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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Light-driven transitions in quantum paraelectrics

Motivated by recent experiments on pump-induced polar ordering in the quantum paraelectric SrTiO 3 , we study a driven phonon system close to a second-order phase transition. Analyzing its classical dynamics, we find that sufficiently strong driving leads to transitions into polar phases whose structures, determined by the light polarization, are not all accessible in equilibrium. In addition, for certain intensity profiles, we demonstrate the possibility of two-step transitions as a function of fluence. For even stronger field intensities, the possibility of period-doubling and chaotic behavior is demonstrated. Finally we develop a generalized formalism that allows us to consider quantum corrections to the classical dynamics in a systematic fashion. Furthermore, we predict a shift in the critical pump fluence due to quantum fluctuations with a characteristic dependence on the fluence increase rate that should be observable in experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Summary of Structural Material Modeling Development for the NEAMS Program in Fiscal Year 2020

This report summarizes work performed during Fiscal Year (FY) 2020 at Idaho National Laboratory (INL) for the U.S. Department of Energy?s Nuclear Engineering Advanced Modeling and Simulation (NEAMS) program for the Structural Materials and Chemistry Technical Area in the work package entitled "MS- 20IN050104 - Structural Materials - INL." The Structural Materials and Chemistry Technical Area is a relatively new component of the NEAMS program, and is currently focusing on developing simulation capabilities to support the deployment of nuclear energy in the areas of molten salt reactor chemistry, light water reactor (LWR) structural material degradation, and structural material behavior for advanced reactor applications. INL performed work for to advance capabilities for simulation of structural material behavior in both LWR and advanced reactor applications in the work described here.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Photoinduced reversible phase transition in a phenothiazine-based metal-organic framework

Photoinduced phase transitions in metal-organic frameworks are provoked by structural changes of photoresponsive linkers within the framework under light irradiation. These transitions are rare but fundamentally important as they can bring about light-switchability on a variety of properties of the materials. In this work, phenothiazine as a photoresponsive unit with distinctive photochemical properties is incorporated into a Zn-based metal-organic framework, PCN-401. The structural characterization of PCN-401 revealed a reversible structural transition upon light irradiation. The mechanisms behind the photoinduced phase transition are studied systematically by spectrometric methods and structural stability characterization. Our mechanistic studies successfully showcased how the phenothiazine unit in the framework undergoes structural transformation under light irradiation and how the reversible phase transition leads to the property changes. The findings have emphasized the significance of phenothiazine in photoresponsive materials and can serve as inspiration for the design and understandings of next-generation photoresponsive metal-organic materials.

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

Point-Defect-Localized Bound States in the Continuum in Photonic Crystals and Structured Fibers

In this work, we show that point defects in two-dimensional photonic crystals can support bound states in the continuum (BICs). The mechanism of confinement is a symmetry mismatch between the defect mode and the Bloch modes of the photonic crystal. These BICs occur in the absence of band gaps and therefore provide an alternative mechanism to confine light. Furthermore, we show that such BICs can propagate in a fiber geometry and exhibit arbitrarily small group velocity which could serve as a platform for enhancing nonlinear effects and light-matter interactions in structured fibers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Topological phase transition to a hidden charge density wave liquid

Charge density waves (CDWs), electronic crystals that form within a host solid, have long been speculated to melt into a spatially textured electronic liquid. Though they have not been previously detected, liquid CDWs may nonetheless be fundamental to the phase diagrams of many correlated electron systems, including high temperature superconductors and quantum Hall states. In one of the most promising candidate materials capable of hosting a liquid CDW, 1T-TaS2, a structural phase transition impedes its observation. Here, by irradiating the material with a femtosecond light pulse, we circumvent the structural phase transition to reveal how topological defect dynamics govern the otherwise invisible CDW correlations. Upon photoexcitation, the CDW diffraction peaks broaden azimuthally, initially revealing a hexatic state. At higher temperatures, photoexcitation completely destroys translational and orientational order and only a ring of diffuse scattering is observed, a key signature of a liquid CDW. Our work provides compelling evidence for a defect-unbinding transition to a CDW liquid and presents a protocol for uncovering states that are hidden by other transitions in thermal equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1997

Computer-aided design of a proton pump

The use of transmembrane proton gradients in energy transduction is an almost universal feature of life on earth. These proton gradients are established and maintained by specialized assemblies of proteins which actively pump protons across membranes. One broad class of proton pumps uses captured light energy to drive the proton pumping. Our goal is to elucidate the minimum structural requirements of a light-driven proton-pump. There are two basic components to a simple light-driven proton pump: a source of photo-generated protons and a "gate-keeper" which prevents these protons from reattaching themselves to their source. A wide variety of molecules in the membrane, even as simple as polycyclic aromatic hydrocarbons, are capable of releasing protons when illuminated. Our work is therefore focused on the design of the "gate-keeper." Our initial model involves a pair of proton acceptors, coupled to each other by a transient water bridge, and supported in the membrane by a small bundle of peptide helices. Upon illumination, the proton source transfers its proton to the:- first acceptor of the gate-keeper. While the reverse reaction is highly probable, all that is needed to ensure irreversibility is a nonvanishing probability that the proton will be transferred to the second acceptor across a transient water bridge. Back transfer of the proton to the first acceptor, and thence to the proton source, is impeded by the free energy required to move the proton uphill towards the. proton source and by the disruption of the transient water bridge. As a prototypical water-bridged proton transfer system, we are studying the transfer of a proton across a water bridge from a formic acid to a formate anion. With a pK(sub alpha), of 3.7. formic acid is a good model for the acidic amino acids glutamate and aspartate which are good candidates for gate-keeper proton acceptors. Simulations of proton transfer reactions in a membrane are complicated by the quantum mechanical nature of the process breaking and forming chemical bonds.

New, Michael H.↗
DOE OSTI2020

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correlations between Dirac quasiparticles. In this study we investigate the electronic structure of ZrSiSe, by combining time- and angle-resolved photoelectron spectroscopy with ab initio density functional theory (DFT) complemented by an extended Hubbard model ( DFT + U + V ) and by time-dependent DFT + U + V . We show that electronic correlations are reduced on an ultrashort timescale by optical excitation of high-energy electrons-hole pairs, which transiently screen the Coulomb interaction. Our findings demonstrate an all-optical method for engineering the band structure of a quantum material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2021

EXEP: Catching the rays- modeling the stray light background of a starshade.

Diffraction and reflection from the optical edges is the dominant source of stray light from a starshade. However, recent progress in optical edge design has led to much reduced predictions of stray light deriving from this source. Secondary sources now also play a role; these sources arise from two or more reflections from the starshade structure. These multiple reflections allow light to reach the telescope from parts of the structure that are shaded from direct sunlight. Here we analyze the secondary sources for the starshade model developed as part of the NASA’s S5 starshade technology development and show the effects of optical edge mechanical design variants and mitigations.

Stegman, Matthew↗
DOE OSTI2022

Simulation of GaN-based light emitting diodes incorporating composition fluctuation effects

III-Nitride light emitting diodes (LEDs) are widely used in a range of high efficiency lighting and display applications, which has enabled significant energy savings in the last decade. Despite the wide application of GaN LEDs, transport mechanisms across InGaN/GaN heterostructures in these devices are not well explained. Fixed polarization sheet charges at InGaN/GaN interfaces lead to large interface dipole charges, which create large potential barriers to overcome. One-dimensional models for transport across such heterostructures predict turn-on voltages that are significantly higher than that found in real devices. As a result, conventional models for transport cannot predict the performance of new designs such as for longer wavelength LEDs or for multi-quantum well LEDs. In this work, we show that incorporating low and high indium compositions within quantum wells at the submicrometer scale can provide an accurate prediction of the characteristics of GaN/InGaN light emitting diodes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Recycling the Energy of Indoor Light: Highly Efficient Organic Photovoltaics via a Ternary Strategy

A ternary approach in organic photovoltaics (OPV) is simple and reliable to effectively tune the optical, electrical and morphological properties of the photoactive layer for high efficiency as well as long-term stability under 1 sun. However, there have been few papers reporting spectra and weak illumination compared to outdoor light. In this study, by using two compatible 16 structures, we demonstrate a simultaneous modulation of light absorption and molecular donor polymers (PM7 and PM7 D1) with slightly-different band gaps and similar chemical packing under ambient conditions, which resulted in efficient indoor OPVs exhibiting power conversion efficiency (PCE) over 20% under 1000 lux of warm white light-emitting diode (2900 K). From morphological analysis, we infer that PM7 serves to seed nucleation of PM7 D1 in the ternary blend, templating its crystallization and alignment along the PM7 backbone. Such templating effect leads to increased domain spacing and relative degree of crystallinity (rDoC) compared to those of each binary system. We further show that higher rDoC helps suppress both bimolecular and trap-assisted recombination of photogenerated charges in the ternary devices. As a result, the complementary absorption and synergistic molecular assembly of the two donor polymers enhance the short-circuit current density as to increase the average PCEs from 9.6 to 10.3% under 1 sun and from 18.7 to 20.0% under 1000 lux. We envision that our strategy of incorporating both a planar and a flexible donor polymer with similar chemical structures can be generally applicable to attain a high performance ternary OPV under both 1 sun and indoor light.

14 SOLAR ENERGY↗
DOE OSTI2023

Programmable-trajectory ultrafast flying focus pulses

“Flying focus” techniques produce laser pulses with dynamic focal points that travel distances much greater than a Rayleigh length. The implementation of these techniques in laser-based applications requires the design of optical configurations that can both extend the focal range and structure the radial group delay. This article describes a method for designing optical configurations that produce ultrashort flying focus pulses with programmable-trajectory focal points. The method is illustrated by several examples that employ an axiparabola for extending the focal range and either a reflective echelon or a deformable mirror-spatial light modulator pair for structuring the radial group delay. The latter configuration enables rapid exploration and optimization of flying foci, which could be ideal for experiments.

47 OTHER INSTRUMENTATION↗
NASA NTRS2009

Resolving the Massive Binary Wind Interaction Of Eta Carinae with HST/STIS

We have resolved the outer structures of the massive binary interacting wind of Eta Carinae using the HST/STIS. They extend as much as 0.7' (1600AU) and are highly distorted due to the very elliptical orbit of the binary system. Observations conducted from 1998.0 to 2004.3 show spatial and temporal variations consistent with a massive, low excitation wind, seen by spatially resolved, velocity-broadened [Fe II], and a high excitation extended wind interaction region, seen by[Fe III], in the shape of a distorted paraboloid. The highly excited [Fe III] structure is visible for 90% of the 5.5-year period, but disappears as periastron occurs along with the drop of X-Rays as seen by RXTE. Some components appear in [Fe II] emission across the months long minimum. We will discuss the apparent differences between the bowshock orientation derived from the RXTE light curve and these structures seen by HST/STIS. Monitoring the temporal variations with phase using high spatial resolution with appropriate spectral dispersions proves to be a valuable tool for understanding massive wind interactions.

Gull, Theodore↗
NASA NTRS1990

Multi-objective shape and material optimization of composite structures including damping

A multi-objective optimal design methodology is developed for light-weight, low-cost composite structures of improved dynamic performance. The design objectives include minimization of resonance amplitudes (or maximization of modal damping), weight, and material cost. The design vector includes micromechanics, laminate, and structural shape parameters. Performance constraints are imposed on static displacements, dynamic amplitudes, and natural frequencies. The effects of damping on the dynamics of composite structures are incorporated. Preliminary applications on a cantilever composite beam illustrated that only the proposed multi-objective optimization, as opposed to single objective functions, simultaneously improved all objectives. The significance of composite damping in the design of advanced composite structures was also demonstrated, indicating that design methods based on undamped dynamics may fail to improve the dynamic performance near resonances.

Saravanos, D. A.↗
NASA NTRS1989

Residual mode filters and adaptive control in large space structures

One of the most difficult problems in controlling large systems and structures is compensating for the destructive interaction which can occur between the reduced-order model (ROM) of the plant, which is used by the controller, and the unmodeled dynamics of the plant, often called the residual modes. The problem is more significant in the case of large space structures because their naturally light damping and high performance requirements lead to more frequent, destructive residual mode interaction (RMI). Using the design/compensation technique of residual mode filters (RMF's), effective compensation of RMI can be accomplished in a straightforward manner when using linear controllers. The use of RMF's has been shown to be effective for a variety of large structures, including a space-based laser and infinite dimensional systems. However, the dynamics of space structures is often uncertain and may even change over time due to on-orbit erosion from space debris and corrosive chemicals in the upper atmosphere. In this case, adaptive control can be extremely beneficial in meeting the performance requirements of the structure. Adaptive control for large structures is also based on ROM's and so destructive RMI may occur. Unfortunately, adaptive control is inherently nonlinear, and therefore the known results of RMF's cannot be applied. The purpose is to present the results of new research showing the effects of RMI when using adaptive control and the work which will hopefully lead to RMF compensation of this problem.

Davidson, Roger A.↗
NASA NTRS2012

Design, Analysis and Testing of a PRSEUS Pressure Cube to Investigate Assembly Joints

Due to its potential to significantly increase fuel efficiency, the current focus of NASA's Environmentally Responsible Aviation Program is the hybrid wing body (HWB) aircraft. Due to the complex load condition that exists in HWB structure, as compared to traditional aircraft configurations, light-weight, cost-effective and manufacturable structural concepts are required to enable the HWB. The Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS) concept is one such structural concept. A building block approach for technology development of the PRSEUS concept is being conducted. As part of this approach, a PRSEUS pressure cube was developed as a risk reduction test article to examine a new integral cap joint concept. This paper describes the design, analysis and testing of the PRSEUS pressure cube test article. The pressure cube was required to withstand a 2P, 18.4 psi, overpressure load requirement. The pristine pressure cube was tested to 2.2P with no catastrophic failure. After the addition of barely visible impact damage, the cube was pressure loaded to 48 psi where catastrophic failure occurred, meeting the scale-up requirement. Comparison of pretest and posttest analyses with the cube test response agree well, and indicate that current analysis methods can be used to accurately analyze PRSEUS structure for initial failure response.

Yovanof, Nicolette↗
DOE OSTI2022

Crystallographic dependence of CO 2 hydrogenation pathways over HCP-Co and FCC-Co catalysts

We report efficient conversion of CO 2 is of great significance for sustainable supply of chemicals and fuels. While Co-based catalysts are known to be effective for CO hydrogenation in Fischer-Tropsch synthesis, they work very differently in CO 2 hydrogenation. This study reveals a crystallographic dependence of reaction pathways for CO 2 hydrogenation on Co catalyst showing a new type of structure sensitivity and structure-activity-selectivity relationship for CO 2 conversion to chemicals and fuels. The experimental work on CO 2 conversion including steady-state isotopic transient kinetic analysis (SSITKA) using 13 C-labeled CO 2 shows a preferential CH 4 formation over HCP-Co but dominant CO formation over FCC-Co. The density functional theory calculations indicate that CO 2 does dissociate directly into chemisorbed CO * and O * on both HCP-Co and FCC-Co, but the CO * intermediates on HCP-Co prefer to be hydrogenated to form CH 4 whereas the CO* on FCC-Co preferentially desorb to form CO. The significantly altered adsorption strength of CO * due to the presence of chemisorbed O * and CO 2 * species on the catalyst surface is responsible for the mechanistic disconnection in product selectivity between the CO 2 and CO hydrogenation over Co catalysts. This study also shows that the addition of K to Co diminishes the direct impact of Co crystal structure, but improves the selectivity to C 2 + hydrocarbons along with higher CO 2 conversion. This seems to result from another pathway originating from HCOO* intermediate from bonding interaction of surface Co atoms with carbon in CO 2 , leading to the formation of CH x * whose coupling subsequently give rises to C 2 + products. The present study sheds new light into the crystallographic structural sensitivity of CO 2 hydrogenation towards the rational design of more selective catalysts for CO 2 conversion.

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

Reactor Pressure Vessel Fracture Mechanics Development and Concrete Application Testing for Grizzly

The Grizzly code is being developed to address degradation issues in nuclear reactor structures and components. For light-water reactors, Grizzly currently has capabilities to simulate degradation processes and their effects on structural integrity in two key areas: reactor pressure vessels (RPVs) and reinforced concrete structures. This report documents improvements made to Grizzly’s ability to address both of these structural systems. For RPVs, the reduced-order models (ROMs) used in fracture mechanics calculations have been expanded to allow their application over a broader range of the parameter space than was permitted by the previous models. The ROMs currently used in Grizzly for the evaluation of flaws that are fully embedded within the RPV (as opposed to surface-breaking flaws) are based on a model that is known to be conservative, indicating higher stress intensity factors than would be obtained from direct simulations. A more accurate model that eliminates these excess conservatisms has been recently included in the American Society of Mechanical Engineers Boiler and Pressure Vessel Code but was not applicable for flaws near the RPV surface, which is where the most critical flaws are usually located. That model has recently been extended for increased applicability in this near-surface region. The ROMs for embedded flaws in the Grizzly code have been expanded to include these recent extensions, which permit their use in a much broader set of cases than previously possible. Direct 3D simulations have been used to check these ROMs and have shown good agreement in most cases, although there are still some cases that need further investigation. There are considerable benefits to using these these more accurate and less conservative ROMs for embedded flaws. On a benchmark probabilistic fracture mechanics problem tested here, the conditional probability of fracture initiation computed for a population of flaws in a single plate in an RPV decreased by over a factor of 3. To address aging in reinforced concrete structures, a capability to simulate multiple degradation mechanisms, including alkali-silica reaction and radiation-induced volumetric expansion has been developed in Grizzly over the past several years. This had previously been demonstrated on laboratory-scale specimens but not on full-scale nuclear concrete structures with reinforcement. To demonstrate the applicability of Grizzly to the analysis of large-scale structures of interest, a full 3D model of a representative reinforced concrete structure, including a complex arrangement of reinforcing bars, was developed and demonstrated in Grizzly.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1987

Use of lightweight composites for GAS payload structures

A key element in the design of a small self-contained payload is the supporting structure. This structure must support the experiments and other components while using as little space and weight as possible. Hence, the structure material must have characteristics of being both strong and light. Aluminum was used for the structure on the first Purdue University payload, but consumed a relatively large percentage of the total payload weight. The current payload has a larger power supply requirement than did the previous payload. To allow additional weight for the batteries, a composite material has been chosen for the structure which has the required strength while being considerably lighter than aluminum. A radial fin design has been chosen for ease of composite material lay-up and its overall strength of design. A composite plate will connect the free ends of the fins and add strength and reduce vibration. The physical characteristics of the composite material and the method of open lay-up construction is described. Also discussed are the testing, modifications, and problems encountered during assembly of the experiments to the structure.

Spencer, Mark B.↗