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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mineral reaction kinetics constrain the length scale of rock matrix diffusion

Mass transport by aqueous fluids is a dynamic process in shallow crustal systems, redistributing nutrients as well as contaminants. Rock matrix diffusion into fractures (void space) within crystalline rock has been postulated to play an important role in the transient storage of solutes. The reacted volume of host rock involved, however, will be controlled by fluid-rock reactions. Here we present the results of a study which focusses on defining the length scale over which rock matrix diffusion operates within crystalline rock over timescales that are relevant to safety assessment of radioactive and other long-lived wastes. Through detailed chemical and structural analysis of natural specimens sampled at depth from an active system (Toki Granite, Japan), we show that, contrary to commonly proposed models, the length scale of rock matrix diffusion may be extremely small, on the order of centimetres, even over timescales of millions of years. This implies that in many cases the importance of rock matrix diffusion will be minimal. Additional analyses of a contrasting crystalline rock system (Carnmenellis Granite, UK) corroborate these results.

58 GEOSCIENCES↗
NASA NTRSDate not supplied

Sub-Seasonal Variability of the Asian Summer Monsoon Transport of CO and Aerosols to the UTLS and Implications for Global Atmospheric Composition

The upper troposphere/ lower stratosphere (UTLS) is a climate sensitive region. The Asian summer monsoon (ASM) is a major component in the climate system. It transports aerosols and trace gases from the most polluted regions in Asia to UTLS where they spread out to the global atmosphere. Although ASM is a seasonal phenomenon with strongest global influences usually seen in summer, it is highly dynamic and connected to other weather and climate systems, with significant spatial and temporal variability ranging from sub-seasonal weather scale to multi-year climate scale. The interplay of multi-scale dynamics inevitably determines the variability of the transport pathways and atmospheric composition in the UTLS.

sub-seasonal variability↗
DOE OSTI2021

Unveiling the Dynamics of KRAS4b on Lipid Model Membranes

Abstract Small GTPase proteins are ubiquitous and responsible for regulating several processes related to cell growth and differentiation. Mutations that stabilize their active state can lead to uncontrolled cell proliferation and cancer. Although these proteins are well characterized at the cellular scale, the molecular mechanisms governing their functions are still poorly understood. In addition, there is limited information about the regulatory function of the cell membrane which supports their activity. Thus, we have studied the dynamics and conformations of the farnesylated KRAS4b in various membrane model systems, ranging from binary fluid mixtures to heterogeneous raft mimics. Our approach combines long time-scale coarse-grained (CG) simulations and Markov state models to dissect the membrane-supported dynamics of KRAS4b. Our simulations reveal that protein dynamics is mainly modulated by the presence of anionic lipids and to some extent by the nucleotide state (activation) of the protein. In addition, our results suggest that both the farnesyl and the polybasic hypervariable region (HVR) are responsible for its preferential partitioning within the liquid-disordered (Ld) domains in membranes, potentially enhancing the formation of membrane-driven signaling platforms. Graphic Abstract

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Building Initial Dynamic System Models for Digital Twins of the Cryogenic Moderator System at the ORNL Spallation Neutron Source

This work describes the initial development of dynamic system models of the cryogenic moderator system (CMS) of the Spallation Neutron Source (SNS) at ORNL as a part of the ORNL LDRD funded project Building TRANSFORM to Accelerate Digital Twin Applications for Nuclear Systems, LOIS 10563. The goal of the work is to start the dynamic system modeling effort with the end goal of using them for real-time applications as digital twins. The CMS is a cryogenic liquid hydrogen flow loop that provides moderation of the neutrons that are generated by the SNS. For optimal neutron production, the CMS needs to maintain a steady and controlled density of cryogenic hydrogen in the moderator section thus requiring precise temperature and pressure control. Due to the varied time scales and system characteristics, control of the system is complex, and diagnostics are also difficult. Difficulty in accessing the flow loop during operations, limited instrumentation and unknown design details of the equipment combine to make the case for having sophisticated digital twin models of the system. Operationally the CMS also provides a strong use case for digital twins due to the constant need of optimization and for troubleshooting/diagnostics. The large amount of data collected which are freely available for using in building the model and verifying and validating the model also makes it a great candidate for a proof-of-concept for digital twins. The project extends ORNL's capacity of development and implementation of the open-source dynamic system modeling tool TRANSFORM for engineering design and digital twin/real-time applications. Specific system configuration data for the CMS have been gathered and an initial dynamic model was created in the TRANSFORM library using Dymola as the solution platform. Models of increasing complexity are created to demonstrate the need for a multi-layered approach in digital twin modeling depending on the scale and phenomena being focused on. The dynamic modeling is shown to bring the dynamic operational aspects to the design process for systems as well as serve as a digital twin to the hardware and allow for models to be tuned and compared against real time operational data. These aims should help to push forward strategic goals of application of digital twins and increase the impact of ORNL systems modeling capabilities with TRANSFORM/Modelica for various advanced energy systems.

42 ENGINEERING↗
DOE OSTI2025

Non-Destructive, Three-Dimensional Imaging of Processes in the Rhizosphere Utilizing High Energy Photons

Soil structure, which can be described as the aggregation and distribution of pore spaces, regulates carbon, nutrient, and water cycling across the Earth system. Yet the inability to make quantitative, dynamic, in situ measurements of soil structure and rhizosphere carbon flow has prevented meaningful incorporation of soil structural processes into Earth System Models (ESMs). The key limitations are: (i) Lack of scale integration between micron-scale soil structure and ecosystem-scale models, (ii) Poor functional linkage between soil structural properties and biogeochemical processes, and (iii) Absence of dynamic 3D measurements of rhizosphere structural changes and carbon transformations. To address these challenges, we developed a new integrated positron emission tomography (PET) - microcomputed tomography (CT) imaging platform that enables the first 4D (spatial 3D and time), non-invasive, quantitative imaging of carbon allocation and rhizosphere structural dynamics in living plants and intact soils. The system combines: • Rhizo-PET (R-PET): a high-resolution positron emission tomography scanner optimized for 11 CO 2 tracing in plant roots. • a-Se micro-CT: a high-contrast, high-spatial resolution CT system based on amorphous selenium (a-Se) direct conversion technology, enabling micron-scale visualization of soil structure and root–soil interfaces. Together, these advances allow us to quantify how carbon exudates move, transform, and stabilize within the rhizosphere, directly informing missing processes in BER-relevant carbon cycle models.

42 ENGINEERING↗
NASA NTRS2007

Mechanical Analog Approach to Parameter Estimation of Lateral Spacecraft Fuel Slosh

The nutation (wobble) of a spinning spacecraft in the presence of energy dissipation is a well-known problem in dynamics and is of particular concern for space missions. Even with modern computing systems, CFD type simulations are not fast enough to allow for large scale Monte Carlo analyses of spacecraft and launch vehicle dynamic behavior with slosh included. Simplified mechanical analogs for the slosh are preferred during the initial stages of design to reduce computational time and effort to evaluate the Nutation Time Constant (NTC). Analytic determination of the slosh analog parameters has met with mixed success and is made even more difficult by the introduction of propellant management devices such as elastomeric diaphragms. By subjecting full-sized fuel tanks with actual flight fuel loads to motion similar to that experienced in flight and measuring the forces experienced by the tanks, these parameters can be determined experimentally. Currently, the identification of the model parameters is a laborious trial-and-error process in which the hand-derived equations of motion for the mechanical analog are evaluated and their results compared with the experimental results. Of particular interest is the effect of diaphragms and bladders on the slosh dynamics and how best to model these devices. An experimental set-up is designed and built to include a diaphragm in the simulated spacecraft fuel tank subjected to lateral slosh. This research paper focuses on the parameter estimation of a SimMechanics model of the simulated spacecraft propellant tank with and without diaphragms using lateral fuel slosh experiments. Automating the parameter identification process will save time and thus allow earlier identification of potential vehicle problems.

Chatman, Yadira↗
DOE OSTI2022

Prediction of local concentration fields in porous media with chemical reaction using a multi scale convolutional neural network

The study of solute transport in porous media is of interest in many chemical engineering systems. Some example applications include packed bed catalytic reactors, filtration devices, and batteries. The pore scale modeling of these systems is time consuming and may require large computing resources, for this reason computational fluid dynamics (CFD) simulations are not practical if a large number of simulations is required, like in multiscale modeling, where a model at a large scale calls for pore scale simulations. It has been shown that neural networks can be trained with a dataset of flow simulations and then predict fields orders of magnitude faster, and with less computational resources, in new domains. However, it is crucial to provide the neural network with an effective description of the domain and the undergoing operating conditions to be able to train models that generalize accurately in unseen samples. Therefore, research is needed to employ neural networks in new complex systems. The appropriate training of a network for predicting coupled flow and solute transport processes is an outstanding problem due to the complex interplay between geometry and operating conditions. In this work, we train a multi scale convolutional neural network (MSNet) with a diverse dataset of simulations of transport and chemical reaction in porous media to predict the local concentration fields in images of porous media. Our dataset contains a wide diversity of sphere pack arrangements under different operating conditions (Péclet and Reynolds numbers). Further, we train a robust model by employing different input descriptors that represent the medium and the different operating conditions of each system. Our trained model is able to provide nearly instantaneous predictions, compared to around twenty hours of the CFD workflow, with less than 3.5% error on new geometries and transport conditions. Thus the model could be easily integrated in a multiscale workflow where fast response is needed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum time dynamics employing the Yang-Baxter equation for circuit compression

Quantum time dynamics (QTD) is considered a promising problem for quantum supremacy on near-term quantum computers. However, QTD quantum circuits grow with increasing time simulations. This study focuses on simulating the time dynamics of one-dimensional (1D) integrable spin chains with nearest-neighbor interactions. We have proved the existence of a reflection symmetry in the quantum circuit employed for simulating the time evolution of certain classes of 1D Heisenberg model Hamiltonians by virtue of the quantum Yang-Baxter equation, and how this symmetry can be exploited to compress and produce a shallow quantum circuit. With this compression scheme, the depth of the quantum circuit becomes independent of step size and only depends on the number of spins. We show that the depth of the compressed circuit is rigorously a linear function of the system size for the studied Heisenberg model Hamiltonians in the present work. As a consequence, the number of CNOT gates in the compressed circuit only scales quadratically with the system size, which allows for the simulations of time dynamics of very large 1D spin chains. We derive the compressed circuit representations for different special cases of the Heisenberg Hamiltonian. We compare and demonstrate the effectiveness of this approach by performing simulations on quantum computers.

1-dimensional spin chains↗
DOE OSTI2025

Unraveling the role of temperature on the onset of ejecta formation at atomic scales

Shock wave interactions with perturbations on a free surface can lead to the inversion and growth of the perturbation and eventual ejection of a jet of material, referred to as an ejecta microjet, from shocked surfaces. Here, this study carries out large-scale molecular dynamics (MD) simulations using single-crystal Cu and Sn systems with a pre-existing groove to characterize the localized gradients in temperatures and pressures generated that render the microjet formation. MD simulations are carried out for three loading orientations (along the [001], [011], and [111] directions) and shock pressures ranging from 16 GPa to 100 GPa to understand the role of temperatures generated at the groove vertex on the formation of ejecta. The simulations suggest that the interaction of the shock wave with the groove results in a localized increase in temperatures, leading to localized softening at the groove vertex and the generation of an ejecta microjet. For Cu systems, the simulations suggest that the orientation effects on shock wave structures, velocities, and localized softening affect the ejecta formation at low pressures. Jetting is only observed when temperatures at the groove vertex are high enough to induce localized softening (close to melting temperature), and the jet velocity increases with shock pressure. In contrast, the loading orientation is rendered inconsequential for Sn systems due to the melting of the material during shock compression at the pressures chosen. The jet velocities are similar, regardless of crystal orientation in Sn systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A buffering heat exchanger/thermal energy storage system for desalination applications

A buffering heat exchanger/thermal energy storage (BHXTES) system was designed using a fast-response phase-change material/graphite foam (PCM/GF) medium for desalination and potentially other industrial applications. Unlike a store-now-and-use-later TES system, this study focused on developing a dynamically balanced, continuously used, system that optimized three functions. A lab-scale prototype was designed and fabricated with a PureTemp 151/GF storage medium. The experimental data showed excellent thermal performance repeatability indicating minimal effects of PCM expansion and contraction on the GF as well as negligible PCM redistribution effects. The experimental data also served as a validation of the numerical model of the BHXTES system, after which optimization of the BHXTES system was conducted through numerical simulations for both PureTemp 151/GF and solar salt/GF as the storage medium. The results show that, with a Therminol 55 heat transfer fluid, continuous operation of the system can be realized with a solar energy source through cycles of 8-h changing for desalination and energy storage with the supplied heat followed by 16-h discharging for desalination with the stored energy. As a result, the working fluid outlet temperatures are generally in the ranges of approximately 128–160 °C for a PureTemp 151/GF medium and 198–220 °C for a solar salt/GF medium.

Buffering↗
DOE OSTI2024

Thermal Shape Stability of fcc Metal Nanocrystals Synthesized with Faceted Nonequilibrium Shapes

Highly refined capabilities of the shape-controlled solution-phase synthesis of metal nanocrystals (NCs) allow the generation of NCs with faceted nonequilibrium shapes, which optimize properties for target applications such as catalysis and plasmonics. Often, for such applications and also for TEM analysis, the NCs are removed from the solution-phase environment. We explore the postsynthesis evolution of these metastable NCs in a high-vacuum TEM environment. Specifically, here we analyze their reshaping toward the equilibrium Wulff shapes mediated by surface diffusion, where such reshaping degrades the above-mentioned optimized properties. Typical sizes for these NCs range from 5 to 30 nm or 10 3 –10 6 atoms, and reshaping often occurs on the time scale of minutes for temperatures around, say, 400 °C. We discuss the development of predictive stochastic atomistic-level models for NC evolution with a realistic description of surface diffusion. These models, in contrast to Molecular Dynamics, can naturally address the relevant time and length scales for these systems. KMC simulation results for the stochastic models are described, focusing on the reshaping of slightly elongated nanorods and of mildly truncated octahedra and nanocubes. In addition, we review appropriate theoretical formulations for reshaping, which involves the nucleation and growth on 2D islands or layers on outer facets of the NC. We note the limitations of classical nucleation theory in some scenarios and demonstrate the successes of a more fundamental and general master equation-based analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Co-scheduling Ensembles of In Situ Workflows

Molecular dynamics (MD) simulations are widely used to study large-scale molecular systems. HPC systems are ideal platforms to run these studies, however, reaching the necessary simulation timescale to detect rare processes is challenging, even with modern supercomputers. To overcome the timescale limitation, the simulation of a long MD trajectory is replaced by multiple short-range simulations that are executed simultaneously in an ensemble of simulations. Analyses are usually co-scheduled with these simulations to efficiently process large volumes of data generated by the simulations at runtime, thanks to in situ techniques. Executing a workflow ensemble of simulations and their in situ analyses requires efficient co- scheduling strategies and sophisticated management of computational resources so that they are not slowing down each other. In this paper, we propose an efficient method to co-schedule simulations and in situ analyses such that the makespan of the workflow ensemble is minimized. We present a novel approach to allocate resources for a workflow ensemble under resource constraints by using a theoretical framework modeling the workflow ensemble’s execution. We evaluate the proposed approach using an accurate simulator based on the WRENCH simulation framework on various workflow ensemble configurations. Results demonstrate the significance of co-scheduling simulations and in situ analyses that couple data together to benefit from data locality, in which inefficient scheduling decisions can lead to slowdown in makespan up to a factor of 30.

Do, Tu Mai Anh↗
NASA NTRS1981

Anomalous resistivity on auroral field lines

Consideration is given to a possible explanation for the one-dimensional anomalous resistivity and breakdown of runaway acceleration observed in the auroral zones. It is shown that under conditions existing along auroral field lines, where the cyclotron frequency is greater than the plasma frequency and density fluctuations exceed 0.25, trapping of a major portion of the electron distribution function by large-amplitude ion cyclotron waves can inhibit the free acceleration of runaways and act to violate the conservation of the first adiabatic invariant for electrons above a certain threshold velocity. Particle simulations combining the effects of finite ion cavities and pitch angle scattering at the anomalous Doppler resonance are then presented which demonstrate the formation of a runaway distribution upon the application of a constant dc field and the effects of the instability at the anomalous Doppler resonance in preventing it. The necessity for further large-scale macrophysics simulations to gain a fuller understanding of the total system dynamics is pointed out.

Rowland, H. L.↗
NASA NTRS1983

Progress in computational physics

Recent progress in computational methods for time dependent fluid dynamics is presented. The emphasis is on advances applicable to large scale systems with the connection between the numerics and the physics of the code stressed. All aspects of a working code are discussed including such topics as initialization, boundary conditions, grid generation in addition to algorithmic advances. One sometimes uses a time dependent method as an iteration procedure to reach a steady state solution. Work in accelerating the convergence to the steady state is also surveyed.

Turkel, E.↗
NASA NTRS1985

Quantum noise and the threshold of hearing

It is argued that the sensitivity of the ear reaches a limit imposed by the uncertainty principle. This is possible only if the receptor cell holds the detector elements in a special nonequilibrium state which has the same noise characteristics as a ground (T = 0 K) state. To accomplish this 'active cooling' the molecular dynamics of the system must maintain quantum mechanical coherence over the time scale of the measurement.

Bialek, W.↗
NASA NTRS1987

Numerical simulations of the subsynoptic features associated with the AVE-SESAME I case. I - The preconvective environment

The extensive diagnostic calculations made possible by the AVE-SESAME I database are used in combination with numerical simulations from the Mesoscale Atmospheric Simulation System (MASS) model to examine the dynamics of the meso-alpha-scale features during the preconvective period from 1130 to 2030 UTC on April 10, 1979. The version of the MASS model used in this investigation is presented, and an overview of the general synoptic conditions present at the time of model initialization is presented along with the data used to initialize the model. The dynamical processes present in the numerical simulations are presented and compared with analyses of the observational data from this and other investigations of this case. The relative importance of the adiabatic and diabatic processes in creating and then initiating the release of the convective instability is discussed.

Zack, John W.↗
NASA NTRS2010

Methods and apparatus for determining cardiac output

The present invention provides methods and apparatus for determining a dynamical property of the systemic or pulmonary arterial tree using long time scale information, i.e., information obtained from measurements over time scales greater than a single cardiac cycle. In one aspect, the invention provides a method and apparatus for monitoring cardiac output (CO) from a single blood pressure signal measurement obtained at any site in the systemic or pulmonary arterial tree or from any related measurement including, for example, fingertip photoplethysmography.According to the method the time constant of the arterial tree, defined to be the product of the total peripheral resistance (TPR) and the nearly constant arterial compliance, is determined by analyzing the long time scale variations (greater than a single cardiac cycle) in any of these blood pressure signals. Then, according to Ohm's law, a value proportional to CO may be determined from the ratio of the blood pressure signal to the estimated time constant. The proportional CO values derived from this method may be calibrated to absolute CO, if desired, with a single, absolute measure of CO (e.g., thermodilution). The present invention may be applied to invasive radial arterial blood pressure or pulmonary arterial blood pressure signals which are routinely measured in intensive care units and surgical suites or to noninvasively measured peripheral arterial blood pressure signals or related noninvasively measured signals in order to facilitate the clinical monitoring of CO as well as TPR.

Cohen, Richard J.↗