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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Monodomain Liquid‐Crystal Elastomer Lattices for Broad Strain‐Rate Mechanical Damping

Designing structures that effectively dissipate energy across a broad range of mechanical loading rates, including those from compression, shock, and vibration, poses a significant engineering challenge. In this study, liquid‐crystal elastomers (LCEs), which possess anisotropic properties due to the alignment of their polymer backbone, are explored. As a result, LCEs exhibit a soft elastic response under mechanical loading, making them ideal for energy dissipation. Advances in additive manufacturing (AM) enable simple fabrication of foamlike dissipative structures with complex lattice geometries. Herein, direct ink write 3D printing, an extrusion AM method, is used to fabricate aligned, monodomain LCE lattice structures for broad strain‐rate mechanical damping. In this work, it is shown that these structures can dissipate strain energy in quasi‐static environments, comparable to traditional elastomeric lattices, and provide improved damping under high strain‐rate drop testing due to LCE soft elasticity. Additionally, under dynamic mechanical vibration, monodomain LCE lattices enhance damping at structural natural frequencies and provide high‐frequency attenuation. Finally, in these findings, a promising method is presented for fabricating mechanical damping devices that effectively dissipate energy across a broad range of loading rates.

3D printings↗
DOE OSTI2025

Generating forces in confinement via polymerization

Understanding how to produce forces using biomolecular building blocks is essential for the development of adaptive synthetic cells and living materials. Here we ask whether a dynamic polymer system can generate deformation forces in soft shells by pure self-assembly, motivated by the fact that biological polymer networks like the cytoskeleton can exert forces, move objects, and deform membranes by simply growing, even in the absence of molecular motors. We address this question by investigating polymer force generation by varying the release rate, the structure, and the interactions of self-assembling monomers. First, we develop a toy computational model of polymerization in a soft elastic shell that reveals the emergence of spontaneous bundling which enhances shell deformation. We then extend our model to account more explicitly for monomer binding dynamics. We find that the rate at which monomers are released into the interior of the shell is a crucial parameter for achieving deformation through polymer growth. Lastly, we demonstrate that the introduction of multivalent particles that can join polymers can either improve or impede polymer performance, depending on the amount and on the structure of the multivalent particles. Our results provide guidance for the experimental realization of polymer systems that can perform work at the nanoscale, for example through rationally designed self-assembling proteins or nucleic acids.

Osmanović, Dino [University of California at Los A↗
DOE OSTI2025

The DESI DR1 Peculiar Velocity Survey: Mock Catalog

We describe the production of the official set of mock catalogs for the Dark Energy Spectroscopic Instrument Peculiar Velocity Survey (DESI-PV) Data Release 1 (DR1). Our mock catalogs reproduce the Bright Galaxy Survey number density and clustering at low redshift $(z<0.1)$ and the DESI PV samples of Fundamental plane and Tully-Fisher distances, from which we derive peculiar velocities. We carefully match mock and data properties and we mimic measurements of distance indicators and peculiar velocities, which follow the same statistical properties as real data. Mock samples of type-Ia supernovae also complement the other two distance indicators. Our 675 available mock realizations were used consistently by our three different methodologies described in our companion papers that measure the growth rate of structure $fσ_8$ with DESI PV DR1. Those mocks allow us to perform precise tests of clustering models and uncertainty estimation to an unprecedented level of accuracy, and compute correlations between methodologies. The consensus value for the DESI DR1 PV growth rate measurement is $fσ_8 = 0.450 \pm 0.055$. This sample of mock catalogs represents the largest and most realistic set for cosmological measurements with peculiar velocities to date.

Bautista, J. [Marseille, CPPM]↗
NASA NTRS1979

Charging rates of metal-dielectric structures

Metal plates partially covered by 0.01-centimeter-thick fluorinated ethylene-propylene (FEP) Teflon were charged in the Lewis Research Center's geomagnetic substorm simulation facility using 5-, 8-, 10-, and 12-kilovolt electron beams. Surface voltage as a function of time was measured for various initial conditions (Teflon discharged or precharged) with the metal plate grounded or floating. Results indicate that both the charging rates and the levels to which the samples become charged are influenced by the geometry and initial charge state of the insulating surfaces. The experiments are described and the results are presented and discussed. NASA charging analyzer program (NASCAP) models of the experiments have been generated, and the predictions obtained are described. Implications of the study results for spacecraft are discussed.

Purvis, C. K.↗
DOE OSTI2022

Unraveling the Effects of Hierarchical Bimodal Microscale Porosity on Thick Electrodes

The thick electrode design is preferential in high-energy lithium-ion batteries (LIBs) systems. However, the sluggish ionic transport in homogeneous porous thick electrodes severely limits the areal capacity at high charging/discharging rates. The hierarchical porous design is a promising approach to mitigate kinetic limitations because it can distribute mass effectively in natural systems. In this study, the effects of bimodal microscale pores are fully investigated in thick electrodes from both architectural and electrochemical perspectives. Notably, by introduction of the bimodal microscale porous structure, the rate capability improves remarkably in thick electrodes with a low porosity (39%). Herein, by combining experimental results with simulations, this work presents a rational design guideline for preparing thick electrodes with a porosity at the commercial level, as well as simultaneous high energy and power densities, which brings new insights into the advanced electrode architecture design in scalable high-energy and high-power energy storage systems for practical applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Predicting synthetic mRNA stability using massively parallel kinetic measurements, biophysical modeling, and machine learning

Abstract mRNA degradation is a central process that affects all gene expression levels, though it remains challenging to predict the stability of a mRNA from its sequence, due to the many coupled interactions that control degradation rate. Here, we carried out massively parallel kinetic decay measurements on over 50,000 bacterial mRNAs, using a learn-by-design approach to develop and validate a predictive sequence-to-function model of mRNA stability. mRNAs were designed to systematically vary translation rates, secondary structures, sequence compositions, G-quadruplexes, i-motifs, and RppH activity, resulting in mRNA half-lives from about 20 seconds to 20 minutes. We combined biophysical models and machine learning to develop steady-state and kinetic decay models of mRNA stability with high accuracy and generalizability, utilizing transcription rate models to identify mRNA isoforms and translation rate models to calculate ribosome protection. Overall, the developed model quantifies the key interactions that collectively control mRNA stability in bacterial operons and predicts how changing mRNA sequence alters mRNA stability, which is important when studying and engineering bacterial genetic systems.

Cetnar, Daniel P.↗
DOE OSTI2024

Redshift-dependent RSD bias from intrinsic alignment with DESI Year 1 spectra

ABSTRACT We estimate the redshift-dependent, anisotropic clustering signal in the Dark Energy Spectroscopic Instrument (DESI) Year 1 Survey created by tidal alignments of Luminous Red Galaxies (LRGs) and a selection-induced galaxy orientation bias. To this end, we measured the correlation between LRG shapes and the tidal field with DESI’s Year 1 redshifts, as traced by LRGs and Emission-Line Galaxies. We also estimate the galaxy orientation bias of LRGs caused by DESI’s aperture-based selection, and find it to increase by a factor of seven between redshifts 0.4−1.1 due to redder, fainter galaxies falling closer to DESI’s imaging selection cuts. These effects combine to dampen measurements of the quadrupole of the correlation function (ξ2) caused by structure growth on scales of 10–80 h−1 Mpc by about 0.15 per cent for low redshifts (0.4 < z < 0.6) and 0.8 per cent for high (0.8 < z < 1.1), a significant fraction of DESI’s error budget. We provide estimates of the ξ2 signal created by intrinsic alignments that can be used to correct this effect, which is necessary to meet DESI’s forecasted precision on measuring the growth rate of structure. While imaging quality varies across DESI’s footprint, we find no significant difference in this effect between imaging regions in the Legacy Imaging Survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Unraveling Reactivity Differences: Room-Temperature Ring-Opening Metathesis Polymerization (ROMP) versus Frontal ROMP

Here, in this study, we explore the distinct reactivity patterns between frontal ring-opening metathesis polymerization (FROMP) and room-temperature solventless ring-opening metathesis polymerization (ROMP). Despite their shared mechanism, we find that FROMP is less sensitive to inhibitor concentration than room-temperature ROMP. By increasing the initiator-to-monomer ratio for a fixed inhibitor/initiator quantity, we find reduction in the ROMP background reactivity at room temperature (i.e., increased resin pot life). At elevated temperatures where inhibitor dissociation prevails, accelerated frontal polymerization rates are observed because of the concentrated presence of the initiator. Surprisingly, the strategy of employing higher initiator loading enhances both pot life and front speeds, which leads to FROMP rates exceeding prior reported values by over 5 times. This counterintuitive behavior is attributed to an increase in the proximity of the inhibitor to the initiator within the bulk resin and to whether the temperature favors coordination or dissociation of the inhibitor. A rapid method was developed for assessing resin pot life, and a straightforward model for active initiator behavior was established. Modified resin systems enabled direct ink writing of robust thermoset structures at rates much faster than previously possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Elucidation of Design Criteria for V‐based Redox Mediators: Structure‐Function Relationships that Dictate Rates of Heterogeneous Electron Transfer

Redox mediators are attractive solutions for addressing the stringent kinetic stipulations required for efficient energy conversion processes. In this work, we compare the electrochemical properties of four vanadium complexes, namely [V(acac) 3 ], [V 6 O 7 (OMe) 12 ], [ n Bu 4 N] 3 [V 6 O 13 (TRIS NO2 ) 2 ], and [ n Bu 4 N] 5 [V 18 O 46 (NO 3 )] in non-aqueous solutions on glassy carbon electrodes. The goal of this study is to investigate the electron transfer kinetics and diffusivity of these compounds under identical experimental conditions to develop an understanding of structure-function relationships that dictate the physicochemical properties of vanadium oxide assemblies. Complex selection was dictated by two criteria – (1) nuclearity of the transition metal complexes (2) distribution of electron density in the native electronic configuration. In conclusion, our analyses establish that electronic communication between metal centers significantly impacts charge transfer kinetics of these vanadium-based compounds.

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

A Platform-Independent X-ray Diffraction Diagnostic for Phase Transition Kinetics in Traditional and Synthetic Microstructure Materials (LDRD Project 213088 Final Report)

Pulsed-power generators using the magnetic loading technique are able to produce well-controlled continuous ramp compression of condensed matter for high-pressure equation-of-state studies. X-ray diffraction (XRD) data from dynamically compressed samples provide direct measurements of the elastic compression of the crystal lattice, onset of plastic flow, strength-strain rate dependence, structural phase transitions, and density of crystal defects such as dislocations. Here, we present a cost effective, compact X-ray source for XRD measurements on pulsed-power-driven ramp-loaded samples. This combination of magnetically-driven ramp compression of materials with single, short-pulse XRD diagnostic will be a powerful capability for the dynamic materials community. The success in fielding this new XRD diagnostic dramatically improves our predictive capability and understanding of rate-dependent behavior at or near phase transition. As Sandia plans the next-generation pulse-power driver platform, a key element needed to deliver new state-of-the-art experiments will be having the necessary diagnostic tools to probe new regimes and phenomena. These diagnostics need to be as versatile, compact, and portable as they are powerful. The development of a platform-independent XRD diagnostic gives Sandia researchers a new window to study the microstructure and phase dynamics of materials under load. This project has paved the way for phase transition research in a variety of materials with mission interest.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of heating/cooling dynamics in the hysteresis loop and tunable IR emissivity of VO 2 thin films

We experimentally investigate the semiconductor-to-metal transition (SMT) in vanadium dioxide thin films using an infrared thermographic technique. During the semiconductor to metal phase change process, VO 2 optical properties dynamically change and infrared emission undergoes a hysteresis loop due to differences between heating and cooling stages. The shape of the hysteresis loop was accurately monitored under different dynamic heating/cooling rates. In order to quantify and understand the effects of different rates, we used a numerical modelling approach in which a VO 2 thin layer was modeled as metamaterial. The main experimental findings are interpreted assuming that both the rate of formation and shape of metallic inclusions are tuned with the heating/cooling rate. The structural transition from monoclinic to tetragonal phases is the main mechanism for controlling the global properties of the phase transition. However, our experimental results reveal that the dynamics of the heating/cooling process can become a useful parameter for further tuning options and lays out a macroscopic optical sensing scheme for the microscopic phase change dynamics of VO 2 . Our study sheds light on phase-transition dynamics and their effect on the infrared emission spectra of VO 2 thin films, therefore enabling the heating/cooling rate to be an additional parameter to control infrared emission characteristics of thermal emitters. The hysteresis loop represents the phase coexistence region, thus being of fundamental importance for several applications, such as the operation of radiative thermal logic elements based on phase transition materials. For such applications, the phase transition region is shifted for heating and cooling processes. We also show that, depending on the way the phase change elements are heated, the temperature operation range will be slightly modified.

42 ENGINEERING↗
NASA NTRS1991

Ignition and structure of a laminar diffusion flame in a compressible mixing layer with finite rate chemistry

The ignition and structure of a reacting compressible mixing layer is considered using finite rate chemistry lying between two streams of reactants with different freestream speeds and temperatures. Numerical integration of the governing equations show that the structure of the reacting flow can be quite complicated depending on the magnitude of the Zeldovich number. An analysis of both the ignition a diffusion flame regimes is presented using a combination of large Zeldovich number asymptotics and numerics. This allows to analyze the behavior of these regimes as a function of the parameters of the problem.

Grosch, C. E.↗
NASA NTRS1991

Ignition and structure of a laminar diffusion flame in a compressible mixing layer with finite rate chemistry

The ignition and structure of a reacting compressible mixing layer is considered using finite rate chemistry lying between two streams of reactants with different freestream speeds and temperatures. Numerical integration of the governing equations show that the structure of the reacting flow can be quite complicated depending on the magnitude of the Zeldovich number. An analysis of both the ignition and diffusion flame regimes is presented using a combination of large Zeldovich number asymptotics and numerics. This allows to analyze the behavior of these regimes as a function of the parameters of the problem.

Grosch, C. E.↗
NASA NTRS2003

The Ionization History of The Intergalactic Medium:

The funded project seeked a unified description of the ionization, physical structure, and evolution of the intergalactic medium (IGM) and quasar intervening absorption systems. We proposed to conduct theoretical studies of the IGM and QSO absorbers in the context of current theories of galaxy formation, developing and using numerical and analytical techniques aimed at a detailed modeling of cosmological radiative transfer, gas dynamics, and thermal and ionization evolution. The ionization history of the IGM has important implications for the metagalactic UV background, intergalactic helium absorption 21-cm tomography, metal absorption systems, fluctuations in the microwave background, and the cosmic rate of structure and star formation. All the original objectives of our program have been achieved, and the results widely used and quoted by the community. Indeed, they remain relevant as the level and complexity of research in this area has increased substantially since our proposal was submitted, due to new discoveries on galaxy formation and evolution, a flood of high-quality data on the distant universe, new theoretical ideas and direct numerical simulations of structure formation in hierarchical clustering theories.

Madau, Piero↗
NASA NTRS1997

Structure of the Compressible Reacting Mixing Layer: A Linear Stability Analysis

Previous investigations have demonstrated that a mixing layer in compressible reacting conditions can develop two instability modes in addition to the more common central mode, which exists unaccompanied in incompressible non-reacting flows. These 'outer' modes were shown in the investigations of Planche and Reynolds to have a detrimental effect on mixing and combustion efficiency and therefore their presence has important consequences for applications of supersonic combustion. Results from a parametric study of the compressible reacting mixing layer's regime space using a linear stability technique will be discussed. The purpose is to develop a more complete understanding behind the effects of compressibility, heat release and the density, equivalence and velocity ratios on the amplification rate and structure of each instability mode.

Day, M. J.↗
DOE OSTI2023

Writing the Programs of Programmable Catalysis

It has long been known that non-steady state and periodic catalytic reactor operation in terms of temperature, pressure, and composition can lead to higher overall productivity and/or product selectivity than the best steady operation. Recently, the emergence of catalysts whose intrinsic properties can be made to oscillate with time, introduces advanced forcing capabilities that can be “programmed” into the catalysts to broaden the scope and applicability of periodic operation to surface chemistry. In this work, an algorithmic approach is implemented to significantly accelerate the discovery and optimization of periodic steady states of catalytic reactors. Decomposition of complex dynamics into fundamental mechanistic fast–slow steps is seen to improve conceptual understanding of the relationship between binding energy oscillation protocols and overall catalytic rates. Finding structured forcing protocols, optimally tailored to the multiple time scales of a given individual mechanism, requires an efficient search of high-dimensional parameter spaces. Here, this is enabled here through active learning (Bayesian optimization, enhanced by our proposed Bayesian continuation). Implementation of these methods is shown to accelerate the evaluation of catalyst programs by up to several orders of magnitude. Faster screening of programmable catalysts to discover periodic steady states enables the optimization of catalytic operating protocols and thus opens the possibility for catalyst engineering based on optimal forcing programs to control rate and product selectivity, even for complex multistep catalytic mechanisms.

catalysis↗
DOE OSTI2023

Optimal Storage Response to Utility Tariff Structures and Potential Use of Capacity Charges

Energy storage is increasingly being deployed in behind-the-meter use cases, partially in response to falling lithium-ion prices and new utility tariff structures. Utilities are grappling with new tariff design in the presence of distributed energy resources (DER), trying to motivate, fairly price the contribution of, and, in some cases, discourage, certain operation of DER. There are opportunities for energy storage under emerging tariff structures, but utility net load management objectives for storage remain unclear. Diverse tariff structures motivate the use of energy storage to provide one or a combination of: energy arbitrage, energy shifting, solar self-consumption, and import shaving. This paper formulates a linear optimization to demonstrate the optimal storage tariff response, examining customer net load metrics under diverse utility tariff structures, such as time-of-use, net metering, feed-in tariffs, zero export tariffs, and demand charges. A key contribution of this paper is the introduction and examination of a capacity charge as mechanism that can both motivate reductions in both peak import, and exports, along with greater load levelling.

behind-the-meter↗
DOE OSTI2024

Deciphering Charge Transfer Processes in Transition Metal Complexes from the Perspective of Ultrafast Electronic and Nuclear Motions

Chemical transformations in charge transfer states result from the interplay between electronic dynamics and nuclear reorganization along excited-state trajectories. Here, in this study, we investigate the ultrafast structural dynamics following photoinduced electron transfer from the metal-metal-to-ligand charge transfer state of an electron donor, a Pt dimer complex, to a covalently linked electron acceptor group using ultrafast time-resolved wide-angle X-ray scattering and optical transient absorption spectroscopy methods to disentangle the interdependence of the excited-state electronic and nuclear dynamics. Following photoexcitation, Pt-Pt bond formation and contraction takes up to 1 ps, much slower than the corresponding process in analogous complexes without electron acceptor groups. Because the Pt-Pt distance change is slow with respect to excited-state electron transfer, it can affect the rate of electron transfer. These results have potential impacts on controlling electron transfer rates via structural alterations to the electron donor group, tuning the charge transfer driving force.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗