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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Controlling the Phase Transition in CsPbI 3 Nanowires

Cesium lead iodide (CsPbI 3 ) is a promising semiconductor with a suitable band gap for optoelectronic devices. CsPbI 3 has a metastable perovskite phase that undergoes a phase transition into an unfavorable nonperovskite phase in an ambient environment. This phase transition changes the optoelectronic properties of CsPbI 3 and hinders its potential for device applications. Therefore, it is of central importance to understand the kinetics of such instability and develop strategies to control and stabilize the perovskite phase. Here, we use ultralong CsPbI 3 nanowires as a model platform to investigate the phase transition kinetics. Our results depict the role of environmental stressors (moisture and temperature) in controlling the phase transition dynamics of CsPbI 3 , which can serve as guiding principles for future phase transition studies and the design of related photovoltaics. Furthermore, we demonstrate the controllability of phase propagation on individual nanowires by varying the moisture level and temperature.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Ab Initio Simulations of Temperature Dependent Phase Stability and Martensitic Transitions in NiTi

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. In particular, we show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing these phase transformations is discussed.

nickel titanium↗
NASA NTRS2016

Ab Initio Simulations of Phase Stability and Martensitic Transitions in NiTi

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. We show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing phase transformation temperatures is discussed.

Simulations↗
DOE OSTI2021

Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI 3 described by first-principles based tight-binding model

Halide perovskites are strongly influenced by large amplitude anharmonic lattice fluctuations at room temperature. We develop a tight binding model for dynamically disordered MAPbI$_3$ based on density functional theory (DFT) calculations to calculate electronic structure for finite temperature crystal structures at the length scale of thermal disorder and carrier localization. The model predicts individual Hamiltonian matrix elements and band structures with high accuracy, owing to the inclusion of additional matrix elements and descriptors for non-Coulombic interactions. We apply this model to electronic structure at length and time scales inaccessible to first principles methods, finding an increase in band gap, carrier mass, and the sub-picosecond fluctuations in these quantities with increasing temperature as well as the onset of carrier localization in large supercells induced by thermal disorder at 300 K. Finally, we identify the length scale $L^*= 5$ nm as the onset of localization in the electronic structure, associated with associated with decreasing band edge fluctuations, increasing carrier mass, and Rashba splitting approaching zero.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A simple improved low temperature correction for the hierarchical equations of motion

The study of open system quantum dynamics has been transformed by the hierarchical equations of motion (HEOM) method, which gives the exact dynamics for a system coupled to a harmonic bath at arbitrary temperature and system–bath coupling strength. However, in its standard form, this method is only consistent with the weak-coupling quantum master equation at all temperatures when many auxiliary density operators are included in the hierarchy, even when low temperature corrections are included. Here, we propose a new low temperature correction scheme for the termination of the hierarchy based on Zwanzig projection, which alleviates this problem and restores consistency with the weak-coupling master equation with a minimal hierarchy. The utility of the new correction scheme is demonstrated on a range of model systems, including the Fenna–Matthews–Olson complex. The new closure is found to improve convergence of the HEOM even beyond the weak-coupling limit and is very straightforward to implement in existing HEOM codes.

Fay, Thomas P. (ORCID:000000030625731X)↗
DOE OSTI2022

Long-Term Aging in Miscible Polymer Nanocomposites

Here we find that the initial, solvent-cast state of nanoparticles (NPs) in a polymer matrix temporally evolves during thermal annealing such that, at steady state, NPs maximize their distance from each other subject to mass balance constraints. The observed timescales for this unexpected structural reorganization, as probed by small-angle X-ray scattering, are temperature-dependent and can be prohibitively large, especially at temperatures around and below 1.2Tg. X-ray photon correlation spectroscopy measurements during reorganization reveal that the collective NP dynamics slow down with annealing at constant temperature; this is accompanied by changes in the low-frequency regime in macroscopic viscoelastic measurements in equilibrated materials. By ruling out other potential sources for these effects (i.e., electrostatic interactions, adsorbed layers), we attribute these results to a long-ranged repulsive force between the NPs caused by fluctuations in the polymer phase, i.e., the "anti-Casimir" effect proposed by Obhukhov and Semenov [Long-range interactions in polymer melts: The anti-Casimir effect. Phys Rev Lett 2005, 95 (3), 038305]. Thus, our results highlight the important role of long-term, slow NP reorganization on the structure and, subsequently, the properties of polymer nanocomposites (PNCs), even in the case of nominally miscible polymer nanoparticle hybrids.

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

Scaling Outlooks on Integrated Energy Systems

The report provides research summaries of two developed theories: data projection to enable multi-scale facility digital interactions and introducing the Evaluation Model Development and Assessment Process (EMDAP) approach to Integrated Energy Systems (IES) design. For the data projection, a two-system scaling case including interactions between thermal storage and hydrogen production is provided. The corresponding facilities are the thermal energy distribution system (TEDS) facility and high temperature steam electrolysis (HTSE) facility at the Dynamic Energy Transport and Integration Laboratory (DETAIL) in Idaho National Laboratory (INL). For the EMDAP adaption to system design, a modified process of the EMDAP was developed and applied to indirect two-tank heat storage system design. System phenomena were identified, ranked, and scaled to discover helpful key relations that would determine the ideal component geometry.

08 HYDROGEN↗
NASA NTRS1975

Development of procedures for calculating stiffness and damping properties of elastomers. Part 3: The effects of temperature, dissipation level and geometry

Effects of temperature, dissipation level and geometry on the dynamic behavior of elastomer elements were investigated. Force displacement relationships in elastomer elements and the effects of frequency, geometry and temperature upon these relationships are reviewed. Based on this review, methods of reducing stiffness and damping data for shear and compression test elements to material properties (storage and loss moduli) and empirical geometric factors are developed and tested using previously generated experimental data. A prediction method which accounts for large amplitudes of deformation is developed on the assumption that their effect is to increase temperature through the elastomers, thereby modifying the local material properties. Various simple methods of predicting the radial stiffness of ring cartridge elements are developed and compared. Material properties were determined from the shear specimen tests as a function of frequency and temperature. Using these material properties, numerical predictions of stiffness and damping for cartridge and compression specimens were made and compared with corresponding measurements at different temperatures, with encouraging results.

Smalley, A. J.↗
NASA NTRS1990

Rocket temperature soundings

The purpose was to provide rocket-borne measurements of temperature and wind. These data are used to: obtain a better understanding of the processes that control the chemical and dynamic behavior of the stratospheric region; monitor temperature trends and detect changes; verify and monitor remote measurements (ground- and satellite-based); and provide density measurements for large space vehicle operations.

Schmidlin, Francis J.↗
DOE OSTI2021

Dynamical System Scaling Application to Zircaloy Cladding Thermal Response During Reactivity-Initiated Accident Experiment

New fuel design and development currently requires 20 to 25 years to be qualified for use by the nuclear power industry. The thermal-hydraulics community has taken advantage of scaling theory to design reduced scale experiments that correctly preserve dominant key phenomena while quantifying distorted phenomena. These techniques can be leveraged in the design and analysis of fuel performance experiments to help reduce the timeline associated with fuel design and development. This study uses the Dynamical System Scaling (DSS) method to analyze cladding temperature data from the recent SETH-C experiment in the TREAT facility and accompanying BISON simulations to assess dynamic distortions occurring throughout the fast power excursion transient. The DSS analysis revealed that on the cool down from peak cladding temperature that the fuel radial power profile is the most sensitive modeling parameter with a heterogenous radial peaking factor corresponding to the lowest distortion compared to a uniform energy deposition. For the heat up to peak cladding temperature the heterogeneous radial power profile corresponded to the shortest process action. Finally, for the heat up to peak cladding temperature, the gap conductance model sensitivity was quantified using process action and shows that the default Light Water Reactor gap conductance model corresponded to the longest process action.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Upper critical solution temperature polymer assemblies via variable temperature liquid phase transmission electron microscopy and liquid resonant soft X-ray scattering

Abstract Here, we study the upper critical solution temperature triggered phase transition of thermally responsive poly(ethylene glycol)- block -poly(ethylene glycol) methyl ether acrylate- co -poly(ethylene glycol) phenyl ether acrylate- block -polystyrene nanoassemblies in isopropanol. To gain mechanistic insight into the organic solution-phase dynamics of the upper critical solution temperature polymer, we leverage variable temperature liquid-cell transmission electron microscopy correlated with variable temperature liquid resonant soft X-ray scattering. Heating above the upper critical solution temperature triggers a reduction in particle size and a morphological transition from a spherical core shell particle with a complex, multiphase core to a micelle with a uniform core and Gaussian polymer chains attached to the surface. These correlated solution phase methods, coupled with mass spectral validation and modeling, provide unique insight into these thermoresponsive materials. Moreover, we detail a generalizable workflow for studying complex, solution-phase nanomaterials via correlative methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

Development of a Multilayer MODIS IST-Albedo Product of Greenland

A new multilayer IST-albedo Moderate Resolution Imaging Spectroradiometer (MODIS) product of Greenland was developed to meet the needs of the ice sheet modeling community. The multiple layers of the product enable the relationship between IST and albedo to be evaluated easily. Surface temperature is a fundamental input for dynamical ice sheet models because it is a component of the ice sheet radiation budget and mass balance. Albedo influences absorption of incoming solar radiation. The daily product will combine the existing standard MODIS Collection-6 ice-surface temperature, derived melt maps, snow albedo and water vapor products. The new product is available in a polar stereographic projection in NetCDF format. The product will ultimately extend from March 2000 through the end of 2017.

MODIS↗
DOE OSTI2022

Evaluation of a novel mid-infrared pyrometer for dynamic material experiments

Dynamic experiments create high-pressure shock waves on the microsecond time scale (or smaller), compressing materials to high pressures and temperatures and enabling the study of material properties at these conditions. Other dynamic studies use quasi-isentropic compression to produce similar high pressures at much lower temperatures. High pressure experiments performed on dynamic platforms such as gas-guns, laser, and pinch machines generate up to several hundred GPa in the sample pressure conditions12. Related static studies include diamond anvil cells, which obtain high pressures and have extremely high precision, but are most often conducted at room temperature or modest temperature increases (often <2000K). By combining these methods, material properties across a wide range of thermodynamic conditions can be probed, and a high quality equation of state (EOS) constructed.

36 MATERIALS SCIENCE↗
NASA NTRS1997

The rate of the reaction between C2H and C2H2 at interstellar temperatures

The reaction between the radical C2H and the stable hydrocarbon C2H2 is one of the simplest neutral-neutral hydrocarbon reactions in chemical models of dense interstellar clouds and carbon-rich circumstellar shells. Although known to be rapid at temperatures > or = 300 K, the reaction has yet to be studied at lower temperatures. We present here ab initio calculations of the potential surface for this reaction and dynamical calculations to determine its rate at low temperature. Despite a small potential barrier in the exit channel, the calculated rate is large, showing that this reaction and, most probably, more complex analogs contribute to the formation of complex organic molecules in low-temperature sources.

Non-NASA Center↗
DOE OSTI2024

Empirical Dynamic Modeling Reveals Complexity of Methane Fluxes in a Temperate Salt Marsh

Abstract Methane dynamics within salt marshes are complex because vegetation types, temperature, oscillating water levels, and changes in salinity and redox conditions influence CH 4 production, consumption, oxidation, and emissions. These non‐linear and complex interactions among variables affect the traditionally expected functional relationships and present challenges for interpreting and developing process‐based models. We employed empirical dynamic modeling (EDM) and convergent cross mapping (CCM) as a novel approach for characterizing seasonal/multiday and diurnal CH 4 dynamics by inferring causal variables, lags, and interconnections among multiple biophysical variables within a temperate salt marsh using 5 years of eddy covariance data. EDM/CCM is a nonparametric approach capable of quantifying the coupling between variables while determining time scales where variable interactions are the most relevant. We found that gross primary productivity, tidal creek dissolved oxygen, and temperature were important for seasonal/multiday dynamics (rho = 0.73–0.80), while water level was most important for diurnal dynamics during both the growing and dormancy phenoperiods (rho = 0.72 and 0.56, respectively). Lags for the top‐ranked variables (i.e., gross primary productivity, dissolved oxygen, temperature, water level) occurred between 1 and 5 weeks at the seasonal scale and 1–24 hr at the diurnal scale. The EDM had high prediction capabilities for intra‐/inter‐seasonal patterns and annual CH 4 sums but had limitations in representing large, infrequent fluxes. Results highlight the importance of non‐linearity, drivers, lag times, and interconnections among multiple biophysical variables that regulate CH 4 fluxes in tidal wetlands. This research introduces a novel approach to examining CH 4 fluxes, which will aid in evaluating current paradigms in wetlands and other ecosystems.

Environmental Sciences & Ecology↗