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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization

Here, in this work, the melting phase transitions of Fe n nanoclusters with 10 ≤ n ≤ 100 atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower temperatures than core melting. Surface and core melting points and energetic melting points (temperatures of maximum heat capacity, C v ) are calculated for all cluster sizes. Melting properties are found to be strong functions of cluster structure. Cluster sizes with closed-shell structures always have first-order-like phase transitions. Almost one-third of cluster sizes in the analyzed range exhibit second-order-like phase transitions due to the presence of multiple structural configurations close in energy. 1-shell clusters with one to a few more atoms than a neighboring closed-shell structure have very low surface melting points and very high energetic melting points compared to their closed-shell counterparts. In clusters above 50 atoms with certain core structures, melting of the surface before the core was observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Tetragonal Kondo Insulator EuCd 2 Sb 2 Discovered via High Pressure High Temperature Synthesis

Abstract Magnetic and electronic properties of quantum materials heavily rely on the crystal structure even in the same chemical compositions. In this study, it is demonstrated that a layered tetragonal EuCd 2 Sb 2 structure can be obtained by treating bulk trigonal EuCd 2 Sb 2 under high pressure (6 GPa) and high temperature (600 °C). Magnetization measurements of the newly formed layered tetragonal EuCd 2 Sb 2 confirm an antiferromagnetic ordering with Neel temperature ( T N ) around 16 K, which is significantly higher than that ( T N ≈ 7 K) of trigonal EuCd 2 Sb 2 , consistent with heat capacity measurements. Moreover, bad metal behavior is observed in the temperature dependence of the electrical resistivity and the resistivity shows a dramatic increase around the Neel temperature. Electronic structure calculations with local density approximation dynamic mean–field theory (LDA+DMFT) show that this material is strongly correlated with well‐formed large magnetic moments, due to Hund's coupling, which is known to dramatically suppress the Kondo scale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Iron surface corrosion in supercritical CO2 at atomic scale investigated by molecular dynamics simulations

Understanding the corrosion behavior of steels in supercritical carbon dioxide (S-CO2) is essential for ensuring the safe application of S-CO2 as a heat-transfer fluid in high-temperature energy systems, including advanced nuclear reactors. In this work, molecular dynamics (MD) simulations using ReaxFF potential are performed to explore the atomic-scale corrosion mechanisms of body-centered cubic iron (BCC-Fe) in S-CO2. The results show that CO2 molecules in S-CO2 decompose at the Fe surface, generating free C and O atoms that form Fe-C and Fe-O bonds and subsequently produce oxides and carbides. Concurrently, Fe atoms dissolve from the surface and diffuse into the S-CO2 region, resulting in interdiffusion of Fe, C and O atoms at the interface. The corrosion-layer thickness calculations show that high pressure and temperature induced by S-CO2 have stronger effects than surface orientation on the corrosion process. In addition, surface Fe atoms undergo substantial displacement under S-CO2 exposure, further accelerating corrosion. When a radiation-induced void is introduced near the Fe surface, the corrosion is enhanced. The void-matrix interface expands the reaction surface area and simultaneously induces corrosion reactions inside the bulk, resulting in a deeper penetration of C and O and thicker corrosion layers. All these results indicate that high-temperature, high-pressure and radiation-induced voids can seriously affect the corrosion of Fe in S-CO2, and must be considered to better use S-CO2 in nuclear facilities.

Li, Wenhua↗
NASA NTRS1989

Effects from the coupling from below on the lower thermosphere dynamics

Results of wind measurements at the midlatitude ionospheric D region are presented. The wind regime of the lower thermosphere is rather sensitive to stratospheric temperature variations, especially to sudden stratospheric warmings. The longitudinal effect in D region dynamics was revealed on the basis of simultaneous wind measurements at some points located practically at the same latitude but in different climatic regions. The distance differences are observed in the statistical distributions of wind parameters, during winter the average zonal wind speed over East Siberia was about twice that over Central Europe, and the semidiurnal zonal tide is weaker over East Siberia. The data on the seasonal reconstruction of circulation and the response of the D region wind field to the stratospheric warmings depend on the intensity and locations of stratospheric disturbances in relation to the observatory. These experimental facts are interpreted as a meteorological control of the D region and as a dependence of the lower thermosphere dynamics on the conditions of dissipation of internal waves propagating from the troposphere and stratosphere.

Kazimirovsky, E. S.↗
NASA NTRS2005

North Pacific Cloud Feedbacks Inferred from Synoptic-Scale Dynamic and Thermodynamic Relationships

This study analyzed daily satellite cloud observations and reanalysis dynamical parameters to determine how mid-tropospheric vertical velocity and advection over the sea surface temperature gradient control midlatitude North Pacific cloud properties. Optically thick clouds with high tops are generated by synoptic ascent, but two different cloud regimes occur under synoptic descent. When vertical motion is downward during summer, extensive stratocumulus cloudiness is associated with near surface northerly wind, while frequent cloudless pixels occur with southerly wind. Examinations of ship-reported cloud types indicates that midlatitude stratocumulus breaks up as the the boundary level decouples when it is advected equatorward over warmer water. Cumulus is prevalent under conditions of synoptic descent and cold advection during winter. Poleward advection of subtropical air over colder water causes stratification of the near-surface layer that inhibits upward mixing of moisture and suppresses cloudiness until a fog eventually forms. Averaging of cloud and radiation data into intervals of 500-hPa vertical velocity and advection over the SST gradient enables the cloud response to changes in temperature and the stratification of the lower troposphere to be investigated independent of the dynamics.

Norris, Joel R.↗
NASA NTRS2010

Advanced Stirling Convertor Testing at NASA Glenn Research Center

The NASA Glenn Research Center (GRC) has been testing high-efficiency free-piston Stirling convertors for potential use in radioisotope power systems (RPSs) since 1999. The current effort is in support of the Advanced Stirling Radioisotope Generator (ASRG), which is being developed by the U.S. Department of Energy (DOE), Lockheed Martin Space Systems Company (LMSSC), Sunpower, Inc., and the NASA GRC. This generator would use two high-efficiency Advanced Stirling Convertors (ASCs) to convert thermal energy from a radioisotope heat source into electricity. As reliability is paramount to a RPS capable of providing spacecraft power for potential multi-year missions, GRC provides direct technology support to the ASRG flight project in the areas of reliability, convertor and generator testing, high-temperature materials, structures, modeling and analysis, organics, structural dynamics, electromagnetic interference (EMI), and permanent magnets to reduce risk and enhance reliability of the convertor as this technology transitions toward flight status. Convertor and generator testing is carried out in short- and long-duration tests designed to characterize convertor performance when subjected to environments intended to simulate launch and space conditions. Long duration testing is intended to baseline performance and observe any performance degradation over the life of the test. Testing involves developing support hardware that enables 24/7 unattended operation and data collection. GRC currently has 14 Stirling convertors under unattended extended operation testing, including two operating in the ASRG Engineering Unit (ASRG-EU). Test data and high-temperature support hardware are discussed for ongoing and future ASC tests with emphasis on the ASC-E and ASC-E2.

Wilson, Scott D.↗
NASA NTRS2020

Surface melting over the Greenland ice sheet from enhanced resolution passive microwave brightness temperatures (1979–2019)

Surface melting is a major component of the Greenland ice sheet (GrIS) surface mass balance, affecting sea level rise through direct runoff and the modulation on ice dynamics and hydrological processes, supraglacially, englacially and subglacially. Passive microwave (PMW) brightness temperature observations are of paramount importance in studying the spatial and temporal evolution of surface melting in view of their long temporal coverage (1979–to date) and high temporal resolution (daily). However, a major limitation of PMW datasets has been the relatively coarse spatial resolution, being historically of the order of tens of kilometres. Here, we use a newly released passive microwave dataset (37 GHz, horizontal polarization) made available through the NASA MeASUREs program to study the spatiotemporal evolution of surface melting over the GrIS at an enhanced spatial resolution of 3.125 Km. We assess the outputs of different detection algorithms through data collected by Automatic Weather Stations (AWS) and the outputs of the MAR regional climate model. We found that surface melting is well captured using a dynamic algorithm based on the outputs of MEMLS model, capable to detect sporadic and persistent melting. Our results indicate that, during the reference period 1979–2019 (1988–2019), surface melting over the GrIS increased in terms of both duration, up to ~4.5 (2.9) days per decade, and extension, up to 6.9 % (3.6 %) of the GrIS surface extent per decade, according to the MEMLS algorithm. Furthermore, the melting season has started up to ~4 (2.5) days earlier and ended ~7 (3.9) days later per decade. We also explored the information content of the enhanced resolution dataset with respect to the one at 25 km and MAR outputs through a semi-variogram approach. We found that the enhanced product is more sensitive to local scale processes, hence confirming the potential interest of this new enhanced product for studying surface melting over Greenland at a higher spatial resolution than the historical products and monitor its impact on sea level rise. This offers the opportunity to improve our understanding of the processes driving melting, to validate modelled melt extent at high resolution and potentially to assimilate this data in climate models.

Surface melting↗
DOE OSTI2020

Raman studies of hydrogen trapped in As 4 O 6 ·2H 2 at high pressure and low temperature

In this work, Raman spectroscopic measurements of the arsenolite–hydrogen inclusion compound As 4 O 6 ·2H 2 were performed in diamond anvil cells at high pressure and variable temperature down to 80 K. The experimental results were complemented by ab initio molecular dynamics simulations and phonon calculations. Observation of three hydrogen vibrons in As 4 O 6 ·2H 2 is reported in the entire temperature and pressure range studied (up to 24 GPa). While the experiments performed with protium and deuterium at variable temperatures allowed for the assignment of two vibrons as Q 1 (1) and Q 1 (0) transitions of ortho and para spin isomers of hydrogen trapped in the inclusion compound, the origin of the third vibron could not be unequivocally established. Low-temperature spectra revealed that the lowest-frequency vibron is actually composed of two overlapping bands of A g and T 2g symmetries dominated by H 2 stretching modes as predicted by our previous density functional theory calculations. We observed low-frequency modes of As 4 O 6 ·2H 2 vibrations dominated by H 2 “librations,” which were missed in a previous study. A low-temperature fine structure was observed for the J = 0 → 2 and J = 1 → 3 manifolds of hydrogen trapped in As 4 O 6 ·2H 2 , indicating the lifting of degeneracy due to an anisotropic environment. A non-spherical distribution was captured by molecular dynamics simulations, which revealed that the trajectory of H 2 molecules is skewed along the crystallographic $\langle$111$\rangle$ direction. Last but not least, low-temperature synchrotron powder x-ray diffraction measurements on As 4 O 6 ·2H 2 revealed that the bulk structure of the compound is preserved down to 5 K at 1.6 GPa.

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

Probing the Impact of Vacancy Diffusion on Void Dynamics at the Lithium Metal–Solid Electrolyte Interface

Lithium (Li) metal-based solid-state batteries (SSBs) are considered promising candidates for next-generation energy storage due to their superior energy density and enhanced safety compared to conventional Li-ion systems. However, their practical application is limited by challenges such as void formation at the Li-solid electrolyte (SE) interface, which disrupts ion transport and accelerates interfacial degradation. This work investigates how the coupled effects of electro-dissolution kinetics and surface diffusion at the Li metal surface govern the evolution of interfacial morphology during stripping. This work examines the influence of three distinct surface diffusion modes, which are terrace diffusion, step diffusion, and interlayer diffusion, on maintaining interfacial stability. In addition, how the dominant surface diffusion mechanism can overcome the contact loss due to high reaction kinetics is explored. Furthermore, the roughness of the Li metal anode surface is quantified, and the influence of different diffusion mechanisms on the evolution of the dynamic solid–solid interface is examined. The critical role of temperature in enhancing Li surface diffusivity and expanding the regime of stable contact is highlighted. By identifying distinct regimes of interface stability, this study analyzes how non-uniform electrochemical dynamics dictate void morphology evolution and interfacial contact. These insights offer guiding principles for engineering robust Li–SE interfaces in SSBs.

lithium metal anode↗
DOE OSTI2022

Effect of fuel composition and EGR on spark-ignited engine combustion with LPG fueling: Experimental and numerical investigation

This paper presents an experimental and numerical investigation of a spark-ignited (SI) cooperative fuel research (CFR) engine fueled with different liquefied petroleum gas (LPG) fuels and exhaust gas recirculation (EGR). Here, the effects of LPG fuel composition on engine combustion characteristics are initially evaluated at two different compression ratios (CR). Results show normal combustion at CR 7 and heavy knocking combustion at CR 10 for all the tested fuels, with a more substantial impact for the LPG fuel with high proportions of n-butane species. The Livengood-Wu (LW) integral method is then used to analyze the knock occurrence risk of individual fuel based on the reactivity of the tested fuels. The introduction of EGR then demonstrates the potential of knock intensity reduction below the borderline knock limit. A zonal-based kinetic interactions study is also performed to understand the knock mitigation effectiveness of EGR over the pressure–temperature domain relevant to SI engine operation. Finally, a multidimensional, computational fluid dynamics (CFD) simulation model is shown to predict the LPG combustion characteristics and presents the evolution of in-cylinder temperature and chemical species to demonstrate the development of end-gas autoignition events without and with EGR.

02 PETROLEUM↗
DOE OSTI2024

Systematic Underestimation of Canopy Conductance Sensitivity to Drought by Earth System Models

The response of vegetation canopy conductance (g c ) to changes in moisture availability ($γ^{m}_{gc}$) is a major source of uncertainty in climate projections. While vegetation typically reduces stomatal conductance during drought, accurately modeling how and to what degree stomata respond to changes in moisture availability at global scales is particularly challenging, because no global scale g c observations exist. Here, we leverage a collection of satellite, reanalysis and station-based near-surface air and surface temperature estimates, which are physically and statistically linked to $γ^{m}_{gc}$ due to the local cooling effect of g c through transpiration, to develop a novel emergent constraint of $γ^{m}_{gc}$ in an ensemble of Earth System Models (ESMs). We find that ESMs systematically underestimate $γ^{m}_{gc}$ by ~33%, particularly in grasslands, croplands, and savannas in semi-arid and bordering regions of the Central United States, Central Europe, Southeastern South America, Southern Africa, Eastern Australia, and parts of East Asia. We show that this underestimation occurs because ESMs inadequately reduce g c when soil moisture decreases. As g c controls carbon, water and energy fluxes, the misrepresentation of modeled $γ^{m}_{gc}$ contributes to biases in ESM projections of gross primary production, transpiration, and temperature during droughts. Our results suggest that the severity and duration of droughts may be misrepresented in ESMs due to the impact of sustained g c on both soil moisture dynamics and the biosphere-atmosphere feedbacks that affect local temperatures and regional weather patterns.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1987

The influence of lower stratospheric forcing on the October Antarctic ozone decrease

A pattern correlation is found between the 30-mb zonal average ozone and temperature at 70 deg S during the October months and the 100-mb Eliassen-Palm (E-P) fluxes for the seven Septembers of 1979 to 1985, suggesting a dynamical influence on the long term trend of ozone and temperature values in the Southern Hemisphere for this period. For the August E-P fluxes and September values, this relationship is found to hold for temperature while not being strong for ozone. No explanation is found for the anomalously warm temperature values noted for both September and October 1982.

Nagatani, Ronald M.↗
DOE OSTI2020

Effective field theory for quasicrystals and phasons dynamics

We build an effective field theory (EFT) for quasicrystals -- aperiodic incommensurate lattice structures -- at finite temperature, entirely based on symmetry arguments and a well-define action principle. By means of Schwinger-Keldysh techniques, we derive the full dissipative dynamics of the system and we recover the experimentally observed diffusion-to-propagation crossover of the phason mode. From a symmetry point of view, the diffusive nature of the phason at long wavelengths is due to the fact that the internal translations, or phason shifts, are symmetries of the system with no associated Noether currents. The latter feature is compatible with the EFT description only because of the presence of dissipation (finite temperature) and the lack of periodic order. Finally, we comment on the similarities with certain homogeneous holographic models and we formally derive the universal relation between the pinning frequency of the phonons and the damping and diffusion constant of the phason.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quantum simulation of exact electron dynamics can be more efficient than classical mean-field methods

Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree–Fock and density functional theory but offer higher accuracy. Accordingly, quantum computers have been predominantly regarded as competitors to only the most accurate and costly classical methods for treating electron correlation. However, here we tighten bounds showing that certain first-quantized quantum algorithms enable exact time evolution of electronic systems with exponentially less space and polynomially fewer operations in basis set size than conventional real-time time-dependent Hartree–Fock and density functional theory. Although the need to sample observables in the quantum algorithm reduces the speedup, we show that one can estimate all elements of the k-particle reduced density matrix with a number of samples scaling only polylogarithmically in basis set size. We also introduce a more efficient quantum algorithm for first-quantized mean-field state preparation that is likely cheaper than the cost of time evolution. We conclude that quantum speedup is most pronounced for finite-temperature simulations and suggest several practically important electron dynamics problems with potential quantum advantage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Leveraging Optimal Sparse Sensor Placement to Aggregate a Network of Digital Twins for Nuclear Subsystems

Nuclear power plants (NPPs) require continuous monitoring of various systems, structures, and components to ensure safe and efficient operations. The critical safety testing of new fuel compositions and the analysis of the effects of power transients on core temperatures can be achieved through modeling and simulations. They capture the dynamics of the physical phenomenon associated with failure modes and facilitate the creation of digital twins (DTs). Accurate reconstruction of fields of interest (e.g., temperature, pressure, velocity) from sensor measurements is crucial to establish a two-way communication between physical experiments and models. Sensor placement is highly constrained in most nuclear subsystems due to challenging operating conditions and inherent spatial limitations. This study develops optimized data-driven sensor placements for full-field reconstruction within reactor and steam generator subsystems of NPPs. Optimized constrained sensors reconstruct field of interest within a tri-structural isotropic (TRISO) fuel irradiation experiment, a lumped parameter model of a nuclear fuel test rod and a steam generator. The optimization procedure leverages reduced-order models of flow physics to provide a highly accurate full-field reconstruction of responses of interest, noise-induced uncertainty quantification and physically feasible sensor locations. Accurate sensor-based reconstructions establish a foundation for the digital twinning of subsystems, culminating in a comprehensive DT aggregate of an NPP.

42 ENGINEERING↗
DOE OSTI2025

Critical Role of the Steric Factor in the Viscoelasticity of Vitrimers

Dynamic covalent networks (DCNs) are a promising solution to mitigate plastic-waste-related issues through improved recyclability enabled by dynamic bonds. However, our understanding of the mechanisms controlling their viscoelasticity, especially in vitrimers where bond exchange relies on associative reactions, remains limited. Here, in this study, we investigate the dynamics in model DCNs with boric ester functionalities, and the analysis of the temperature dependence of their terminal relaxation times revealed a puzzling result: extremely large Arrhenius prefactors associated with their dynamic bond rearrangement times. We ascribe this observation to the often-overlooked chemical steric factor that slows down chemical reactions, therefore decreasing the vitrimers’ bond exchange rate by many orders. The estimated steric factor of the bond exchange in our model DCNs is comparable to those observed in boronic ester exchange reactions between small molecules. Additional analysis of literature data revealed an overall low steric factor also for imine bond exchange, thus highlighting the role of this parameter in tremendously slowing down bond exchange in DCNs despite low activation energy barriers. We propose a general approach for designing vitrimers with desired viscoelastic and creep properties considering the critical role of the steric factor in bond rearrangement mechanisms, in addition to the traditionally considered activation energy and matrix properties.

Carden, Gregory P. [Univ. of Tennessee, Knoxville,↗
NASA NTRS2004

The Contribution of Dynamic Interannual Variability to Ozone Trends

At middle latitudes the total column ozone and the lower stratospheric ozone mixing ratio exhibit natural variability. Models and statistical analyses of observations such as SAGE ozone profiles and TOMS column measurements show that seasonal cycle, solar cycle, and interannual dynamical variability and dynamical phenomena such as the quasi- biennial oscillation all contribute to ozone variability. These must be accounted for when deriving ozone trends. Systematic or random changes in the atmospheric circulation may also contribute to ozone trends. It is presently unclear how much of the ozone trend derived from observations is due to changes in the chemical composition of the stratosphere and how much is due to changes in the atmospheric circulation. We are attempting to resolve this issue by comparing a twenty-five year simulation of ozone with fixed source gas boundary conditions with an identical simulation with time dependent source gas boundary conditions. Both simulations are driven with output from a general circulation model that produces realistic interannual variability in dynamical forcing. The model trend in ozone due to changes in composition is determined from the difference in these simulations. We compare these trends with trends determined from observations and model output using the same analysis techniques. Initial results emphasize the complications to attribution of observed ozone trends to dynamical and photochemical effects that are due to interrelationships between trends in transport, temperature, and photochemical effects. It may not be possible to describe the ozone trend as a superposition of dynamical and photochemical contributions.

Douglass, Anne↗
NASA NTRS2011

First Stage Solid Propellant Multiply Debris Thermal Analysis

Destruction of a solid rocket stage of a launch vehicle can create a thermal radiation hazard for an aborting crew module. This hazard was assessed for the Constellation Program (Cx) crew and launch vehicle concept. For this concept, if an abort was initiated in first stage flight, the Crew Module (CM) will separate and be pulled away from the malfunctioning launch vehicle via a Launch Abort System (LAS). Having aborted the mission, the launch vehicle will likely be destroyed via a Flight Termination System (FTS) in order to prevent it from errantly traversing back over land and posing a risk to the public. The resulting launch vehicle debris field, composed primarily of first stage solid propellant, poses a threat to the CM. The harsh radiative thermal environment, caused by surrounding burning propellant debris, may lead to CM parachute failure. A methodology, detailed herein, has been developed to address this concern and to quantify the risk of first stage propellant debris leading to the thermal demise of the CM parachutes. Utilizing basic thermal radiation principles, a software program was developed to calculate parachute temperature as a function of time for a given abort trajectory and debris piece trajectory set. Two test cases, considered worst case aborts with regard to launch vehicle debris environments, were analyzed using the simulation: an abort declared at Mach 1 and an abort declared at maximum dynamic pressure (Max Q). For both cases, the resulting temperature profiles indicated that thermal limits for the parachutes were not exceeded. However, short duration close encounters by single debris pieces did have a significant effect on parachute temperature. Therefore while these two test cases did not indicate exceedance of thermal limits, in order to quantify the risk of parachute failure due to radiative effects from the abort environment, a more thorough probability-based analysis using the methodology demonstrated herein must be performed.

Toleman, Benjamin M.↗