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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Simulations of nonradiative processes in semiconductor nanocrystals

The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron–hole and exciton–phonon interactions, is a great challenge for modern computational science. These NCs typically contain thousands of atoms and tens of thousands of valence electrons with discrete spectra at low excitation energies, similar to atoms and molecules, that converge to the continuum bulk limit at higher energies. Computational methods developed for molecules are limited to very small nanoclusters, and methods for bulk systems with periodic boundary conditions are not suitable due to the lack of translational symmetry in NCs. This perspective focuses on our recent efforts in developing a unified atomistic model based on the semiempirical pseudopotential approach, which is parameterized by first-principle calculations and validated against experimental measurements, to describe two of the main nonradiative relaxation processes of quantum confined excitons: exciton cooling and Auger recombination. Here, we focus on the description of both electron–hole and exciton–phonon interactions in our approach and discuss the role of size, shape, and interfacing on the electronic properties and dynamics for II–VI and III–V semiconductor NCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Synthesis, crystal structure and magnetic properties of the two polymorphs of novel S=1 osmate; Li{sub 4}MgOsO{sub 6}

Li{sub 4}MgOsO{sub 6} was synthesized by two different solid-state reaction procedures. The crystal structures were determined by X-ray powder diffraction technique and it was revealed that Li{sub 4}MgOsO{sub 6} crystallizes in two different crystal symmetries in ordered rock salt structure type, namely monoclinic C2/m and orthorhombic Fddd. The unit cell constants for the monoclinic system are a=5.1074(4) Å, b=8.8182(4) Å, c=5.0902(2) Å, and β=109.845(4)° and those of the orthorhombic structure are a=5.8485(1) Å, b=8.3821(1) Å, and c=17.6212(3) Å. In both systems, Os{sup 6+} ions reside exclusively in a specific crystallographic position while Li{sup +} and Mg{sup 2+} ions exhibit mix occupancy. The temperature dependent magnetic susceptibility data for both S=1 osmate systems do not support the occurrence of any magnetic transition down to 2 K. The Curie–Weiss fit to the paramagnetic regime of the magnetic susceptibility data reveal highly negative θ value (−114.81 K and −121.87 K for C2/m and for Fddd systems, respectively), which are indicative of predominant antiferromagnetic (AFM) interactions in both systems. The experimental effective magnetic moment (μ{sub eff}) value for the monoclinic phase is 2.13 μB and that of the orthorhombic system is 2.34 μB. Due to the rather strong AFM interactions and lack of magnetic transition down to 2 K, both of these novel osmates are placed in the class of highly frustrated magnets. Low temperature magnetic susceptibility (below 2 K) and dynamic magnetic properties studies (μsr studies) are in order to better understand the magnetic ground states of these two polymorphs of Li{sub 4}MgOsO{sub 6}. - Graphical abstract: The structural transformation between two modifications of highly frustrated Li{sub 4}MgOsO{sub 6}. - Highlights: • Li4MgOsO{sub 6} was synthesized in two different crystal systems. • The monoclinic variant crystallizes in C2/m space group, while the orthorhombic version forms in Fddd space group. • The Os{sup 6+} ions are fully ordered while Li{sup +} and Mg{sup 2+} are mixed occupied. • These systems are the first Os{sup 6+} compounds in ordered NaCl structure type. • Both compounds exhibit high degree of geometric magnetic frustration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Photonic Interrogation and Control of Nano Processes

My research activities for the summer of 2003 consisted of two projects: One project was concerned with determining a method for predicting the static and dynamic assembly properties of nano-structures using laser tweezers. The other project was to investigate the generation of Laguerre-Gaussian modes using a spatial light modulator incorporated into an optical tweezers system. Concerning the first project, I initially pursued the approach suggested by my NASA colleague Dr. Art Decker. This approach involved mimicking the model of the structure of atomic nucleus for the assembly of 1 to 100 atoms using allowed quadruple transitions induced by orbital angular momentums of a Laguerre- Gaussian (Doughnut) laser mode. After realizing the inaptness of the nuclear model with the nanostructure model as far as the binding forces and transitions were concerned, I focused on using quantum dot modei. This model was not attuned also for the host lattice influences the electronic structure of the quantum dot. Thus one other option that I decided to pursue was the approach of molecular quantum mechanics. In this approach the nanostructure is treated as a large (10-100 nm) molecule constructed from single element or multi-elements. Subsequent to consultation with Dr. Fred Morales, a chemical engineer at NASA GRC, and Dr. David Ball, a computational chemist at Cleveland State University, I acquired a molecular-quantum computation software, Hyperchem 7.0. This software allows simulation of different molecular structures as far as their static and dynamic behaviors are concerned. The time that I spent on this project was about eight weeks. Once this suitable approach was identified, I realized the need to collaborate with a computational quantum chemist to pursue searching for stable nanostructures in the range of 10-100 nm that we can be assembled using laser tweezers. The second project was about generating laser tweezers that possess orbital angular momentum. As shown, we were able to generate laser tweezers modes of different orbital angular momentum using a spatial light modulator incorporated into a laser tweezers system. The motivation for investigating these types of modes stems from being able to spin particles at high speeds and also to orient two particles in separate traps and then join them together. Also, there has been recent intense interest on fundamental physics research on orbital angular momentum of light. The fact that circularly polarized light may have associated with it angular momentum that relates to the spin of individual photons (spin 0 for the plane polarized light, spin +1 for the right-circularly polarized light and spin -1 for the left-circularly polarized light) was first demonstrated by Beth in 1936. Orbital angular momentum is, however, distinct from spin in that the spin angular momentum of light is intrinsically linked to the behavior of the electric field in the light whereas orbital angular momentum is a consequence of inclined wavefronts. In 1992 L. Allen, et al showed that the Laguerre-Gaussian (LG) modes could possess well-defined orbital angular momentum that can exceed 1 planck's constant, i.e. l plancks constant per photon, where l is the azimuthal index of the mode.

Jassemnejad, Baha↗
DOE OSTI2016

A first-principles study on new high-pressure metastable polymorphs of MoO{sub 2}

The pressure-dependence of the stabilities of several MoO{sub 2} phases has been investigated by density-functional theory (GGA/PBE/PAW). Out of a set of 15 MX{sub 2} structures, the [SnO{sub 2}(II)], [α-PbO{sub 2}], and a modified rutile structure type were identified as possible metastable MoO{sub 2} polymorphs based on the analysis of thermodynamic properties and dynamic stability. High-pressure calculations suggest an orthorhombic TiO{sub 2} structure, dubbed [ortho-TiO{sub 2}], as a high-pressure polymorph at around 25 GPa. Furthermore, we find that the previously reported rutile-type MoO{sub 2} may be understood as a modified rutile type similar to the [VO{sub 2}] structure. - Graphical abstract: First-principles electronic structure and thermochemical calculations reveal four structure candidates as possible metastable polymorphs of MoO{sub 2}. Most promising is a distorted rutile-type similar to the known [VO{sub 2}] structure. An orthorhombic polymorph is proposed as a high-pressure polymorph. Display Omitted - Highlights: • Three possible metastable structure candidates for MoO{sub 2}. • Undistorted rutile type is improbable, a new distorted rutile-type MoO{sub 2} was suggested. • Orthorhombic phase of MoO{sub 2} (ortho-TiO{sub 2} type) should form at 25 GPa. • ab initio thermochemical data provided for MoO{sub 2}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Thermal transport properties of halide solid solutions: Experiments vs equilibrium molecular dynamics

The composition dependence of thermal transport properties of the (Na,K)Cl rocksalt solid solution is investigated through equilibrium molecular dynamics (EMD) simulations in the entire range of composition and the results are compared with experiments published in recent work [Gheribi et al., J. Chem. phys. 141, 104508 (2014)]. The thermal diffusivity of the (Na,K)Cl solid solution has been measured from 473 K to 823 K using the laser flash technique, and the thermal conductivity was deduced from critically assessed data of heat capacity and density. The thermal conductivity was also predicted at 900 K in the entire range of composition by a series of EMD simulations in both NPT and NVT statistical ensembles using the Green-Kubo theory. The aim of the present paper is to provide an objective analysis of the capability of EMD simulations in predicting the composition dependence of the thermal transport properties of halide solid solutions. According to the Klemens-Callaway [P. G. Klemens, Phys. Rev. 119, 507 (1960) and J. Callaway and H. C. von Bayer, Phys. Rev. 120, 1149 (1960)] theory, the thermal conductivity degradation of the solid solution is explained by mass and strain field fluctuations upon the phonon scattering cross section. A rigorous analysis of the consistency between the theoretical approach and the EMD simulations is discussed in detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A Survey of Nanoflare Properties in Active Regions Observed with the Solar Dynamics Observatory

In this paper, we examine 15 different active regions (ARs) observed with the Solar Dynamics Observatory and analyze their nanoflare properties. We have recently developed a technique that systematically identifies and measures plasma temperature dynamics by computing time lags between light curves. The time lag method tests whether the plasma is maintained at a steady temperature, or if it is dynamic, undergoing heating and cooling cycles. An important aspect of our technique is that it analyzes both observationally distinct coronal loops as well as the much more prevalent diffuse emission between them. We find that the widespread cooling reported previously for NOAA AR 11082 is a generic property of all ARs. The results are consistent with impulsive nanoflare heating followed by slower cooling. Only occasionally, however, is there full cooling from above 7 MK to well below 1 MK. More often, the plasma cools to approximately 1–2 MK before being reheated by another nanoflare. These same 15 ARs were first studied by Warren et al. We find that the degree of cooling is not well correlated with the reported slopes of the emission measure distribution. We also conclude that the Fe xviii emitting plasma that they measured is mostly in a state of cooling. These results support the idea that nanoflares have a distribution of energies and frequencies, with the average delay between successive events on an individual flux tube being comparable to the plasma cooling timescale.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2017

A Survey of Nanoflare Properties in Active Regions Observed with the Solar Dynamics Observatory

In this paper, we examine 15 different active regions (ARs) observed with the Solar Dynamics Observatory and analyze their nanoflare properties. We have recently developed a technique that systematically identifies and measures plasma temperature dynamics by computing time lags between light curves. The time lag method tests whether the plasma is maintained at a steady temperature, or if it is dynamic, undergoing heating and cooling cycles. An important aspect of our technique is that it analyzes both observationally distinct coronal loops as well as the much more prevalent diffuse emission between them. We find that the widespread cooling reported previously for NOAA AR 11082 is a generic property of all ARs. The results are consistent with impulsive nanoflare heating followed by slower cooling. Only occasionally, however, is there full cooling from above 7 megakelvins to well below 1 megakelvin. More often, the plasma cools to approximately 1-2 megakelvins before being reheated by another nanoflare. These same 15 ARs were first studied by Warren et al. We find that the degree of cooling is not well correlated with the reported slopes of the mission measure distribution. We also conclude that the Fe (sup XVIII)-emitting plasma that they measured is mostly in a state of cooling. These results support the idea that nanoflares have a distribution of energies and frequencies, with the average delay between successive events on an individual flux tube being comparable to the plasma cooling timescale.

Viall, Nicholeen M.↗
DOE OSTI2014

A sensitivity analysis of cloud properties to CLUBB parameters in the single-column Community Atmosphere Model (SCAM5)

In this study, we investigate the sensitivity of simulated shallow cumulus and stratocumulus clouds to selected tunable parameters of Cloud Layers Unified by Binormals (CLUBB) in the single column version of Community Atmosphere Model version 5 (SCAM5). A quasi-Monte Carlo (QMC) sampling approach is adopted to effectively explore the high-dimensional parameter space and a generalized linear model is adopted to study the responses of simulated cloud fields to tunable parameters. One stratocumulus and two shallow convection cases are configured at both coarse and fine vertical resolutions in this study.. Our results show that most of the variance in simulated cloud fields can be explained by a small number of tunable parameters. The parameters related to Newtonian and buoyancy-damping terms of total water flux are found to be the most influential parameters for stratocumulus. For shallow cumulus, the most influential parameters are those related to skewness of vertical velocity, reflecting the strong coupling between cloud properties and dynamics in this regime. The influential parameters in the stratocumulus case are sensitive to the choice of the vertical resolution while little sensitivity is found for the shallow convection cases, as eddy mixing length (or dissipation time scale) plays a more important role and depends more strongly on the vertical resolution in stratocumulus than in shallow convections. The influential parameters remain almost unchanged when the number of tunable parameters increases from 16 to 35. This study improves understanding of the CLUBB behavior associated with parameter uncertainties.

58 GEOSCIENCES↗
DOE OSTI2025

Nucleation and Antiphase Twin Control in Bi 2 Se 3 via Step‐Terminated Al 2 O 3 Substrates

The epitaxial synthesis of high-quality 2D layered materials is an essential driver of both fundamental physics studies and technological applications. Bi 2 Se 3 , a prototypical 2D layered topological insulator, is sensitive to defects imparted during the growth, either thermodynamically or due to the film-substrate interaction. Here, in this study, it is shown that step-terminated Al 2 O 3 substrates with a high miscut angle (3°) can effectively suppress a particular hard-to-mitigate defect, the antiphase twin. Systematic investigations across a range of growth temperatures and substrate miscut angles confirm that atomic step edges act as preferential nucleation sites, stabilizing a single twin domain. First-principles calculations suggest that there is a significant energy barrier for twin boundary formation at step edges, supporting the experimental observations. Detailed structural characterization indicates that this twin-selectivity is lost through the mechanism of the 2D layers overgrowing the step edges, leading to higher twin density as the thickness increases. These findings highlight the complex energy landscape unique to 2D materials that is driven by the interplay between substrate properties, nucleation dynamics, and defect formation, and overcoming and controlling these are critical to improve material quality for quantum and electronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The soil health assessment protocol and evaluation applied to soil organic carbon

The concept of soil health has evolved over the past several decades, recognizing that dynamic soil property response to management and land use is highly dependent on site-specific factors that must be considered when interpreting soil health measurements. Initially, the Soil Management Assessment Framework (SMAF) and Comprehensive Assessment of Soil Health (CASH) were developed and used globally for scoring soil health indicators. However, both SMAF and CASH frameworks were developed using a relatively small dataset and their interpretation curves were not validated at the nationwide scale. Expanding upon these concepts, we propose the Soil Health Assessment Protocol and Evaluation (SHAPE) tool. The SHAPE was developed using 14,680 soil organic C (SOC) observations from across the United States, and accounts for edaphic and climate factors at the continental scale. Data were compiled from the literature, the Cornell Soil Health Laboratory, and the Kellogg Soil Survey Laboratory. In this approach, scoring curves are Bayesian model-based estimates of the conditional cumulative distribution function (CDF) for defined soil peer groups reflecting five soil texture and five soil suborder classes adjusted for mean annual temperature and precipitation. Specifically, SHAPE produces scores between 0 and 1 (0–100%) for measured SOC values that reflect the quantile or position within the conditional CDF along with measures of uncertainty. Herein, we focus on development of the SHAPE scoring curve for SOC with our case studies. SHAPE is a flexible, quantitative tool that provides a regionally relevant interpretation of this key soil health indicator.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Influence of soil-structure interaction on performance of a super tall building using a new eddy-current tuned mass damper

Tuned mass dampers (TMDs) can be used as vibration control devices to improve the vibration performance of high-rise buildings. The Shanghai Tower (SHT) is a 632-m high landmark building in China, featuring a new eddy-current TMD. Special protective mechanisms have been adopted to prevent excessively large amplitude of the TMD under extreme wind or earthquake loading scenarios. This paper presents a methodology for simulating behavior of the new eddy-current TMD that features displacement-dependent damping behavior. The TMD model was built into the SHT finite element model to perform frequency analysis and detailed response analyses under wind and earthquake loads. Furthermore, soil-structure interaction (SSI) effects on wind and seismic load responses of the SHT model were investigated, as SSI has a significant impact on the vibration performance of high-rise buildings. It was found that SSI has more significant effects on acceleration response for wind loads with a short return period than for wind loads with a long return period. Some of the acceleration responses with SSI effects exceed design limits of human comfort for wind loads with shorter return periods. As to the seismic analyses, it was found that SSI slightly reduces the displacement amplitude, the damping force, and the impact force of the TMD.

42 ENGINEERING↗
DOE OSTI2023

Metal–Organic Frameworks: Challenges Addressed via Magnetic Resonance Spectroscopy

Magnetic resonance spectroscopies occupy a premier position within the chemical sciences by revealing structure and dynamics in molecules and solids associated with photosynthesis, enzymology, Alzheimer proteins, pharmaceuticals, catalysts, polymers, and electronic materials. Here, we review the recent literature contributions of NMR and EPR spectroscopy towards the study of metal–organic frameworks from 2017 to mid-2022. We organize the review around what we perceive to be the intellectual challenges in MOF research: structure, dynamics, synthesis, properties, and function.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Flow Strength Measurements of Wrought and AM SS304L via Pressure Shear Plate Impact Experiments

Pressure-shear plate impact experiments were performed to quantify flow strength of wrought, as-built additively manufactured (AM), and heat-treated and recrystallized AM 304 L stainless steel (SS304L) under combined loading. Impact velocities spanned between 0.03 and 0.24 mm/μs, resulting in corresponding pressures of 0.62–5.93 GPa. Flow strength measurements are comparable for the sample variants across the studied loading conditions; however, shear wave structures significantly differ between sample type. Microstructurally aware simulations indicate local strain differences attributed to anisotropic elastic constants of large grains (~1 mm) in the as-built and heat-treated AM may impede the ability to uniformly transmit a shear wave.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The significance of structural power in Strategic Environmental Assessment

This article presents a study of how power dynamics enables and constrains the influence of actors upon decision-making and Strategic Environmental Assessment (SEA). Based on structuration theory, a model for studying power dynamics in strategic decision-making processes is developed. The model is used to map and analyse key decision arenas in the decision process of aluminium production in Greenland. The analysis shows that communication lines are an important resource through which actors exercise power and influence decision-making on the location of the aluminium production. The SEA process involved not only reproduction of formal communication and decision competence but also production of alternative informal communication structures in which the SEA had capability to influence. It is concluded, that actors influence strategic decision making, and attention needs to be on not only the formal interactions between SEA process and strategic decision-making process but also on informal interaction and communication between actors as the informal structures, which can be crucial to the outcome of the decision-making process. This article is meant as a supplement to the understanding of power dynamics influence in IA processes and as a contribution to the IA research field with a method to analyse power dynamics in strategic decision-making processes. The article also brings reflections of strengths and weaknesses of using the structuration theory as an approach to power analysis. - Highlights: Black-Right-Pointing-Pointer Informal interaction influenced process despite the presence of formalised rules. Black-Right-Pointing-Pointer Interdependence of actors influenced SEA effectiveness. Black-Right-Pointing-Pointer SEA practitioners successfully exercised power to influence decision-making. Black-Right-Pointing-Pointer Power dynamics are properties of actors' interactions in decision-making. Black-Right-Pointing-Pointer Power structures can be enabling and not solely limiting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Continuum-Level Modeling of Li-Ion Battery SEI by Upscaling Atomistically Informed Reaction Mechanisms

Understanding and controlling solid-electrolyte interphase (SEI) formation to stabilize cell performance is a significant challenge for next-generation Li-ion battery technologies. In recent years, computational modeling has become an essential tool in providing fundamental insights into SEI properties and dynamics. However, neither atomistic nor continuum-level approaches alone can capture the complexities of SEI chemistry across all relevant length and time scales. In this work, a continuum-level model is developed that is informed by reaction mechanisms obtained from first-principle calculations. The atomistically informed continuum-level model is used to understand electrolyte degradation, including the decomposition of ethylene carbonate (EC), ethyl methyl carbonate (EMC), and fluoroethylene carbonate (FEC). The model presented here is the most chemically complex continuum-level SEI model in the literature to date. The SEI model is calibrated against experimental irreversible leakage currents and shows qualitative agreement with expected SEI growth trends. The model framework is expected to accelerate fundamental understanding of SEI formation, facilitate mechanism development feedback, and dynamically interact with experimental insights.

continuum-level model↗
DOE OSTI2017

Fatigue crack growth mechanisms at the microstructure scale in as-fabricated and heat treated Ti-6Al-4V ELI manufactured by electron beam melting (EBM)

Electron beam melting (EBM) is a metal powder bed fusion additive manufacturing (AM) technology that fabricates parts by selectively scanning consecutive powder layers with an electron beam. Additive manufacturing technologies are increasing in importance for aerospace and medical applications, where the demand for a fundamental understanding and predictability of static and dynamic material properties are high. Ti-6Al-4V is the most widely used and studied alloy for this technology, and is the focus of this work in its Extra Low Interstitial (ELI) variation. The layered manufacturing of metallic components by EBM creates a unique directional microstructure, and consequently, anisotropic properties. Microstructure evolution, and its influence on mechanical properties of the alloy in the as-fabricated condition, has been documented by various researchers. However, fatigue crack propagation and the effects of the directional structure have not been sufficiently studied, imposing a barrier for this technology’s potential extension to high-integrity applications. Here in this study, fatigue crack growth (FCG) both parallel and perpendicular to the build directions was studied for different stress ratios and crack growth stages. The interaction between the directional as-fabricated EBM microstructure and FCG was investigated and compared to that of the equiaxed β annealed microstructure obtained by annealing above the β transus temperature. Finally, the FCG threshold, ΔK th , was analytically modeled for the two relative crack propagation directions at different stress ratios, and FCG microstructural mechanisms were established for all three regions of crack propagation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Characterization and modeling of mechanical behavior of single crystal titanium deformed by split-Hopkinson pressure bar

Single crystal titanium samples were dynamically loaded using split-Hopkinson pressure bar (SHPB) and the resulting microstructures were examined. Characterization of the twins and dislocations present in the microstructure was conducted to understand the pathway for observed mechanical behavior. Electron backscatter diffraction (EBSD) was used to measure textures and quantify twinning. Microstructures were profusely twinned after loading, and twin variants and corresponding textures were different as a function of initial orientation. Focused ion beam (FIB) foils were created to analyze dislocation content using transmission electron microscopy (TEM). Large amounts of dislocations were present, indicating that plasticity was achieved through slip and twinning together. Viscoplastic self-consistent (VPSC) modeling was used to confirm the complex order of operations during deformation. The activation of different mechanisms was highly dependent upon crystal orientation. For [0001] and View the MathML source[101¯1]-oriented crystals, compressive twinning was observed, followed by secondary tensile twinning. Furthermore, dislocations though prevalent in the microstructure, contributed to final texture far less than twinning.

36 MATERIALS SCIENCE↗