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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Multicomponent mutual diffusion in the warm, dense matter regime

In this work, we present the formulation, simulations, and results for multicomponent mutual diffusion coefficients in the warm, dense matter regime. While binary mixtures have received considerable attention for mass transport, far fewer studies have addressed ternary and more complex systems. We therefore explicitly examine ternary systems utilizing the Maxwell-Stefan formulation that relates diffusion to gradients in the chemical potential. Onsager coefficients then connect the macroscopic diffusion to microscopic particle motions, evinced in trajectories characterized by positions and velocities, through various autocorrelation functions (ACFs). These trajectories are generated by molecular dynamics (MD) simulations either through the Born-Oppenheimer approximation, which treats the ions classically and the electrons quantum-mechanically by an orbital-free density-functional theory, or through a classical MD approach with Yukawa pair-potentials, whose effective ionizations and electron screening length derive from quantal considerations. We employ the reference-mean form of the ACFs and determine the center-of-mass coefficients through a simple reference-frame-dependent similarity transformation. The Onsager terms in turn determine the mutual diffusion coefficients. We examine a representative sample of ternary mixtures as a function of density and temperature from those with only light elements (D-Li-C, D-Li-Al) to those with highly asymmetric mass components (D-Li-Cu, D-Li-Ag, H-C-Ag). We also follow trends in the diffusion as a function of number concentration and evaluated the efficacy of various approximations such as the Darken approximation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Self-Consistent Simulation of the Excitation of Compressional Alfvén Eigenmodes and Runaway Electron Diffusion in Tokamak Disruptions

Alfvénic modes in the current quench (CQ) stage of the tokamak disruption have been observed in experiments. In DIII-D the excitation of these modes is associated with the presence of high-energy runaway electrons (REs), and a strong mode excitation is often associated with the failure of RE plateau formation. In this work we present results of self-consistent kinetic-MHD simulations of RE-driven compressional Alfvén eigenmodes (CAEs) in DIII-D disruption scenarios, providing an explanation of the CQ modes. Simulation results reveal that high energy trapped REs can have resonance with the Alfvén mode through their toroidal precession motion, and the resonance frequency is proportional to the energy of REs. The mode frequencies and their relationship with the RE energy are consistent with experimental observations. Further, the perturbed magnetic fields from the modes can lead to spatial diffusion of REs including the nonresonant passing ones, thus providing the theoretical basis for a potential approach for RE mitigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Electrochemical and Chemical Insertion for Energy Transformation and Switching

Insertion is a widely utilized process for reversibly changing the stoichiometry of a solid through a chemical or electrochemical stimulus. Insertion is instrumental to many energy technologies, including batteries, fuel cells, and hydrogen storage, and has been the subject of extensive investigations. More recently, solid-state switching devices utilizing insertion have drawn significant interest; such devices dynamically switch a material's chemical stoichiometry, changing it from one state to another. This paper illustrates the fundamental properties and mechanisms of insertion, including reaction, diffusion, and phase transformation, and discusses recent developments in characterization in these fields. Finally, we also review new classes of recently demonstrated insertion devices, which reversibly switch mechanical and electronic properties, and show how the fundamental mechanisms of insertion can be used to design improved switching devices.

25 ENERGY STORAGE↗
DOE OSTI2021

Evaluating the Feasibility of Measuring and Analyzing Strain Caused by Changes in Barometric Pressure in the Vadose Zone

Changes in barometric pressure propagate into the subsurface where they can affect water level measurements in wells and cause vertical strain. Previous strain sensors were developed to measure vertical strain, but they were limited to measurements at a single depth, making it difficult to evaluate strains from a migrating pressure wave. Technology known as Coherence-length-gated Microwave Photonics Interferometry (CMPI) uses optical fiber sensors to measure strain at multiple locations. It has the potential to detect strain caused by variations in barometric pressure at multiple depths in the subsurface. The goal of this study is to evaluate the feasibility of using this technology to record the changes in vertical strain in the vadose zone from small fluctuations in air pressure. Propagation of these air pressure fluctuations is affected by hydrogeological properties such as water content and permeability. A second goal of this study is to evaluate how these properties affect the air pressure distribution, strain, and gas-phase diffusivity with a long-term goal of using strain to monitor the vadose zone. The focus of this study is on a suite of laboratory experiments that used a sand-filled column with an open head space. The CMPI fiber was packaged and embedded along the axis of the column to measure the strain at multiple locations while air pressure transducers were installed through the wall of the column. Small periodic fluctuations in air pressure, similar to barometric pressure fluctuations, were created in the head space of the column using an audio driven speaker driven at 4 Hz using a sinusoidal signal created by a function generator. Then, the fluctuations propagated along the column where they were measured by the transducers and recorded as functions of time. Initial tests were conducted using dry sand, but then additional tests were conducted after injecting water into the column, which changed the hydrologic and mechanical properties. Another experiment was conducted after creating a thin barrier to air flow, which was designed to simulate a thin layer of saturated ground during rainfall. A final experiment was conducted by changing the grain size of the material to create a heterogeneity in the upper half of the column. The suite of six experiments was conducted to highlight effects of variations in water content and heterogeneities on air pressure and vertical strain. Numerical simulations were also created to evaluate the laboratory data and to provide a baseline analysis for the results. The numerical simulations used the governing equations to linear poroelasticity and two-phase flow with boundary conditions representing the experiments. The conceptual model for strain caused by barometric pressure recognizes that a fluctuating barometric pressure causes fluctuations in the air pore pressure that decrease in amplitude and lag in time with increase depth. The pressure distribution results in two different loads that cause strain: 1.) a mechanical load as the barometric pressure acts on the ground surface; and 2.) pressure loading in the pore space. The results show that the total vertical strain is a contribution of both of these loads, and this is the strain that was observed in the laboratory. The lab experiments show that both air pressure and strain vary as sinusoids that propagate with depth. The amplitude of the air pressure and strain decrease as a function of depth in all the conditions that were evaluate. For example, in the dry sand, the amplitude of the air pressure decreases from 25 Pa at the head space to 5 Pa at a depth of 70 cm, whereas the amplitude of the strain decreases from 0.15 to 0.06 µε over the same depth interval. In many cases the amplitudes decrease is approximately negative exponential functions of depth. When water was injected into the sand and the saturation increased, the amplitude of the air pressure increased in the partially saturated sand but decreased sharply to zero where the soil was saturated. The strain decreased with depth, but the transition from partially to fully saturated conditions had little effect on the strain profile, even though it had a major effect on the air pressure. This apparently is because strain is caused by variations in both water and air pressure. The fluctuating air pressure caused the water pressure to fluctuate, which caused strain throughout the column. Phase delay of the air pressure and the strain both increase as linear to bi-linear functions of depth. The phase delays indicate that pressure propagates at a velocity of 7 to 8 m/s in dry or partially saturated sand, but it drops by more than an order of magnitude in the vicinity of the capillary fringe. The phase delays indicate the strain propagates faster than the pressure. The data indicate that the strain propagates from 1.2 to more than 4x faster than the pressure. Switching from sand to silt in the column caused the velocity of the pressure to drop by roughly half for both pressures, but curiously, it had little effect on the velocity of the strain.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Structural Tuning of Self‐Conductive Polymer as Gas Diffusion Layer for Electrocatalytic Reactions at High Current

Electrocatalytic conversions offer a promising route for sustainable chemical production using renewable energy. Gas diffusion layers (GDLs) enable selective product formation at high current densities but suffer from electrolyte flooding, and polytetrafluoroethylene (PTFE)-based GDLs typically require metal conductive layers, which constrain catalyst development. A recently developed GDL configuration, electropolymerized poly(3,4-ethylenedioxythiophene) (PEDOT)-coated PTFE, demonstrates notable flooding resistance, but suffers from gas diffusion limitations at elevated currents due to limited gas diffusion through the PEDOT layer. Here, different dopants in PEDOT are exploited to modify the physical properties and enhance gas transport. ClO 4 − -doped PEDOT exhibits superior performance due to optimized physical structure, leading to increased gas permeance and faradaic efficiency (FE) for CO production during electrocatalytic CO 2 reduction. Further optimization of coverage and thickness achieved by adjusting charge density led to an optimal configuration at 33 mC cm −2 . This GDL supports various metal electrocatalysts and demonstrates FE CO of > 90% for over 150 h at −200 mA cm −2 using a commercial silver electrocatalyst. This work highlights the importance of GDL engineering in enhancing performance and durability for long-term electrocatalytic processes.

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

Selective Nanoscale Mass Transport across Atomically Thin Single Crystalline Graphene Membranes

Atomically thin single crystals, without grain boundaries and associated defect clusters, represent ideal systems to study and understand intrinsic defects in materials, but probing them collectively over large area remains nontrivial. In this study, the authors probe nanoscale mass transport across large-area (≈0.2 cm 2 ) single-crystalline graphene membranes. A novel, polymer-free picture frame assisted technique, coupled with a stress-inducing nickel layer is used to transfer single crystalline graphene grown on silicon carbide substrates to flexible polycarbonate track etched supports with well-defined cylindrical ≈200 nm pores. Diffusion-driven flow shows selective transport of ≈0.66 nm hydrated K + and Cl - ions over ≈1 nm sized small molecules, indicating the presence of selective sub-nanometer to nanometer sized defects. This work presents a framework to test the barrier properties and intrinsic quality of atomically thin materials at the sub-nanometer to nanometer scale over technologically relevant large areas, and suggests the potential use of intrinsic defects in atomically thin materials for molecular separations or desalting.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Protection of graphite from salt and gas permeation in molten salt reactors

The reactor core, moderator and reflectors of a thermal spectrum advanced molten salt reactor will constitute multi-tons of graphite. Porous reactor-grade graphite, if unprotected, can be permeated by molten salt depending on the infiltrating pressure differential and entrance diameters of accessible graphite pores. Salt and gas permeation of graphite can affect microstructural properties and radiation behavior but also facilitate diffusion, deposition and retention of fission products and tritium. Because of the significant void volume of nuclear graphite, fission products and tritium retention due to salt permeation necessitates seal coatings or pore impregnation to reduce open porosity. Alternatively, very fine-grained graphite grades with low Xe permeability are being developed. In this work, we survey the current technologies for mitigating salt and gas transport into graphite.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Anharmonic Cation–Anion Coupling Dynamics Assisted Lithium‐Ion Diffusion in Sulfide Solid Electrolytes

Abstract Sulfide‐based lithium superionic conductors often show higher Li‐ion conductivity than other types of electrolyte materials. This work unveils a unique Li‐ion conductive behavior in these materials through the perspective of anharmonic coupling assisted Li‐ion diffusion. Li hopping events can happen simultaneously with various types of lattice dynamics, while only a statistically important synchronization of motions may indicate coupling. This method enables a direct evaluation of the coupling strength between these motions, which more fundamentally decides if a specific type of lattice motion is really anharmonically coupled to the Li hopping event and whether the coupling can facilitate the Li diffusion. By a new ab initio computational approach, this work unveils a unique phenomenon in prototype sulfide electrolytes in comparison with typical halide ones, that Li‐ion conduction can be boosted by the anharmonic coupling of low‐frequency Li phonon modes with high‐frequency anion stretching or flexing phonon modes, rather than the low‐frequency rotational modes. The coupling pushes Li ions toward the diffusion channels for reduced diffusion barriers. The result from the lower temperature range (≈0–300 K) of simulation can also be more relevant to the application of solid‐state batteries.

Chemistry↗
DOE OSTI2017

Influence of multi-species solute transport on modeling of hydrated Portland cement leaching in strong nitrate solutions

The differences between the predictions of Fickian diffusion and Nernst-Planck electro-diffusion based reactive transport models are investigated in the context of an important practical problem – leaching of Portland cement in strong nitrate porewater solutions under saturated conditions. Numerical results are presented for three distinct porewater solutions: deionized water, ammonium nitrate solution, and diluted porewater from a cementitious low-activity nuclear waste form. Solute concentrations predicted by the two transport models show significant differences: as much as a factor of two for ammonium nitrate leaching and as much as a factor of four for waste form leaching; whereas, negligible differences are observed for deionized water leaching. The major conclusion is that Fickian diffusion may be accurate enough for deionized water leaching, but electro-diffusion should be considered in the reactive solute transport modeling of ammonium nitrate decalcification and in the degradation modeling of cementitious materials exposed to nuclear waste form solutions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Spin-optomechanical cavity interfaces by deep subwavelength phonon-photon confinement

A central goal of quantum information science is transferring qubits between space, time, and modality. Spin-based systems in solids are promising quantum memories, but high-fidelity transfer of their quantum states to telecom optical fields remains challenging. Here, we introduce a phonon-mediated interface between spins in a diamond nanobeam optomechanical crystal and telecom optical fields by a simultaneous deep-subwavelength confinement of optical and acoustic fields with mode volumes $V_{\textrm{mech}}$$/Λ^3_\textrm{p} ~ 10^{-5}$ and $V_{\textrm{opt}}$$/λ^3 ~ 10^{−3}$, respectively. This confinement boosts the spin-mechanical coupling rate of Group-IV silicon vacancy (SiV − ) centers by an order of magnitude to ~ 32 MHz while retaining high acousto-optical couplings. The optical cavity couples to the spin irrespective of the emitter’s native excited states, avoiding spectral diffusion. Using Quantum Monte Carlo simulations, we estimate heralded entanglement fidelities exceeding 0.96 between two such interfaces. We anticipate broad utility beyond diamond emitter-telecom systems to most solid-state quantum memories.

Raniwala, Hamza [Massachusetts Inst. of Technology↗
DOE OSTI2016

Simulation and assessment of ion kinetic effects in a direct-drive capsule implosion experiment

The first simulations employing a kinetic treatment of both fuel and shell ions to model inertial confinement fusion experiments are presented, including results showing the importance of kinetic physics processes in altering fusion burn. A pair of direct drive capsule implosions performed at the OMEGA facility with two different gas fills of deuterium, tritium, and helium-3 are analyzed. During implosion shock convergence, highly non-Maxwellian ion velocity distributions and separations in the density and temperature amongst the ion species are observed. Finally, diffusion of fuel into the capsule shell is identified as a principal process that degrades fusion burn performance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Fuel-ion diffusion in shock-driven inertial confinement fusion implosions

The impact of fuel-ion diffusion in inertial confinement fusion implosions is assessed using nuclear reaction yield ratios and reaction histories. In T3He-gas-filled (with trace D) shock-driven implosions, the observed TT/T3He yield ratio is ∼2× lower than expected from temperature scaling. In D3He-gas-filled (with trace T) shock-driven implosions, the timing of the D3He reaction history is ∼50 ps earlier than those of the DT reaction histories, and average-ion hydrodynamic simulations cannot reconcile this timing difference. Both experimental observations are consistent with reduced T ions in the burn region as predicted by multi-ion diffusion theory and particle-in-cell simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Final Progress Report The U.S. Department of Energy Research Grant No. DE-SC0008660 Plasma Surface Interactions: Bridging from the Surface to the Micron Frontier through Leadership Class Computing

The choice of material for the plasma facing components (PFC), in particular, for divertor targets, is one of the main issues for future tokamak reactors. There are two major requirements for the PFC’s material: acceptable level of tritium retention and durability in a harsh environment of fusion grade plasma. Based on these criteria, some years ago it was decided that tungsten is an acceptable material for divertor targets in ITER. However, further experimental studies reveal that the irradiation of tungsten even with low energetic (well below sputtering threshold!) He containing plasma causes significant modification of surface morphology, formation of the layer of He nano-bubbles (in the temperature range T<1000 K), “fuzz” (for 1000 K 2000 K) (e.g. see Fig. 1). Recall that He, being an ash of D-T fusion reactions, is an inherent impurity in fusion plasma. The goals of the UCSD Applied Plasma Theory Group was: i) investigate the mechanisms of the formation of He nano-bubble layer and fuzz growth under He irradiation, as well as the physics of transport of hydrogen species in tungsten lattice, and ii) develop physics understanding of the models suitable for the incorporation into the Xolotl-PSI code based on the reaction-diffusion approach, which is the flagship of the whole SciDAC project [8], which can guide both numerical simulations and experimental studies. Here we just highlight our major accomplishments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Assessment of the literature about Be-W mixed material layer formation in the fusion reactor environment

All plasma facing surfaces in a fusion reactor, whether initially pure or an alloy, will rapidly evolve into a mixed material due to plasma-induced erosion, migration and redeposition. Beryllium (Be) erosion from the main chamber, and its transport and deposition on to a tungsten (W) divertor results in the growth of mixed Be-W layers, which can evolve to form beryllides. These Be-W mixed materials exhibit generally less desirable properties than pure tungsten or pure beryllium, such as lower melting points. In order to better understand the parameter space for growth of these alloys, this paper reviews the literature on Be-W mixed material formation experiments—in magnetically confined fusion reactors, in linear plasma test stands, and during thin-film deposition—and on computational modeling of Be-W interactions, as well as briefly assesses the Be-W growth kinetics. We conclude that the following kinetic steps drive the material mixing: adsorption of the implanted/deposited ion on the metal surface; diffusion of the implanted/deposited ion from surface into the bulk, which is accelerated by defects; and loss of deposited material through erosion. Adsorption dominates (or prevents) material mixing in thin-film deposition experiments, whereas diffusion drives material mixing in plasma exposures due to the energetic ion implantation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Direct Synthesis of Layer-Tunable and Transfer-Free Graphene on Device-Compatible Substrates Using Ion Implantation Toward Versatile Applications

Direct synthesis of layer-tunable and transfer-free graphene on technologically important substrates is highly valued for various electronics and device applications. State of the art in the field is currently a two-step process: a high-quality graphene layer synthesis on metal substrate through chemical vapor deposition (CVD) followed by delicate layer transfer onto device-relevant substrates. Here, we report a novel synthesis approach combining ion implantation for a precise graphene layer control and dual-metal smart Janus substrate for a diffusion-limiting graphene formation to directly synthesize large area, high quality, and layer-tunable graphene films on arbitrary substrates without the post-synthesis layer transfer process. Carbon (C) ion implantation was performed on Cu–Ni film deposited on a variety of device-relevant substrates. A well-controlled number of layers of graphene, primarily monolayer and bilayer, is precisely controlled by the equivalent fluence of the implanted C-atoms (1 monolayer ~4 × 10 15 C-atoms/cm 2 ). Upon thermal annealing to promote Cu-Ni alloying, the pre-implanted C-atoms in the Ni layer are pushed toward the Ni/substrate interface by the top Cu layer due to the poor C-solubility in Cu. As a result, the expelled C-atoms precipitate into a graphene structure at the interface facilitated by the Cu-like alloy catalysis. After removing the alloyed Cu-like surface layer, the layer-tunable graphene on the desired substrate is directly realized. The layer-selectivity, high quality, and uniformity of the graphene films are not only confirmed with detailed characterizations using a suite of surface analysis techniques but more importantly are successfully demonstrated by the excellent properties and performance of several devices directly fabricated from these graphene films. Molecular dynamics (MD) simulations using the reactive force field (ReaxFF) were performed to elucidate the graphene formation mechanisms in this novel synthesis approach. With the wide use of ion implantation technology in the microelectronics industry, this novel graphene synthesis approach with precise layer-tunability and transfer-free processing has the promise to advance efficient graphene-device manufacturing and expedite their versatile applications in many fields.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Comprehensive Review on the Development of Solid–State Metal–Air Batteries Operated on Oxide–Ion Chemistry

The recently developed solid oxide metal–air redox battery (SOMARB) operating on oxide-ion chemistry represents an emerging and promising energy storage technology, which is well suited for managing grid stability and efficiently harvesting renewable energy. Compared to widely reported metal–air batteries operating on liquid-phase alkali-ion or alkaline chemistries, the SOMARB uniquely features a direct reduction of the high concentration of O 2 molecules in the gas phase without invoking the detrimental formation of a diffusion-blocking oxide phase on the surface of the oxygen electrode. A typical SOMARB is composed of a reversible solid oxide cell (RSOC) and an energy storage unit (ESU), which is capable of storing a high capacity of energy at high power without safety concerns. In this article, the SOMARB concept birth and development are reviewed and discussed with the fundamental differences separating it from other types of metal–air batteries, along with the challenges and opportunities around commercialization. Particular focus is placed on the functional materials tailored for ESU and RSOC applications, including recent experimental and computational efforts to boost the redox activity of Fe-based ESU materials and the performance of intermediate temperature RSOCs. Lastly, candid opinions are offered on the challenges and opportunities facing the future development of SOMARBs toward large-scale energy storage applications.

08 HYDROGEN↗
DOE OSTI2024

Viability of Additively Manufactured Electrodes for Lithium-Ion Batteries

As the global economy becomes increasingly electrified, the demand for batteries and energy storage is expected to rise significantly, particularly in the transportation and electricity sectors. Lithium-ion batteries (LIBs) are currently the most advanced and widely used technology in this field. Traditionally, LIBs are manufactured using simple 2D planar geometries to maximize production efficiency and minimize costs. However, this approach limits energy density due to the restricted design flexibility of the electrodes. Additive manufacturing (AM) offers a promising solution to enhance the energy density and efficiency of LIBs by enabling the design of architectures that reduce diffusive losses and allow for a greater amount of active material to be incorporated within the same device footprint, thereby minimizing the use of inactive materials. Different AM techniques come with their own set of limitations, including printing speed, material compatibility, and scale, which must be considered when designing electrodes. Scalable and cost-effective methods are particularly important for electric vehicle batteries, while achieving higher energy densities in microbatteries is crucial for the miniaturization of wearable electronics and medical devices. Here, in this study, we simulate various 3D porous electrode designs for LIBs using graphite and nickel manganese cobalt oxide (NMC) electrodes. These designs are selected to represent structures that could be produced using different AM techniques, such as direct ink writing, fused deposition modeling, and stereolithography. Our results indicate that at higher charging rates and increased areal mass loading, 3D structures can outperform traditional 2D electrodes, although the benefits may diminish with more complex designs that are harder to manufacture. The observed gains in energy density are attributed to improved electrode utilization and reduced diffusive energy losses. This comprehensive analysis of structure–performance relationships will provide valuable insights to guide future research on 3D designs, material selection, and AM techniques for additively manufactured battery electrodes.

25 ENERGY STORAGE↗