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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 OSTI2023

Understanding and controlling lithium morphology in solid polymer and gel polymer systems: mechanisms, strategies, and gaps

Lithium metal anode promises the highest theoretical energy density and may enable high energy designs such as lithium–sulfur and lithium–air batteries. However, stable lithium plating and stripping remains a challenge in all electrolyte systems including liquids, polymers, and ceramic electrolytes. In this perspective, we examine literature studies of lithium morphologies in solid polymer and gel polymer systems and compare that with well-studied liquid electrolytes. In solid polymer electrolytes, current density and mechanical properties are both governing parameters for lithium morphology, differing from conventional liquid electrolytes. Stable lithium electrodeposition may be accomplished by a polymer electrolyte with good stiffness operating at significantly lower current densities than its limiting current density, which is defined by the Sand equation. In gel polymer electrolytes, the reported lithium morphology is more similar to that in liquid electrolytes, suggesting similar nucleation and growth mechanisms. Based on experimental evidence and theoretical guidance, current strategies to control lithium morphology in solid polymer and gel polymer electrolytes are summarized. The limitations of these strategies are discussed. In particular, we note the knowledge gap in understanding the solid electrolyte interphase in solid polymer systems and the critical role it can play in regulating lithium morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uncovering fast solid-acid proton conductors based on dynamics of polyanion groups and proton bonding strength

Achieving high proton conductivity in inorganic solids is key for advancing many electrochemical technologies, including low-energy nano-electronics and energy-efficient fuel cells and electrolyzers. A quantitative understanding of the physical traits of a material that regulate proton diffusion is necessary for accelerating the discovery of fast proton conductors. In this work, we have mapped the structural, chemical and dynamic properties of solid acids to the elementary steps of the Grotthuss mechanism of proton diffusion. Our approach combines ab initio molecular dynamics simulations, analysis of phonon spectra and atomic structure calculations. We have identified the donor–hydrogen bond lengths and the acidity of polyanion groups as key descriptors of local proton transfer and the vibrational frequencies of the cation framework as the key descriptor of lattice flexibility. The latter facilitates rotations of polyanion groups and long-range proton migration in solid acid proton conductors. The calculated lattice flexibility also correlates with the experimentally reported superprotonic transition temperatures. Using these descriptors, we have screened the Materials Project database and identified potential solid acid proton conductors with monovalent, divalent and trivalent cations, including Ag + , Sr 2+ , Ba 2+ and Er 3+ cations, which go beyond the traditionally considered monovalent alkali cations (Cs + , Rb + , K + , and NH 4 + ) in solid acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Extension of the Einstein molecule method for solid free energy calculation to non-periodic and semi-periodic systems

Free energy calculations on solid phases are important for understanding the phase behavior of various systems. For periodic crystalline solids, the Einstein molecule approach can be used to determine the free energy difference between the solid of interest and an ideal crystal for which the free energy can be found analytically. In this work, we show how this method is extensible to systems which are nonperiodic or periodic in some dimensions but not in others. This allows for the calculation of exact absolute free energies of finite-sized crystals having specific shapes and surface geometries. We illustrate this using the fcc Lennard-Jones solid and also illustrate how surface contributions to free energies can easily be extracted from simulations of this solid in semi-infinite slab geometries. We have created a software package which interfaces with the LAMMPS molecular dynamics code to perform these calculations.

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

The solenoidal large intensity device (SoLID) for JLab 12 GeV

The solenoidal large intensity device (SoLID) is a new experimental apparatus planned for Hall A at the Thomas Jefferson National Accelerator Facility (JLab). SoLID will combine large angular and momentum acceptance with the capability to handle very high data rates at high luminosity. With a slate of approved high-impact physics experiments, SoLID will push JLab to a new limit at the QCD intensity frontier that will exploit the full potential of its 12 GeV electron beam. In this paper, we present an overview of the rich physics program that can be realized with SoLID, which encompasses the tomography of the nucleon in 3D momentum space from semi-inclusive deep inelastic scattering, expanding the phase space in the search for new physics and novel hadronic effects in parity-violating DIS, a precision measurement of J/ψ production at threshold that probes the gluon field and its contribution to the proton mass, tomography of the nucleon in combined coordinate and momentum space with deep exclusive reactions, and more. To meet the challenging requirements, the design of SoLID described here takes full advantage of recent progress in detector, data acquisition and computing technologies. In addition, we outline potential experiments beyond the currently approved program and discuss the physics that could be explored should upgrades of CEBAF become a reality in the future.

3D imaging↗
DOE OSTI2025

Engineering long-lived entanglement through dissipation in quantum hybrid solid-state platforms

Spin squeezing, a form of many-body entanglement, is a crucial resource in quantum metrology and information processing. While experimentally viable protocols for generating stable spin squeezing have been proposed in quantum optics setups, there is growing interest in quantum hybrid solid-state systems as alternative platforms for both engineering and exploring many-body quantum phenomena. In this work, we propose a scheme to generate long-lived spin squeezing in an ensemble of solid-state qubits interacting with electromagnetic noise emitted by a squeezed solid-state bath. We identify the conditions under which quantum correlations within the bath can be transferred to the qubit array, driving it into an entangled state independently of its initial configuration. To assess the experimental feasibility of our approach, we analyze the dynamics of an array of solid-state spin defects coupled to a common ferromagnetic bath, which is driven into a non-equilibrium squeezed state through its interaction with a surface acoustic wave mode. Our results demonstrate that the ensemble can exhibit steady-state spin squeezing under suitable conditions, opening new pathways for the generation of robust many-body entanglement in solid-state spin ensembles.

NV centers↗
DOE OSTI2013

Anisotropy in solid inflation

In the model of solid / elastic inflation, inflation is driven by a source that has the field theoretical description of a solid. To allow for prolonged slow roll inflation, the solid needs to be extremely insensitive to the spatial expansion. We point out that, because of this property, the solid is also rather inefficient in erasing anisotropic deformations of the geometry. This allows for a prolonged inflationary anisotropic solution, providing the first example with standard gravity and scalar fields only which evades the conditions of the so called cosmic no-hair conjecture. We compute the curvature perturbations on the anisotropic solution, and the corresponding phenomenological bound on the anisotropy. Finally, we discuss the analogy between this model and the f(φ)F{sup 2} model, which also allows for anisotropic inflation thanks to a suitable coupling between the inflaton φ and a vector field. We remark that the bispectrum of the curvature perturbations in solid inflation is enhanced in the squeezed limit and presents a nontrivial angular dependence, as had previously been found for the f(φ)F{sup 2} model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Controlling Rayleigh-Taylor Instabilities in Magnetically Driven Solid Metal Shells by Means of a Dynamic Screw Pinch

Magnetically driven implosions of solid metal shells are an effective vehicle to compress materials to extreme pressures and densities. Rayleigh-Taylor instabilities (RTI) are ubiquitous, yet typically undesired features in all such experiments where solid materials are rapidly accelerated to high velocities. In cylindrical shells (“liners”), the magnetic field driving the implosion can exacerbate the RTI. Here, we suggest an approach to implode solid metal liners enabling a remarkable reduction in the growth of magnetized RTI (MRTI) by employing a magnetic drive with a tilted, dynamic polarization, forming a dynamic screw pinch. Our calculations, based on a self-consistent analytic framework, demonstrate that the cumulative growth of the most deleterious MRTI modes may be reduced by as much as 1 to 2 orders of magnitude. One key application of this technique is to generate increasingly stable, higher-performance implosions of solid metal liners to achieve fusion [M. R. Gomez et al., Phys. Rev. Lett. 113, 155003 (2014)]. Finally, we weigh the potentially dramatic benefits of the solid liner dynamic screw pinch against the experimental tradeoffs required to achieve the desired drive field history and identify promising designs for future experimental and computational studies.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Thermodynamics of copper‐manganese and copper‐iron spinel solid solutions

Abstract High‐temperature oxide melt solution calorimetry has been performed to investigate the energetics of spinel solid solutions in the Mn 3 O 4 ‐CuMn 2 O 4 and Fe 3 O 4 ‐CuFe 2 O 4 systems. The spinel solid solutions were synthesized by a ceramic route and calcined at appropriate temperatures to obtain single phase samples. The drop solution enthalpies of the solid solutions in the Mn 3 O 4 ‐CuMn 2 O 4 system are the same within experimental error as the enthalpies of drop solution of mechanical mixtures of the end‐members, indicating a zero heat of mixing, i.e., ideal mixing in terms of enthalpy. In Fe 3 O 4 ‐CuFe 2 O 4 , the drop solution enthalpy of the solid solutions shows a positive deviation from those of the mechanical mixture of the end‐members, suggesting negative mixing enthalpy. The formation enthalpies of the spinel solid solutions from their constituent oxides plus oxygen and from the elements were also determined.

Sahu, Sulata K.↗
DOE OSTI2016

Consequences of air around an ionization chamber: Are existing solid phantoms suitable for reference dosimetry on an MR-linac?

Purpose: A protocol for reference dosimetry for the MR-linac is under development. The 1.5 T magnetic field changes the mean path length of electrons in an air-filled ionization chamber but has little effect on the electron trajectories in a surrounding phantom. It is therefore necessary to correct the response of an ionization chamber for the influence of the magnetic field. Solid phantoms are used for dosimetry measurements on the MR-linac, but air is present between the chamber wall and phantom insert. This study aimed to determine if this air influences the ion chamber measurements on the MR-linac. The absolute response of the chamber and reproducibility of dosimetry measurements were assessed on an MR-linac in solid and water phantoms. The sensitivity of the chamber response to the distribution of air around the chamber was also investigated. Methods: Measurements were performed on an MR-linac and replicated on a conventional linac for five chambers. The response of three waterproof chambers was measured with air and with water between the chamber and the insert to measure the influence of the air volume on absolute chamber response. The distribution of air around the chamber was varied indirectly by rotating each chamber about the longitudinal chamber axis in a solid phantom and a water phantom (waterproof chambers only) and measuring the angular dependence of the chamber response, and varied directly by displacing the chamber in the phantom insert using a paper shim positioned at different orientations between the chamber casing and the insert. Results: The responses of the three waterproof chambers measured on the MR-linac were 0.7%–1.2% higher with water than air in the chamber insert. The responses of the chambers on the conventional linac changed by less than 0.3% when air in the insert was replaced with water. The angular dependence of the chambers ranged from 0.6% to 1.9% in the solid phantom on the MR-linac but was less than 0.5% in water on the MR-linac and less than 0.3% in the solid phantom on the conventional linac. Inserting a shim around the chamber induced changes of the chamber response in a magnetic field of up to 2.2%, but the change in chamber response on the conventional linac was less than 0.3%. Conclusions: The interaction between the magnetic field and secondary electrons in the air around the chamber reduces the charge collected from 0.7% to 1.2%. The large angular dependence of ion chambers measured in the plastic phantom in a magnetic field appears to arise from a change of air distribution as the chamber is moved within the insert, rather than an intrinsic isotropy of the chamber sensitivity to radiation. It is recommended that reference dosimetry measurements on the MR-linac can be performed only in water, rather than in existing plastic phantoms.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Transforming from planar to three-dimensional lithium with flowable interphase for solid lithium metal batteries

Solid-state lithium (Li) metal batteries are prominent among next-generation energy storage technologies due to their significantly high energy density and reduced safety risks. Previously, solid electrolytes have been intensively studied and several materials with high ionic conductivity have been identified. However, there are still at least three obstacles before making the Li metal foil-based solid-state systems viable, namely, high interfacial resistance at the Li/electrolyte interface, low areal capacity, and poor power output. The problems are addressed by incorporating a flowable interfacial layer and three-dimensional Li into the system. The flowable interfacial layer can accommodate the interfacial fluctuation and guarantee excellent adhesion at all time, whereas the three-dimensional Li significantly reduces the interfacial fluctuation from the whole electrode level (tens of micrometers) to local scale (submicrometer) and also decreases the effective current density for high-capacity and high-power operations. As a consequence, both symmetric and full-cell configurations can achieve greatly improved electrochemical performances in comparison to the conventional Li foil, which are among the best reported values in the literature. Noticeably, solid-state full cells paired with high–mass loading LiFePO4 exhibited, at 80°C, a satisfactory specific capacity even at a rate of 5 C (110 mA·hour g -1 ) and a capacity retention of 93.6% after 300 cycles at a current density of 3 mA cm -2 using a composite solid electrolyte middle layer. In addition, when a ceramic electrolyte middle layer was adopted, stable cycling with greatly improved capacity could even be realized at room temperature.

25 ENERGY STORAGE↗
DOE OSTI2017

Simulation of the Effect of Contact Area Loss in All-Solid-State Li-Ion Batteries

Maintaining the physical contact between the solid electrolyte and the electrode is important to improve the performance of all-solid-state batteries. Imperfect contact can be formed during cell fabrication and will be worsened due to cycling, resulting in degradation of the battery performance. In this paper, the effect of imperfect contact area was incorporated into a 1-D Newman battery model by assuming the current and Li concentration will be localized at the contacted area. Constant current discharging processes at different rates and contact areas were simulated for a film-type Li|LiPON|LiCoO 2 all-solid-state Li-ion battery. The capacity drop was correlated with the contact area loss. It was found at lower cutoff voltage, the correlation is almost linear with a slope of 1; while at a higher cutoff voltage, the dropping rate is slower. To establish the relationship between the applied pressure and the contact area, Persson's contact mechanics theory was applied, as it uses self-affined surfaces to simplify the multi-length scale contacts in all-solid-state batteries. The contact area and pressure were computed for both film-type and bulk-type all-solid-state Li-ion batteries. The model is then used to suggest how much pressures should be applied to recover the capacity drop due to contact area loss.

25 ENERGY STORAGE↗
DOE OSTI2017

Solidify, An LLVM pass to compile LLVM IR into Solidity

The software currently compiles LLVM IR into Solidity (Ethereum’s dominant programming language) using LLVM’s pass library. Specifically, his compiler allows us to convert an arbitrary DSL into Solidity. We focus specifically on converting Domain Specific Languages into Solidity due to their ease of use, and provable properties. By creating a toolchain to compile lightweight domain-specific languages into Ethereum's dominant language, Solidity, we allow non-specialists to effectively develop safe and useful smart contracts. For example lawyers from a certain firm can have a proprietary DSL that codifies basic laws safely converted to Solidity to be securely executed on the blockchain. In another example, a simple provenance tracking language can be compiled and securely executed on the blockchain.

Kothapalli, Abhiram↗
DOE OSTI2014

Comparison of enzymatic reactivity of corn stover solids prepared by dilute acid, AFEX™, and ionic liquid pretreatments

Background: Pretreatment is essential to realize high product yields from biological conversion of naturally recalcitrant cellulosic biomass, with thermochemical pretreatments often favored for cost and performance. In this study, enzymatic digestion of solids from dilute sulfuric acid (DA), ammonia fiber expansion (AFEX™), and ionic liquid (IL) thermochemical pretreatments of corn stover were followed over time for the same range of total enzyme protein loadings to provide comparative data on glucose and xylose yields of monomers and oligomers from the pretreated solids. The composition of pretreated solids and enzyme adsorption on each substrate were also measured to determine. The extent glucose release could be related to these features. Results: Corn stover solids from pretreatment by DA, AFEX, and IL were enzymatically digested over a range of low to moderate loadings of commercial cellulase, xylanase, and pectinase enzyme mixtures, the proportions of which had been previously optimized for each pretreatment. Avicel® cellulose, regenerated amorphous cellulose (RAC), and beechwood xylan were also subjected to enzymatic hydrolysis as controls. Yields of glucose and xylose and their oligomers were followed for times up to 120 hours, and enzyme adsorption was measured. IL pretreated corn stover displayed the highest initial glucose yields at all enzyme loadings and the highest final yield for a low enzyme loading of 3 mg protein/g glucan in the raw material. However, increasing the enzyme loading to 12 mg/g glucan or more resulted in DA pretreated corn stover attaining the highest longer-term glucose yields. Hydrolyzate from AFEX pretreated corn stover had the highest proportion of xylooligomers, while IL produced the most glucooligomers. However, the amounts of both oligomers dropped with increasing enzyme loadings and hydrolysis times. IL pretreated corn stover had the highest enzyme adsorption capacity. Conclusions: Initial hydrolysis yields were highest for substrates with greater lignin removal, a greater degree of change in cellulose crystallinity, and high enzyme accessibility. Final glucose yields could not be clearly related to concentrations of xylooligomers released from xylan during hydrolysis. Overall, none of these factors could completely account for differences in enzymatic digestion performance of solids produced by AFEX, DA, and IL pretreatments.

09 BIOMASS FUELS↗
DOE OSTI2020

Data from High Solids Loading Biorefinery for the Production of Cellulosic Sugars from Bioenergy Sorghum

A novel process applying high solids loading in chemical-free pretreatment and enzymatic hydrolysis was developed to produce sugars from bioenergy sorghum. Hydrothermal pretreatment with 50% solids loading was performed in a pilot scale continuous reactor followed by disc refining. Sugars were extracted from the enzymatic hydrolysis at 10% to 50% solids content using fed-batch operations. Three surfactants (Tween 80, PEG 4000, and PEG 6000) were evaluated to increase sugar yields. Hydrolysis using 2% PEG 4000 had the highest sugar yields. Glucose concentrations of 105, 130, and 147 g/L were obtained from the reaction at 30%, 40%, and 50% solids content, respectively. The maximum sugar concentration of the hydrolysate, including glucose and xylose, obtained was 232 g/L. Additionally, the glucose recovery (73.14%) was increased compared to that of the batch reaction (52.74%) by using two-stage enzymatic hydrolysis combined with fed-batch operation at 50% w/v solids content.

Conversion↗
DOE OSTI2019

Interface effects on self-forming rechargeable Li/I 2 -based solid state batteries

Solid state batteries are an emerging alternative to traditional liquid electrolyte cells that provide potential for safe and high-energy density power sources. This report describes a self-forming, solid state battery based on the Li/I 2 couple using an LiI-rich LiI(3-hydroxypropionitrile) 2 electrolyte (LiI–LiI(HPN) 2 ). As the negative and positive active materials are generated in situ, the solid electrolyte–current collector interfaces play a critical role in determining the electrochemical response of the battery. Furthermore, we report the investigation of solid electrolyte–current collector interfaces with a self-forming LiI–LiI(HPN) 2 solid electrolyte and the role of varying interface design in reducing resistance during cycling.

25 ENERGY STORAGE↗
DOE OSTI2014

SESAME 96170, a solid-liquid equation of state for CeO2

I describe an equation of state (EOS) for the low-pressure solid phase and liquid phase of cerium (IV) oxide, CeO 2 . The models and parameters used to calculate the EOS are presented in detail, and I compare with data for the full-density crystal. Hugoniot data are available only for high-porosity powders, and I discuss difficulties in comparing with such data. I have constructed SESAME 96170, an EOS for cerium (IV) oxide that includes the ambient solid and liquid phases. The EOS extends over the full standard SESAME range, but should not be used at low temperatures and high densities because of the lack of a high-pressure solid phase. I have described the models used to compute the three terms of the EOS (cold curve, nuclear, and thermal electronic), and I have given the parameters used in the models. They were determined by comparison with experimental data at P = 1 atm, including the constant-pressure specific heat, coefficient of thermal expansion, and melting and boiling points. The EOS compares well with data in its intended range of validity, but the presence of high-frequency optical modes in its phonon spectrum limits the agreement of our models with thermal data. The next step is to construct a multiphase EOS that includes the low- and high-pressure solid phases and the liquid. The DAC data from Duclos will most strongly constrain the parameters of the high-pressure solid. A remaining issue is the comparison of the crystal-density EOS with experimental Hugoniot data, which are taken at much lower initial data because the samples are porous powders. A satisfactory means of modeling porosity, allowing comparison of theory and experiment, has not yet been produced.

36 MATERIALS SCIENCE↗
DOE OSTI2013

A coupled transport and solid mechanics formulation with improved reaction kinetics parameters for modeling oxidation and decomposition in a uranium hydride bed.

Modeling of reacting flows in porous media has become particularly important with the increased interest in hydrogen solid-storage beds. An advanced type of storage bed has been proposed that utilizes oxidation of uranium hydride to heat and decompose the hydride, releasing the hydrogen. To reduce the cost and time required to develop these systems experimentally, a valid computational model is required that simulates the reaction of uranium hydride and oxygen gas in a hydrogen storage bed using multiphysics finite element modeling. This SAND report discusses the advancements made in FY12 (since our last SAND report SAND2011-6939) to the model developed as a part of an ASC-P&EM project to address the shortcomings of the previous model. The model considers chemical reactions, heat transport, and mass transport within a hydride bed. Previously, the time-varying permeability and porosity were considered uniform. This led to discrepancies between the simulated results and experimental measurements. In this work, the effects of non-uniform changes in permeability and porosity due to phase and thermal expansion are accounted for. These expansions result in mechanical stresses that lead to bed deformation. To describe this, a simplified solid mechanics model for the local variation of permeability and porosity as a function of the local bed deformation is developed. By using this solid mechanics model, the agreement between our reacting bed model and the experimental data is improved. Additionally, more accurate uranium hydride oxidation kinetics parameters are obtained by fitting the experimental results from a pure uranium hydride oxidation measurement to the ones obtained from the coupled transport-solid mechanics model. Finally, the coupled transport-solid mechanics model governing equations and boundary conditions are summarized and recommendations are made for further development of ARIA and other Sandia codes in order for them to sufficiently implement the model.

Salloum, Maher N.↗
DOE OSTI2013

Results of Characterization and Retrieval Testing on Tank 241-C-110 Heel Solids

Nine samples of heel solids from tank 241-C-110 were delivered to the 222-S Laboratory for characterization and dissolution testing. After being drained thoroughly, the sample solids were primarily white to light-brown with minor dark-colored inclusions. The maximum dimension of the majority of the solids was <2 mm; however, numerous pieces of aggregate, microcrystalline, and crystalline solids with maximum dimensions ranging from 5-70 mm were observed. In general, the larger pieces of aggregate solids were strongly cemented.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗