binary asteroid Didymos. DART released the Light Italian Cubesat for Imaging of Asteroids (LICIACube) two weeks before the impact, and LICIACube flew by the asteroids three minutes after the impact. On approach, DART took images of both asteroids, which, supported by additional imagery from LICIACube, characterized the pre-impact state of the Didymos system. DART changed the orbit of Dimorphos around Didymos, reducing its orbital period by 33 minutes. DART will be followed by a detailed investigation of the Didymos system and the outcome of the impact by ESA’s Hera mission. Hera will be launched in October 2024 and arrive at Didymos in early 2027. The presentation will focus on the payload of the Hera mission and the operations at the asteroid system. The main objectives of the Hera mission are to: - Measure the mass of Dimorphos to accurately measure the momentum transfer efficiency of the DART impact. - Characterise the change of the surface of Dimorphos by DART, including the properties (and existence!) of the DART crater, to improve our understanding of impact physics and to observe unweathered material, recently exposed at the surface. - Determine the physical properties of Dimorphos, including its internal structure, to allow scaling of the impact to different types of asteroids. - Measure the dynamical and physical state of the Didymos and Dimorphos system to constrain binary formation scenarios. Hera is equipped with the following payload: Two Asteroid Framing Cameras (AFCs) for both science and navigation. There resolution is ~10-4 rad/pixel, or 40 cm/pixel for close observations from 4 km. They will provide the target global properties as well as local geomorphology and will investigate the crater and impact site. They will also measure the mass of Dimorphos through the “wobble” motion of Didymos. The Planetary ALTimeter (PALT) will measure the distance to the target and shape and topography information complementary to that from AFC images. The Thermal InfraRed Imager (TIRI) will provide information about the thermal properties of the Didymos system and spectral information in the mid-infrared (6 bands from 7 – 14 µm). The Hyperscout-H hyperspectral imager will provide mineralogical information from 25 spectral bands between 665 and 975 nm. Milani, a 6 unit cubesat, will carry a visible to near-IR imaging spectrometer (ASPECT, 500 – 2500 nm) to derive mineralogical information on the composition of the asteroids, and a thermogravimeter (VISTA) to measure the abundance and constrain the composition of ambient dust particles. Juventas, a 6 unit cubesat, will carry a monostatic low-frequency radar (JuRa), and a gravimeter (GRASS) to derive interior and surface properties of the asteroids. The Radio Science experiment will measure the gravity field of the Didymos system. Measurements of the acceleration of the Hera spacecraft by the asteroid pair through the radio link between Earth and Hera will be used as well as the inter-satellite link between Hera and the two cubesats. We will describe how the goals of Hera will be achieved with the different payload elements.

Michael Küppers↗
DOE OSTI2026

Reaction Mechanism of Electrodeposited ε-MnO 2 : A Proton-Centered Pathway in Aqueous Zn-Ion Systems

Aqueous Zn/MnO 2 batteries have garnered significant interests owing to their abundance, high theoretical specific capacity, safety, and low cost. However, large-scale application of these systems is limited by the incomplete understanding of the MnO 2 reaction chemistry. The different crystal lattice structures among MnO 2 polymorphs contribute to the variations in reported reaction mechanisms. Among them, ε-MnO 2 polymorph, the dominant phase in electrolytic manganese dioxide (EMD), is notably observed during the charge cycles of aqueous Zn/MnO 2 batteries. Here, in this work, we investigate the electrochemical behavior of an ε-MnO 2 cathode synthesized via electrodeposition from a ZnSO 4 and MnSO 4 electrolyte, onto a 3-dimensional carbon cloth substrate. Proton intercalation emerges as the dominant charge storage mechanism, critically enabling the reversibility of ε-MnO 2 during cycling, as revealed by operando synchrotron X-ray diffraction and X-ray absorption spectroscopy. Additionally, a proton-coupled dissolution/redeposition pathway operates alongside minor Zn 2+ intercalation, as quantified by Rietveld refinement. Morphological and chemical heterogeneities are studied by transmission X-ray microscopy further validates this reaction mechanism. These mechanistic insights provide the foundation for rationally designing Zn/MnO 2 batteries with optimized proton dynamics and charge transfer, advancing these systems as a viable solution for safe, cost-effective grid-scale energy storage.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Progress in the Phase 0 Model Development of a STAR Concept for Dynamics and Control Testing

The paper describes progress in the development of a lightweight, deployable passive Synthetic Thinned Aperture Radiometer (STAR). The spacecraft concept presented will enable the realization of 10 km resolution global soil moisture and ocean salinity measurements at 1.41 GHz. The focus of this work was on definition of an approximately 1/3-scaled, 5-meter Phase 0 test article for concept demonstration and dynamics and control testing. Design requirements, parameters and a multi-parameter, hybrid scaling approach for the dynamically scaled test model were established. The El Scaling Approach that was established allows designers freedom to define the cross section of scaled, lightweight structural components that is most convenient for manufacturing when the mass of the component is small compared to the overall system mass. Static and dynamic response analysis was conducted on analytical models to evaluate system level performance and to optimize panel geometry for optimal tension load distribution.

Woods-Vedeler, Jessica A.↗