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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Slow dynamics in a single bead with mechanical conditioning and transient heating

The contact stiffness of an aluminum bead confined between two slabs diminishes upon mechanical conditioning, and then recovers like log(t) after the conditioning ceases. Here that structure is evaluated for its response to transient heating and cooling, with and without accompanying conditioning vibrations. It is found that, under heating or cooling alone, stiffness changes are mostly consistent with temperature dependent material moduli; there is little or no slow dynamics. Hybrid tests in which vibration conditioning is followed by heating or cooling lead to recoveries that begin like log(t) and then become more complex. On subtracting the known response to heating or cooling alone we discern the influence of higher or lower temperatures on slow dynamic recovery from vibrations. It is found that heating accelerates the initial log(t) recovery, but by an amount more than predicted by an Arrhenius model of thermally activated barrier penetrations. Furthermore, transient cooling has no discernable effect, in contrast to the Arrhenius prediction that it slows recovery.

36 MATERIALS SCIENCE↗
DOE OSTI2025

CFD modeling of natural circulation in LiCl-KCl molten salt closed loop

Characterizing flow within a molten salt closed-loop system is crucial for assessing system requirements, evaluating performance, and identifying potential flaws. Direct flow measurement using instrumentation is challenging due to extreme environmental conditions and the limitations associated with measuring molten salt flow under natural convection. Here, this study aims to provide comprehensive insights into the thermal-hydraulic behavior of a closed loop, with a particular focus on temperature distribution and velocity prediction. The Computational Fluid Dynamics (CFD) model demonstrated the capability to effectively simulate and predict both temperature distributions and flow velocities within the molten salt loop. The CFD model's predictive capability was validated by its ability to replicate temperature measurements under varying boundary conditions. The analysis revealed that the CFD model tends to underpredict temperatures in the cold leg and overpredict them in the hot leg, highlighting the need for continuous model refinement and acknowledging the limitations of using a steady-state approach. Furthermore, the potential of using external temperature measurements to estimate internal molten salt temperatures and predict flow velocity was explored, revealing that this approach could introduce up to a 5.5% error in flow velocity calculations. Line probes mapping temperature distributions across the tube's cross-section and molten salt provided valuable insights into temperature gradients, emphasizing the need for a thermal conductivity equation for molten salt with lower uncertainty to achieve more accurate temperature predictions of the system.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1995

High Temperature Slow Crack Growth of Si3N4 Specimens Subjected to Uniaxial and Biaxial Dynamic Fatigue Loading Conditions

The slow crack growth of a hot-pressed silicon nitride was determined at 1300 C in air using dynamic fatigue testing under both uniaxial and biaxial stress states. Good agreement in fatigue parameter exists between the data obtained from uniaxial and biaxial loading conditions. A reasonable prediction of dynamic fatigue from one stress state to another was made using the recently developed CARES/LIFE computer code.

Choi, Sung R.↗
NASA NTRS1999

Sampling Soil for Characterization and Site Description

The sampling scheme for soil characterization within the GLOBE program is uniquely different from the sampling methods of the other protocols. The strategy is based on an understanding of the 5 soil forming factors (parent material, climate, biota, topography, and time) at each study site, and how each of these interact to produce a soil profile with unique characteristics and unique input and control into the atmospheric, biological, and hydrological systems. Soil profile characteristics, as opposed to soil moisture and temperature, vegetative growth, and atmospheric and hydrologic conditions, change very slowly, depending on the parameter being measured, ranging from seasonally to many thousands of years. Thus, soil information, including profile description and lab analysis, is collected only one time for each profile at a site. These data serve two purposes: 1) to supplement existing spatial information about soil profile characteristics across the landscape at local, regional, and global scales, and 2) to provide specific information within a given area about the basic substrate to which elements within the other protocols are linked. Because of the intimate link between soil properties and these other environmental elements, the static soil properties at a given site are needed to accurately interpret and understand the continually changing dynamics of soil moisture and temperature, vegetation growth and phenology, atmospheric conditions, and chemistry and turbidity in surface waters. Both the spatial and specific soil information can be used for modeling purposes to assess and make predictions about global change.

Levine, Elissa↗
NASA NTRS1991

Dynamic mechanical properties of N-phenylnadimide modified PMR polyimide composites

Temperature-frequency dependence of alpha, beta, and gamma transitions was determined using a Rheometrics dynamic spectrometer on a series of unidirectional Celion 6000/N-phenylnadimide (PN) modified PMR polyimide composites. The objective was to see if any correlations exist between crosslinked network structure and dynamic mechanical properties. Variation in crosslinked network structures was achieved by altering the polyimide formulation through addition of various quantities of PN into the standard PMR-15 composition. As a control, PMR-15 composite system exhibited well-defined alpha, beta, and gamma transitions in the regions of 360, 100, and -120 C, respectively. Their activation energies were estimated to be 232, 60, and 14 kcal/mole, respectively. Increasing the amount of PN concentration caused lowering of the activation energies of the three relaxations, a decrease of the glass transition temperature, and increasing intensities of the three damping peaks, compared to the control PMR-15 counterpart. These dynamic mechanical responses were in agreement with formation of a more flexible copolymer from PN and PMR-15 prepolymer.

Pater, Ruth H.↗
DOE OSTI2025

Integration of a grey-box refrigerated case model in EnergyPlus via Python plugin

Commercial buildings, in particular grocery stores (due mainly to their large refrigeration load), provide opportunities for energy cost reductions. Grocery stores could offer substantial load flexibility to the power grid through participation in demand response programs because of their usage patterns and relatively high energy intensity. This load flexibility could come from modifying the control of heating, ventilation, and air conditioning (HVAC) systems, refrigeration systems, or both. Although estimation of the HVAC system’s load flexibility potential is relatively targeted in the literature, estimating load flexibility of refrigeration systems is nascent and has been a challenge, in part because of the lack of proper simulation tools that capture the dynamics in the refrigeration cases. The existing refrigerated case model within EnergyPlus, a whole building energy simulation program, assumes a constant case temperature throughout the simulation period and does not explicitly model the cycling of the compressor serving the refrigerated case. In addition, it does not encompass modeling of temperatures of the product inside the refrigerated case. This difference between modeled and actual operation can be a barrier to the development of demand control algorithm and accurate analysis of load flexibility potential. In this paper, we present a grey-box model for modeling refrigerated cases in grocery stores, which include medium temperature and low temperature. Four cases are modeled; two are low-temperature closed cases and two are medium-temperature cases with one closed and one open. Data from an experimental facility are used to train and test the models. Results demonstrate the efficacy of the grey-box models in predicting the temperatures. This model is integrated into EnergyPlus to capture the dynamic effects of case temperature on the environment and enhance the calculation of sensible and latent heat exchange with the environment (case credits). These enhancements can be leveraged more broadly to model advanced refrigeration controls such as defrost, develop and test unique algorithms that could affect refrigeration interactions with HVAC, and refine store design for any commercial building with refrigeration.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

Dynamic Nanoscale Spatial Heterogeneity in a Perovskite-to-Brownmillerite Topotactic Phase Transformation

Phase transitions are omnipresent in modern condensed matter physics and its applications. In solids, first-order phase transformations typically occur by nucleation and growth under nonequilibrium conditions. Under constant external conditions, e.g., constant annealing temperature and pressure, the nucleation and growth dynamics are often thought of as spatially and temporally independent. Here, in situ Bragg X-ray photon correlation spectroscopy (XPCS) reveals nanoscale spatial and dynamical heterogeneity in the perovskite-to-brownmillerite topotactic phase transformation in La 0.7 Sr 0.3 CoO 3 thin films annealed under constant reducing conditions over a time span of multiple hours. Specifically, a time scale associated with domain growth remains stable, with a corresponding domain wall speed of v d = 6 ± 0.5 × 10 –4 nm/s (2 ± 0.2 nm/h), while a slower time scale, associated with temperature-driven depinning of domains, leads to accelerating dynamics with time scales following an aging power law with exponent −2.2 ± 0.5. This experiment demonstrates that Bragg XPCS is a powerful tool to study nanoscale dynamics in structural phase transformations, with the ability to extract quantitative average values related to nanodomain motion in situ. Furthermore, the results are relevant for phase engineering of phase-change devices, as they show that nanoscale dynamics, linked to domain and domain-wall motion, can continuously evolve and speed up with time, even hours after the initiation of the phase transformation, with potential repercussions on electrical performance.

X-ray photon correlation spectroscopy↗
NASA NTRS2018

Disentangling Climate and Disturbance Effects on Regional Vegetation Greening Trends

Productivity of northern latitude forests is an important driver of the terrestrial carbon cycle and is already responding to climate change. Studies ofthe satellite-derived Normalized Difference VegetationIndex (NDVI) for northern latitudes indicate recent changes in plant productivity. These detected greening and browning trends are often attributedto a lengthening of the growing season from warming temperatures. Yet, disturbance-recovery dynamics are strong drivers of productivity and can mask direct effects of climate change. Here, we analyze 1-km resolution NDVI data from 1989to 2014 for the northern latitude forests of the Greater Yellowstone Ecosystem for changes in plant productivity to address the following questions:(1) To what degree has greening taken place in the GYE over the past three decades? and (2) What is the relative importance of disturbance and climate in explaining NDVI trends? We found that the spatial extents of statistically significant productivity trends were limited to local greening and browning areas. Disturbance history, predominately fire disturbance, was a major driver of these detected NDVI trends. After accounting for fire-,insect-, and human-caused disturbances, increasing productivity trends remained. Productivity of northern latitude forests is generally considered temperature-limited; yet, we found that precipitation was a key driver of greening in the GYE.

Disturbance↗
NASA NTRS1998

Thermomechanical Fatigue Durability of T650-35/PMR-15 Sheet Molding Compound

Although polyimide based composites have been used for many years in a wide variety of elevated temperature applications, very little work has been done to examine the durability and damage behavior under more prototypical thermomechanical fatigue (TMF) loadings. Synergistic effects resulting from simultaneous temperature and load cycling can potentially lead to enhanced, if not unique, damage modes and contribute to a number of nonlinear deformation responses. The goal of this research was to examine the effects of a TMF loading spectrum, representative of a gas turbine engine compressor application, on a polyimide sheet molding compound (SMC). High performance SMCs present alternatives to prepreg forms with great potential for low cost component production through less labor intensive, more easily automated manufacturing. To examine the issues involved with TMF, a detailed experimental investigation was conducted to characterize the durability of a T650-35/PMR-15 SMC subjected to TMF mission cycle loadings. Fatigue damage progression was tracked through macroscopic deformation and elastic stiffness. Additional properties, such as the glass transition temperature (T(sub g) and dynamic mechanical properties were examined. The fiber distribution orientation was also characterized through a detailed quantitative image analysis. Damage tolerance was quantified on the basis of residual static tensile properties after a prescribed number of TMF missions. Detailed microstructural examinations were conducted using optical and scanning electron microscopy to characterize the local damage. The imposed baseline TMF missions had only a modest impact on inducing fatigue damage with no statistically significant degradation occurring in the measured macroscopic properties. Microstructural damage was, however, observed subsequent to 100 h of TMF cycling which consisted primarily of fiber debonding and transverse cracking local to predominantly transverse fiber bundles. The TMF loadings did introduce creep related effects (strain accumulation) which led to rupture in some of the more aggressive stress scenarios examined. In some cases this creep behavior occurred at temperatures in excess of 150 C below commonly cited values for T(sub g). Thermomechanical exploratory creep tests revealed that the SMC was subject to time dependent deformation at stress/temperature thresholds of 150 MPa/230 C and 170 MPa/180 C.

Castelli, Michael G.↗
DOE OSTI2025

Quantum Ornstein-Zernike theory for two-temperature two-component plasmas

Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. In this state, density functional theory molecular dynamic simulation is the state of the art for modeling bulk material properties. We construct a statistical mechanics model for the two temperature limit that is theoretically consistent with the molecular dynamics method. We proceed to derive the electron-ion multi-temperature quantum Ornstein-Zernike equations for the first time. This allows the construction of a two-temperature two-component plasma model using the average atom from which we can compute bulk material properties at a fraction of the computation time of the two-temperature density functional theory simulation. The accuracy of the model is benchmarked against ion pair correlation and self-diffusion results from ab initio simulation. Here, we proceed to compute the viscosity and ion thermal conductivity as a function of both ion and electron temperature.

Ab initio molecular dynamics↗
DOE OSTI2020

Correlation between backbone and pyridine dynamics in poly(2-vinyl pyridine)/silica polymer nanocomposites

Polymer segmental dynamics in polymer nanocomposites (PNCs) can be significantly perturbed from bulk and underly macroscopic material properties such as mechanical enhancements and improved small molecule transport, but fundamental studies are necessary to further understand this concept. To elucidate a mechanistic description of this perturbation and isolate different molecular motions, we present quasi-elastic neutron scattering (QENS) measurements on PNCs with attractive interactions comprised of colloidal silica nanoparticles (NPs) uniformly dispersed in poly(2-vinyl pyridine) (P2VP) with and without backbone deuteration. Measurements of fully-protonated P2VP probe the dynamics of both the polymer backbone and pyridine pendant group, whereas measurements of backbone deuterated P2VP isolate the dynamics of only the pyridine ring. On the small length scales (~1 nm) and fast time scales (~1 ns) captured by QENS, we show that the backbone and pyridine ring dynamics are highly coupled at high temperature and both are slowed by about 35% relative to neat polymer in 25 vol% PNCs. This observation implies that the backbone and pendant interfacial dynamics are perturbed similarly in PNCs, which further develops our fundamental understanding of microscopic properties in PNCs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Direct Measurement of the Selective Microwave-Induced Heating of Agglomerates of Dipolar Molecules: The Origin of and Parameters Controlling a Microwave Specific Superheating Effect

Agglomerates of polar molecules in nonpolar solvents are selectively heated by microwave radiation. The magnitude of the selective heating was directly measured by using the temperature dependence of the intensities of the Stokes and anti-Stokes bands in the Raman spectra of p-nitroanisole (pNA) and mesitylene. Under dynamic heating conditions, a large apparent temperature difference (ΔT) of over 100 °C was observed between the polar pNA solute and the nonpolar mesitylene solvent. This represents the first direct measurement of the selective microwave heating process. The magnitude of the selective microwave heating was affected by the properties of the agglomerated pNA. As the concentration of the pNA increases, the magnitude of the selective heating of the pNA was observed to decrease. This is explained by the tendency of the pNA dipoles to orient in an antiparallel fashion in the aggregates as measured by the Kirkwood g value, which decreased with increasing concentration. This effect reduces the net dipole moment of the agglomerates, which decreases the microwave absorption. After the radiation was terminated, the effective temperature of the dipolar molecules returned slowly to that of the medium. The slow heat transfer was modeled successfully by treating the solutions as a biphasic solvent/solute system. Based on modeling and the fact that the agglomerate can be heated above the boiling temperature of the solvent, an insulating layer of solvent vapor is suggested to form around the heated agglomerate, slowing convective heat transfer out of the agglomerate. Furthermore, this is an effect unique to microwave heating.

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

Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model

A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from first-principle calculations. The calculated electron temperature-dependent parameters are used in MD-TTM simulations to study the laser metal interactions in FCC and BCC metals and the phenomenon of laser shock loading and melting. This study uses FCC Al and BCC Ta as model systems to demonstrate this capability. When subjected to short pulsed laser shocks, the dynamic failure behavior predicted using temperature-dependent parameters is compared with the experimentally reported single-crystal and nanocrystalline Al and Ta systems. The MD-TTM simulations also investigate laser ablation and melting behavior of Ta to compare with the ablation threshold reported experimentally. In conclusion, this manuscript demonstrates that integrating the temperature-dependent parameters into MD-TTM simulations leads to the accurate modeling of the laser–metal interaction and allows the prediction of the kinetics of the solid–liquid interface.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mechanistic Studies of Ligand Substitution, Linkage Isomerism, and Insertion Reactions in Electron Rich Pd(II) Complexes of a Zwitterionic Diimine Ligand

We have prepared cationic palladium complexes possessing a new zwitterionic ligand bis-N,N’–1-(2,4,6-triphenylpyridyl) oxalamide [(N ^ N)Pd(Me)(L)] + [BArF] - , (BArF=3,5-(CF 3 ) 2 C 6 H 3 , L=NCMe, CO). The structure of [(N ^ N)Pd(Me)(CO)] + [BArF] - was determined by X-ray diffraction analysis. Energy Decomposition Analysis (EDA) indi-cates this N ^ N zwitterionic ligand is more electron-donating relative to bidentate diimine ligands. Low temperature NMR analysis shows the existence of linkage isomers with the N ^ N isomer the most stable. Structures were assigned using NMR and DFT analysis. Barriers to interconversion of isomers are ΔG ‡ = 10-12 kcal/mol. Kinetics of acetoni-trile displacement from [(N ^ N)Pd(Me)(NCCH 3 )] + [BArF] - by CD 3 CN, ethylene and t Bu 3 P were measured and mechanisms of exchange determined. The ethylene complex, [(N ^ N)Pd(Me)(C 2 H 4 )] + was generated at -45 °C, and the barrier of migrato-ry insertion determined at 0 °C (ΔG ‡ = 23.4 kcal/mol) and compared to related diimine complexes. The methyl carbonyl complex undergoes migratory insertion in the presence of CO at -70 to -55 °C (ΔG ‡ = ca. 15.7 kcal/mol) to yield the acyl carbonyl complex. Furthermore, the neutral bis-trimethylsilylmethyl complex [(N ^ N)Pd(CH 2 SiMe 3 ) 2 was prepared and characterized by X-ray diffraction analysis. It displays dynamic behavior at very low temperatures in the NMR spectrum (-90 °C, ΔG ‡ =7.9 kcal/mol) which, supported by DFT analysis, is ascribed to rotation of the bulky -CH 2 SiMe 3 groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Diode laser absorption sensors for gas-dynamic and combustion flows

Recent advances in room-temperature, near-IR and visible diode laser sources for tele-communication, high-speed computer networks, and optical data storage applications are enabling a new generation of gas-dynamic and combustion-flow sensors based on laser absorption spectroscopy. In addition to conventional species concentration and density measurements, spectroscopic techniques for temperature, velocity, pressure and mass flux have been demonstrated in laboratory, industrial and technical flows. Combined with fibreoptic distribution networks and ultrasensitive detection strategies, compact and portable sensors are now appearing for a variety of applications. In many cases, the superior spectroscopic quality of the new laser sources compared with earlier cryogenic, mid-IR devices is allowing increased sensitivity of trace species measurements, high-precision spectroscopy of major gas constituents, and stable, autonomous measurement systems. The purpose of this article is to review recent progress in this field and suggest likely directions for future research and development. The various laser-source technologies are briefly reviewed as they relate to sensor applications. Basic theory for laser absorption measurements of gas-dynamic properties is reviewed and special detection strategies for the weak near-IR and visible absorption spectra are described. Typical sensor configurations are described and compared for various application scenarios, ranging from laboratory research to automated field and airborne packages. Recent applications of gas-dynamic sensors for air flows and fluxes of trace atmospheric species are presented. Applications of gas-dynamic and combustion sensors to research and development of high-speed flows aeropropulsion engines, and combustion emissions monitoring are presented in detail, along with emerging flow control systems based on these new sensors. Finally, technology in nonlinear frequency conversion, UV laser materials, room-temperature mid-IR materials and broadly tunable multisection devices is reviewed to suggest new sensor possibilities.

Non-NASA Center↗
DOE OSTI2023

Applying molecular dynamics simulations to the study of micro cold spray of yttria

Micro cold spray (MCS) is a novel manufacturing process with proven success depositing dense, thick films of technical ceramics without the need for elevated processing temperatures or chemical precursors. The process transforms a loose sub-micrometer powder into an adherent film with mechanical properties approaching that of the bulk material through a phenomenon known as room temperature impact consolidation. While this phenomenon has been demonstrated for a wide variety of ceramic materials and film substrates, yttria stands out as a material that is both well-characterized in experiments and of significant interest for industrial applications due to its excellent refractory properties. This dissertation seeks to investigate the fundamental mechanisms that enable room temperature impact consolidation by using molecular dynamics (MD) simulations of yttria particle impacts and characterizing the deformation behavior of the system.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Theoretical study of polar and global ozone changes using a coupled radiative-dynamical 2-D model

An existing 2-D model has recently been updated to incorporate ozone-temperature feedbacks with more comprehensive radiative transfer calculations and more detailed temperature data input. Researchers address the following issues: (1) given the observed temperature changes for the past eight years, quantitatively how much ozone change can be produced by the dynamical effect of the temperature change over the Arctic and Antarctic; (2) how much of the reported change in globally averaged ozone can be accounted for by temperature changes; (3) the role of the diabatic circulation changes in the lower stratosphere in determining the timing of the polar spring maximum and minimum; and (4) the role of the seasonal change in the diabatic circulation in causing the fall minimum over the Arctic and Antarctic.

Yang, H.↗
NASA NTRSDate not supplied

Unified Material-Environment Interaction Model for Binary UHTC Composites

A new model for the surface chemistry of zirconium and hafnium diborides containing silicon-carbide when exposed to high temperature conditions in air is formulated. Oxidation dynamics are simplified by considering the diffusion-limited equilibrium regime within the material at elevated temperatures. This model is first assessed against experimental mass-gain data taken from UHTC samples heated to high temperature in an oxygen environment. Then, further evaluations of the new model are conducted using hypersonic CFD simulations to analyze conditions experienced by HfB2-SiC in arc jet experiments conducted at NASA Ames Research Center. Measurements of stagnation point heat transfer and pressure are then used to calibrate the simulations. Results of coupled CFD-material response simulations are then compared to the surface temperatures measured during the Ames arc jet test. Results support the use of the proposed model while highlighting the need for improved gas-phase data on the additional constituents considered.

ultra high temperature ceramic↗