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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Fluid-phase helium: Shock-compression experiments, quantum molecular dynamics simulations, and development of an equation of state

Helium (He) plays a critical role in numerous areas ranging from the study of celestial objects like brown dwarfs and gas giants to modern-day technologies like nuclear energy and rocket propulsion. For many of these applications, it is essential to have a reliable equation of state (EOS) for He that yields an accurate representation of its thermodynamic behavior. To help constrain and develop such EOS models, we have performed a series of shock-compression experiments on cryogenic liquid He to pressures exceeding 100 GPa using a magnetically accelerated flyer plate on Sandia National Laboratories' Z-machine. We have also performed quantum molecular dynamics simulations that are consistent with our shock measurements. None of the previously available EOSs agree with our experimental and simulation results, motivating the development of a fluid-phase He EOS that we present in this study. Here, we show that our EOS yields good agreement with published data that span temperatures and pressures encountered across a diverse array of applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

A Theoretical Analysis on the Dynamic Behavior and Electromechanical Response of PZT

Piezoelectric materials are used as a power source in stockpile components for safety and reliability assurances. The objective of this project is to gain insights into the fundamental pressure-induced behavior and electromechanical response of lead zirconate titanate (PZT). Specifically, to establish the basis for an accurate, physics-based material model for robust model-based design to rapidly optimize PZT-based materials and components for performance studies. Established ab-initio methods are used to interrogate and understand the dynamic behavior of PZT as a function of composition (50/50, 65/35, 80/20, 95/5) and dopants (La, Nb) to overcome the costly and time-consuming experimental methodologies. New cold curves for pure and doped single-crystal PZT are obtained as the reference equation-of-state (EOS). A negligible change in the pressure responses was observed for the systems and strains studied. Dielectric and piezoelectric responses of pure and doped single-crystal PZT were also calculated as a function of pressure. For undoped PZT, there is a clear and orderly pressure and composition dependence. For doped PZT, there is a significant increase in the responses, but the behavior is very disordered and inconclusive.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic time-warping correction for shifts in ultrahigh resolving power ion mobility spectrometry and structures for lossless ion manipulations

Detection of arrival time shifts between ion mobility spectrometry (IMS) separations can limit achievable resolving power (Rp), particularly when multiple separations are summed or averaged, as commonly practiced. Such variations are more apparent in higher Rp measurements, and are particularly evident in long path length traveling wave structures for lossless ion manipulations (SLIM) IMS due to their typically much longer separation times. Here we explore the utility of a data processing approaches employing linear alignment (LA) and nonlinear dynamic time warping (DTW) of IMS separations to correct for variations between separations, such as due to pressure fluctuations. For multipass SLIM IMS separations, where narrow mobility range measurements have arrival times that can extend to several seconds, the LA approach effectively corrected for such variations, and significantly improvement Rp for summed separations. However, LA was much less effective for high Rp broad mobility range separations, such as obtained with multilevel SLIM IMS. Changes in IMS arrival times ions were observed to be correlated with small pressure changes, with approximately 0.6% relative arrival time shifts being common, sufficient to result in a loss of Rp for summed separations. Comparison of the approaches showed DTW alignment performed similarly to LA when used over a narrow mobility range, but was significantly better (providing narrower peaks and higher signal intensities) for wide mobility range data. We found the DTW approach increased Rp by as much as 115% for measurements in which 50 IMS separations over 2 seconds were summed, and leading to a large improvement in effective Rp. We conclude that DTW is superior to LA for ultrahigh resolution broad mobility range SLIM IMS separations, correcting for ion arrival time shifts regardless of the cause. Our tool is publicly available for use with universal ion mobility format (.UIMF) and text (.txt) files.

Data alignment, dynamic time warping, ion mobility↗
DOE OSTI2020

Two-temperature warm dense hydrogen as a test of quantum protons driven by orbital-free density functional theory electronic forces

We consider a steady-state (but transient) situation in which a warm dense aggregate is a two-temperature system with equilibrium electrons at temperature Te, ions at Ti, and Te ≠ Ti. Such states are achievable by pump–probe experiments. For warm dense hydrogen in such a two-temperature situation, we investigate nuclear quantum effects (NQEs) on structure and thermodynamic properties, thereby delineating the limitations of ordinary ab initio molecular dynamics. We use path integral molecular dynamics (PIMD) simulations driven by orbital-free density functional theory (OFDFT) calculations with state-of-the-art noninteracting free-energy and exchange-correlation functionals for the explicit temperature dependence. We calibrate the OFDFT calculations against conventional (explicit orbitals) Kohn–Sham DFT. We find that when the ratio of the ionic thermal de Broglie wavelength to the mean interionic distance is larger than about 0.30, the ionic radial distribution function is meaningfully affected by the inclusion of NQEs. Moreover, NQEs induce a substantial increase in both the ionic and electronic pressures. This confirms the importance of NQEs for highly accurate equation-of-state data on highly driven hydrogen. For Te > 20 kK, increasing Te in the warm dense hydrogen has slight effects on the ionic radial distribution function and equation of state in the range of densities considered. In addition, we confirm that compared with thermostatted ring-polymer molecular dynamics, the primitive PIMD algorithm overestimates electronic pressures, a consequence of the overly localized ionic description from the primitive scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Spontaneous imbibition in a square tube with corner films: theoretical model and numerical simulation

Spontaneous imbibition in an angular tube with corner films is a fundamental problem in many scientific and engineering processes. In this paper, a modified interacting capillary bundle model is developed to describe the liquid imbibition dynamics in a square tube with corner films. The square tube is decomposed into several interacting sub-capillaries and the local capillary pressure in each sub-capillary is derived based on the specific shape of its meniscus. The conductance of each sub-capillary is calculated using single-phase lattice Boltzmann simulation. The modified interacting capillary bundle model and color-gradient lattice Boltzmann method are used to simulate the liquid imbibition dynamics in the square tube with different fluid properties. The predictions by the modified interacting capillary bundle model match well with the lattice Boltzmann simulation results for different conditions, demonstrating the accuracy and robustness of the interacting capillary bundle model to describe the imbibition dynamics with corner films. In addition, the interacting capillary bundle model is helpful to investigate the mechanisms during spontaneous imbibition and the influences of fluid viscosity, surface tension, wetting phase contact angle and gravity on imbibition dynamics. Finally, a universal scaling law of imbibition dynamics for the main meniscus is developed and the scaling law for arc meniscus is also analyzed.

42 ENGINEERING↗
DOE OSTI2022

Dynamic compression of water to conditions in ice giant interiors

Abstract Recent discoveries of water-rich Neptune-like exoplanets require a more detailed understanding of the phase diagram of H 2 O at pressure–temperature conditions relevant to their planetary interiors. The unusual non-dipolar magnetic fields of ice giant planets, produced by convecting liquid ionic water, are influenced by exotic high-pressure states of H 2 O—yet the structure of ice in this state is challenging to determine experimentally. Here we present X-ray diffraction evidence of a body-centered cubic (BCC) structured H 2 O ice at 200 GPa and ~ 5000 K, deemed ice XIX, using the X-ray Free Electron Laser of the Linac Coherent Light Source to probe the structure of the oxygen sub-lattice during dynamic compression. Although several cubic or orthorhombic structures have been predicted to be the stable structure at these conditions, we show this BCC ice phase is stable to multi-Mbar pressures and temperatures near the melt boundary. This suggests variable and increased electrical conductivity to greater depths in ice giant planets that may promote the generation of multipolar magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Simulations of self- and Xe diffusivity in uranium mononitride including chemistry and irradiation effects

A combination of density functional theory and empirical potential atomic scale simulations have been used to determine a model for defect stability and mobility in uranium mononitride (UN), as a function of temperature (T) and N 2 partial pressure (p N 2 ). Using the model, predictions of hypo-stoichiometry under U-rich conditions compare favorably to CALPHAD calculations using the TAF-ID database. Furthermore, our predictions of U and N self-diffusivity are in good agreement with experiments carried out as a function of T at specific partial pressures under thermal equilibrium. The validated atomic scale data have then been implemented within a cluster dynamics method to simulate irradiation-enhanced defect concentrations. All defects and clusters studied have significantly enhanced concentrations, with respect to thermal equilibrium, as T is lowered. The irradiation-enhanced Xe diffusivity is compared to post-irradiation annealing and in-pile experiments. In conclusion, the contributions of various defects and clusters to non-stoichiometry, self-diffusivity, and Xe diffusivity are discussed.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

A process to verify numerical models for seismic fluid-structure interaction in advanced reactor vessels

Seismic design and qualification of a liquid-filled advanced nuclear reactor will have to account for fluid-structure interaction (FSI). Interaction between the tank, internal components, and contained liquid will rely on analysis of numerical models that must be verified and validated. Here this study demonstrates a verification process for models of a base-supported cylindrical tank by comparing numerical predictions and analytical solutions. The numerical models are consistent with the assumptions made to derive analytical solutions, namely, either a rigid or a linear elastic tank, ideal fluid, and small-amplitude, unidirectional, horizontal inputs. One software platform is used to illustrate the process. Seismic FSI analysis is performed using the Arbitrary Lagrangian-Eulerian (ALE) and Incompressible Computational Fluid Dynamics (ICFD) solvers in LS-DYNA. Reported responses are those used for design, including hydrodynamic pressures on the tank wall, shear forces and moments at the tank base, and wave heights of the contained liquid. The accuracy of the numerical results is discussed. The numerical models are verified for calculating the pressures on the tank wall and reactions at its base. Accurate simulation of wave action is challenging for both solvers. Recommendations for modeling, code development, and steps for verification are provided. Although focused on reactor vessels and one software platform, the verification process described herein is broadly applicable to liquid-filled vessels and other finite element codes.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Operando Unveiling of Hydrogen Spillover Mechanisms on Tungsten Oxide Surfaces

Hydrogen spillover is an important process in catalytic hydrogenation reactions, facilitating H 2 activation and modulating surface chemistry of reducible oxide catalysts. This study focuses on the operando unveiling of platinum-induced hydrogen spillover on monoclinic tungsten trioxide (γ-WO 3 ), employing ambient pressure X-ray photoelectron spectroscopy, density functional theory calculations and microkinetic modeling to investigate the dynamic evolution of surface states at varied temperatures. At room temperature, hydrogen spillover results in the formation of W 5+ and hydrogen intermediates (hydroxyl species and adsorbed water), facilitated by Pt metal clusters. With increasing temperature, water desorption, reverse hydrogen spillover and surface-to-bulk diffusion of hydrogen atoms compete with each other, leading initially to reoxidation and then further reduction of W atoms in the near-surface. The combined experimental results and simulations provide a comprehensive understanding of the mechanisms underlying hydrogen interaction with reducible metal oxides, lending insights of relevance to the design of enhanced hydrogenation catalysts.

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

Characterizing the Effect of Capillary Heterogeneity on Multiphase Flow Pulsation in an Intermediate–Scale Beadpack Experiment using Time Series Clustering and Frequency Analysis

An intermediate-scale beadpack drainage experiment was conducted to investigate how simple layered lamination heterogeneity affects CO 2 flow. Two simple layers of capillary barriers are manually packed in the tank and slow drainage was carried out using analog fluids to mimic the capillary- and gravity-dominated CO 2 upward migration process in deep saline aquifers. Nonwetting phase saturation time series clustering analysis and frequency analysis have been conducted on the experimental data. Additionally, modified invasion percolation numerical simulations were done on a digital model of the beadpack to compare to experimental results. Results show that capillary barriers can lead to strong pulsation behavior, which in turn can cause unexpected early breaching through other barriers. The inlet pressure is found to be able to respond to saturation changes in far regions of the domain, indicating that the wetting phase can transmit pressure changes from the other phase. Although static simulations were not able to capture all the dynamic behavior observed in the experiment, Monte Carlo composite simulation results combining many different realizations can better illustrate how the nonwetting phase will behave in the heterogeneous domain. Furthermore, our results suggest the need for CO 2 storage site selection with preference given to aquifers with more capillary barriers with finer grain sizes to avoid flow pulsation and to retard plume upward migration.

58 GEOSCIENCES↗
DOE OSTI2025

Multiple freezing–melting pathways of high-density ice through ice XXI phase at room temperature

Various metastable ice phases and their complicated transition pathways have been found by pressurization at low temperatures at which slow kinetics and high metastability are easily achieved. By contrast, such diversity is less expected at room or elevated temperatures. Here, using a combination of a dynamic diamond anvil cell and X-ray free electron laser techniques, we demonstrate that supercompressed water transforms into ice VI through multiple freezing–melting pathways at room temperature, hidden within the pressure region of ice VI. These multiple transition pathways occur via a metastable ice (more specifically, ice XXI with body-centred tetragonal structure ($I\bar{4}2d$)) discovered in this study and a metastable ice VII that exists within the pressure range of ice VI. We find that supercompressed water structurally evolves from high-density water to very-high-density water, causing multiple transition pathways. These findings provide an insight to find more metastable ice phases and their transition pathways at elevated temperatures.

Lee, Yun-Hee [Korea Research Institute of Standard↗
DOE OSTI2021

Structural investigation of three distinct amorphous forms of Ar hydrate

Three amorphous forms of Ar clathrate hydrate (pressure-amorphized, annealed and recovered) were characterized by isotope substitution ( 36 Ar) neutron diffraction and molecular dynamics and their local coordinations analyzed and compared to pure ice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Power matching to pulsed inductively coupled plasmas

Matching of power delivery to nonlinear loads in plasma processing is a continuing challenge. Plasma reactors used in microelectronics fabrication are increasingly multi-frequency and/or pulsed, producing a non-linear and, in many cases, non-steady state electrical termination that can complicate efficient power coupling to the plasma. This is particularly the case for pulsed inductively coupled plasmas where the impedance of the plasma can significantly change during the start-up-transient and undergo an E–H (capacitive-to-inductive) transition. In this paper, we discuss the results from a computational investigation of the dynamics of power matching to pulsed inductively coupled plasmas (Ar/Cl 2 mixtures of tens of mTorr pressure) using fixed component impedance matching networks and their consequences on plasma properties. In this investigation, we used set-point matching where the components of the matching network provide a best-case impedance match (relative to the characteristic impedance of the power supply) at a chosen time during the pulsed cycle. Matching impedance early during the pulse enables power to feed the E-mode, thereby emphasizing capacitive coupling and large excursions in the plasma potential. This early power coupling enables a more rapid ramp-up in plasma density while being mismatched during the H-mode later in the pulse. The early match also produces more energetic ion bombardment of surfaces. Matching late in the pulse diminishes power dissipated in the E-mode at the cost of also reducing the rate of increase in plasma density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water

The many-body dissipative particle dynamics (mDPD) is a prominent mesoscopic multiphase model for fluid transport in mesoconfinement. However, it has been a long-standing challenge for mDPD (and other multiphase-enabled DPD models) to accurately predict real-fluid static and dynamic properties simultaneously. We have developed a modified mDPD model to overcome the issue and a rigorous calibration approach that uses reference data, including experimental and/or molecular dynamics (MD) simulations to parameterise the modified mDPD for real fluids. We choose heptane as a representative example of hydrocarbon in source rocks to demonstrate the model's capability to accurately predict the equation of state (EOS), free surface tension, diffusivity, and viscosity. Our timing test shows that the modified mDPD is 400–500 times faster than its MD counterpart for simulating bulk heptane in equivalent volumes. To further demonstrate the robustness of the model, we revisited the benchmark problem of mesoscopic modelling of water, in which all the previous works on DPD reported only a limited portion of the water properties. Here, we show that the modified mDPD can provide accurate modelling of water static and dynamic properties and an EOS that matches the experimental data to a large range of confinement pressure.

42 ENGINEERING↗
DOE OSTI2022

Numerical Investigation of the Spark Discharge Process in a Crossflow

The present study numerically investigates the spark discharge process under crossflow conditions using a thermal equilibrium plasma solver that fully couples the electromagnetic physics and fluid dynamics in a computational framework. Numerical results are validated by the comparison with experimental data. Here, the spark discharge experiment is performed in a constant volume vessel using an inductive coil ignition system for automotive applications, and the evolution of the spark channel is measured using high-speed imaging. The crossflow in the gap between the spark-plug electrodes is generated by a rotating fan with two different fan speeds, and the flow velocity across the gap is characterized by particle image velocimetry (PIV) measurement. A computational fluid dynamics (CFD) solver is employed to simulate the crossflow and provide the flow field variables (velocity, pressure, temperature) to the plasma solver. The crossflow velocity predicted in the flow simulation agrees well with the PIV data in that the non-uniform velocity profiles at monitoring points are reproduced by the CFD code. With the crossflow initialization in the plasma solver, the simulated spark discharge process from the breakdown to spark discharge matches the experimental data, including the voltage and circuit waveforms and the high-speed images of the spark channel evolution. The stretch of spark channel captured by plasma simulations agrees with the measured data. The plasma simulation reveals that the mean temperature of the spark channel is maintained at 5000 K during the discharge phase, and the temperature varies along the spark channel so that the highest value is obtained at the spark root on the center electrode. Overall, the results presented in this paper are meant to provide valuable information about the properties of the plasma generated by the spark discharge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A Flux Detection Probe to Quantify Dynamic Groundwater-Surface Water Exchange in the Hyporheic Zone

A new probe was designed to quantify groundwater-surface water exchange in the hyporheic zone under dynamic stage condition. Current methods focus on either vertical pore water velocity or Darcy flux measurements. Both parameters must be understood to evaluate residence time and mass flux of constituents. Furthermore, most instruments are not well suited for monitoring instantaneous velocity or flux under dynamic exchange conditions. For this reason, the flux detection probe (FDP) was designed that employs electrogeophysical measurements to estimate in situ sediment porosity, which can be used to convert pore water velocity to Darcy flux. Dynamic pore water velocity is obtained by monitoring fluid conductivity and temperature along the FDP probe. Pressure sensors deployed at the top and bottom of the probe provide the additional information necessary to estimate vertical permeability. This study focuses on the use of a geophysical method to estimate pore water velocity, porosity, and permeability within a controlled soil column where simulated river water displaces simulated groundwater. The difference between probe derived and theoretical pore water velocity using natural tracers such as electrical conductivity and temperature was -4.9 and 3.9% for downward flow and 1.1 and 12.8% for upward flow, respectively. The difference in porosity calculated from mass and volume packed in the soil column and probe measure porosity ranged between -3.2% and 1.5%. Also, the calculated hydraulic conductivity differed from probe derived values by -8.9%.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

One-dimensional temperature measurement of supersonic jet flow by resonantly ionized photoemission thermometry of molecular nitrogen

As the field of fluid dynamics progresses, the demand for sophisticated diagnostic methods to accurately assess flow conditions rises. In this work, resonantly ionized photoemission thermometry (RIPT) has been used to directly target and ionize diatomic nitrogen (N 2 ) to measure one-dimensional (1D) temperature profiles in a supersonic jet flow. This technique can be considered non-intrusive as the premise uses resonantly enhanced multiphoton ionization (REMPI) to target molecular nitrogen. This resonance excites N 2 into absorption bands of the P, Q, and R rotational branches of N 2 ( b 1 Π u ). The ideal (3 + 1) REMPI scheme excites from the ground state and ionizes N 2 ( b 1 Π u ← X 1 Σ g + ) where de-excitation results in photoemission from the first negative band of ionized N 2 + ( B 2 Σ u + → X 2 Σ g + ) as nitrogen returns to the ground state. The resulting emission can be observed using an intensified camera, thus permitting inference of the rotational temperature of ground-state molecular nitrogen. A linearly regressive Boltzmann distribution is applied based on previous calibration data for this technique to quantify the temperature along the ionized line. This work applies this technique to a pure N 2 supersonic jet in cross-flow and counter-flow orientations to demonstrate N 2 RIPT’s applications in a supersonic flow. Temperature variations are observed at different locations downstream of the exit in cross-flow, and axisymmetric in counter-flow, to generate profiles characterizing the flow dynamics. Due to the collisional effects resulting from the number density of N 2 at higher pressures, a (3 + 2) REMPI scheme is observed throughout this text.

Clark, Aleksander (ORCID:0009000855600042)↗