Quantum Transport of the 2D Surface State in a Nonsymmorphic Semimetal
Not Available
2D topological nodal line semimetal↗
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Results for “TRANSPORT THEORY”
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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Fast ion relaxation in ITER mediated by Alfvén instabilities
Abstract We address the critical issue for future burning plasmas of whether high-energy fusion products or auxiliary heating-beam ions will be confined for a sufficiently long time to compensate for thermal plasma energy losses. This issue can be mitigated by one of the most deleterious collective phenomena—the instability of low, sub-cyclotron frequency Alfvén eigenmodes (AEs), such as toroidicity-induced AEs and reversed-shear AEs in the ITER steady-state scenario. Using a revised quasi-linear (QL) theory applied to energetic particle (EP) relaxation in the presence of AEs, we find that the AE instabilities can affect both neutral beam ions and alpha particles, although the resulting fast ion transport is expected to be modest if classical particle slowing down is assumed. On the other hand, the QL theory predicts that the AE amplitudes will be enhanced by the background microturbulence, although this topic remains outside our scope due to the significant numerical effort required to evaluate these effects. We report our results for EP relaxation dynamics obtained utilizing several tools: (i) a comprehensive linear stability study of the sub-cyclotron Alfvénic spectrum as computed by ideal magnetohydrodynamic NOVA simulations for the AE eigenproblem, (ii) drift kinetic NOVA-C calculations for wave–particle interaction and AE growth/damping rates, and (iii) predictive QL modeling coupled with the global transport code TRANSP to assess the EP relaxation on the equilibrium timescale.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Cross-field electron diffusion due to the coupling of drift-driven microinstabilities
In this paper, the nonlinear interaction between kinetic instabilities driven by multiple ion beams and magnetized electrons is investigated. Electron diffusion across magnetic field lines is enhanced by the coupling of plasma instabilities. Here, a two-dimensional collisionless particle-in-cell simulation is performed accounting for singly and doubly charged ions in a cross-field configuration. Consistent with prior linear kinetic theory analysis and observations from coherent Thomson scattering experiments, the present simulations identify an ion-ion two-stream instability due to multiply charged ions (flowing in the direction parallel to the applied electric field) which coexists with the electron cyclotron drift instability (propagating perpendicular to the applied electric field and parallel to the ExB drift). Small-scale fluctuations due to the coupling of these naturally driven kinetic modes are found to be a mechanism that can enhance cross-field electron transport and contribute to the broadening of the ion velocity distribution functions.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Efficient Intermolecular Charge Transport in π-Stacked Pyridinium Dimers Using Cucurbit[8]uril Supramolecular Complexes
Intermolecular charge transport through π-conjugated molecules plays an essential role in biochemical redox processes and energy storage applications. In this work, we observe highly efficient intermolecular charge transport upon dimerization of pyridinium molecules in the cavity of a synthetic host (cucurbit[8]uril, CB[8]). Stable, homoternary complexes are formed between pyridinium molecules and CB[8] with high binding affinity, resulting in an offset stacked geometry of two pyridiniums inside the host cavity. The charge transport properties of free and dimerized pyridiniums are characterized using a scanning tunneling microscope-break junction (STM-BJ) technique. Our results show that π-stacked pyridinium dimers exhibit comparable molecular conductance to isolated, single pyridinium molecules, despite a longer transport pathway and a switch from intra- to intermolecular charge transport. Control experiments using a CB[8] homologue (cucurbit[7]uril, CB[7]) show that the synthetic host primarily serves to facilitate dimer formation and plays a minimal role on molecular conductance. Molecular modeling using density functional theory (DFT) reveals that pyridinium molecules are planarized upon dimerization inside the host cavity, which facilitates charge transport. In addition, the π-stacked pyridinium dimers possess large intermolecular LUMO–LUMO couplings, leading to enhanced intermolecular charge transport. Altogether, this work demonstrates that supramolecular assembly can be used to control intermolecular charge transport in π-stacked molecules.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Mechanistic insight into the effects of A-site doping in perovskite nanorods on interfacial Li-ion and Na-ion transport in polymer–perovskite composite electrolytes
Composite polymer electrolytes (CPEs) offer a promising pathway to safer and higher energy density electrochemical energy storage yet optimizing interfacial ion transport remains a critical challenge due to high resistances and a lack of understanding of the complex interfacial electrostatic interactions. This work investigates the mechanistic origins of the interfacial ion transport enhancement in single-ion conducting (SIC) polymer electrolytes filled with A-site disordered perovskite LaxMyTiOz (LMTO) (M = Li, Na, K) nanorods. By integrating Density Functional Theory (DFT) with broadband dielectric spectroscopy (BDS) and pulsed-field-gradient NMR (PFG-NMR), we analyze the ion transport behavior in Li-based and Na-based SIC systems containing compositionally distinct LMTO fillers (LMTO800 and LMTO900). Specifically, we introduce the site-to-site energy difference (ΔE) descriptor, which extends beyond single-site descriptors such as adsorption energy and ion binding energies. We demonstrate that ΔE together with ion binding energies provide a more comprehensive picture of the energy landscape at the polymer–ceramic interface. The combined DFT and experimental results show that A-site doping in the ceramic filler can effectively modulate ΔE and ion binding energies, creating a favorable potential energy landscape that promotes enhanced ion transport along the interface. This comprehensive study illustrates the impact of ceramic compositional tuning on interfacial ion transport and provides materials design rules towards real-world applications.
B shepard, Lauren [Pennsylvania State University]↗
Role of Neutrals Versus Transport in Determining the Pedestal Density Structure: Final Technical Report
In fusion devices the plasma density plays a crucial role in determining the fusion reaction rate and has a direct impact on the fusion gain of a given device. This density is in general regulated by the particle sources and transport near the plasma edge, which give rise to an edge density pedestal. When predicting the performance of future devices, this density pedestal is often prescribed, rather than predicted, due to a lack of models which allow confident extrapolation. This project aims to advance these models through the focused validation of theoretical models related to the transport of fueling neutral particles, and through interpretive transport modeling in present day fusion plasmas, in which the penetration of neutrals is altered to better simulate future reactor-like conditions. Achievements in theory and model validation under this project have advanced our understanding of how much of the edge density profile is set by transport versus direct ionization, enabling interesting projections to future burning plasma devices.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Microscopic Mechanisms of Superionic Na-ion Conductivity in Crystalline and Amorphous NaMOCl 4 (M = Nb, Ta) Solid Electrolytes
Sodium-ion solid electrolytes offer a sustainable route toward next-generation batteries, but few match the performance of their lithium counterparts. Halide-based NaMOCl 4 (M = Nb, Ta) has recently emerged as a promising analogue to LiMOCl 4 , yet its structure–transport relationships remain unclear due to poor crystallinity in experiments. Here, we combine density functional theory and machine-learned molecular dynamics to reveal that crystalline NaMOCl 4 exhibits negligible room-temperature conductivity with high activation barriers arising from vacancy-mediated diffusion below an order–disorder transition. Above this transition, rotational and translational motion of the [MO 2/2 Cl 4 – ] ∞ chains create new Na sites and enhances transport. In contrast, the amorphous phase inherently supports facile, three-dimensional Na diffusion through dynamic framework flexibility. These results show that ordered crystalline phases hinder ionic transport, while disorder – either thermally induced or structural – facilitates it, revising prior assumptions from the Li system and providing design principles for high-conductivity Na halide electrolytes.
Wei, Grace [University of California, Berkeley, CA↗
Diamagnetic Loop Testing on DARHT-I
Diamagnetic loops (DML) can be used as a noninvasive method for measurements of beam size in electron beam accelerators that use solenoidal magnetic transport. The loop fundamentally measures the magnetic flux excluded by a diamagnetic object. A comprehensive theory relates the rms beam radius to the excluded flux measured by the DML. We have built, and calibrated a DML apparatus. Recently, this DML has been used to measure the size of the electron beam near the final focus of the DARHT-I flash-radiography accelerator. Results are in agreement with beam transport code predictions. In this article, we review and summarize the construction, calibration, and electron-beam testing of this DML.
43 PARTICLE ACCELERATORS↗
Theory and simulation of gap distance transitions in planar magnetically insulated transmission lines
Magnetically insulated transmission lines (MITLs) are critical components for efficiently transporting power from pulsed power sources to a diverse range of loads, including magneto-inertial confinement fusion and radiation production. This study investigates the behavior of planar MITLs, taking into account the source voltage and source and load impedances, using two-dimensional theory and simulations. Self-limited behavior, where the MITL operating impedance (voltage divided by current) is insensitive to the value of load impedance, is extended to small-to-large gap distance MITL transitions. Load-limited behavior, in which the load impedance is below the self-limited impedance, causes the MITL operating impedance to adjust to match the load impedance and can be extended to describe large-to-small transitions. In both cases, the operating impedance of the larger MITL section changes to match the self-limited operating impedance of the smaller section. This behavior extends to multiple transitions and to both low and high impedance loads. Assuming equilibration occurs (pulse duration larger than MITL transit time), the entire MITL operating impedance becomes the self-limited impedance of the smallest-gap MITL section or the load impedance, whichever is lower.
Darr, Adam M. [Sandia National Laboratories (SNL-N↗
Generalized impurity pinch in partially magnetized multi-ion plasma
In a two-ion-species plasma with disparate ion masses, heavy ions tend to concentrate in the low-temperature region of collisionally magnetized plasma and in the high-temperature region of collisionally unmagnetized plasma, respectively. Moreover, collisional magnetization can be determined as the ratio of the light ion gyrofrequency to the collision frequency of light and heavy ion species, and the behavior of this effect in the intermediate regime of partially magnetized plasma is predominantly dependent on this Hall parameter. Multi-ion cross-field transport has been described before in the collisionally magnetized plasma regime, and generalized pinch relations, which describe densities of ion species in equilibrium in that plasma, are found in the literature. Here, the role of collisional magnetization and Larmor magnetization in multi-ion collisional transport is clarified, and generalized pinch relations are extended to the partially magnetized regime in which the ion Hall parameter may be small, as long as electrons remain collisionally magnetized. Equilibrium ion density profiles have the same dependence on external forces and on each other regardless of collisional magnetization of ions. The expansion of the range of validity of multi-ion collisional transport models makes them applicable to a wider range of laboratory plasma conditions. In particular, ion density profiles evolve sufficiently fast for radial impurity transport to be observable around stagnation on MagLIF, leading to expulsion of heavy ion impurities from the hotspot as long as plasma becomes sufficiently collisionally magnetized during the implosion.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Staircase formation by resonant and non-resonant transport of potential vorticity
The E × B staircase is a quasi-periodic pattern of pressure profile corrugations. In this work, we present a new mechanism for E × B staircase formation that involves resonant transport versus non-resonant transport. We start from a potential vorticity evolution system and use quasi-linear theory, a model dispersion relation, and a bi-Lorentzian spectrum approximation, to construct the relation between the fluxes and the profiles. With these fluxes, we close the profile evolution equations and the extended turbulence intensity evolution equation, which together constitute a turbulence-profile evolution system. In this system, the Doppler effect from the E × B mean flow can cause resonance between trapped ion precession motion and the trapped ion mode, which drives a resonant transport contribution to the fluxes. The profiles will be flattened where the resonant transport is switched on. In contrast, for the regions of non-resonant transport, profiles are steeper. A quasi-periodic pattern of profile corrugation (the E × B staircase) spontaneously emerges in this system, which is the two states mentioned above, arranged as alternating layers in space. The feedback processes during the staircase pattern formation are identified. An estimate of the critical value of the boundary heat flux is obtained, above which the staircase formation will be triggered. An estimate scaling of the step size in the staircase pattern is obtained. The resonant turbulent transport is also a mechanism for collisionless saturation of zonal flow. Furthermore, this work is related to internal transport barrier formation and suggests some new scenarios, such as an enhanced confined L mode.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Single Entity Electrochemistry in Nanopore Electrode Arrays: Ion Transport Meets Electron Transfer in Confined Geometries
Electrochemical measurements conducted in confined volumes provide a powerful and direct means to address scientific questions at the nexus of nanoscience, biotechnology, and chemical analysis. How are electron transfer and ion transport coupled in confined volumes and how does understanding them require moving beyond macroscopic theories? Also, how do these coupled processes impact electrochemical detection and processing? We address these questions by studying a special type of confined-volume architecture, the nanopore electrode array, or NEA, which is designed to be commensurate in size with physical scaling lengths, such as the Debye length, a concordance that offers performance characteristics not available in larger scale structures. The experiments described here depend critically on carefully constructed nanoscale architectures that can usefully control molecular transport and electrochemical reactivity. We begin by considering the experimental constraints that guide the design and fabrication of zero-dimensional nanopore arrays with multiple embedded electrodes. These zero-dimensional structures are nearly ideal for exploring how permselectivity and unscreened ion migration can be combined to amplify signals and improve selectivity by enabling highly efficient redox cycling. Our studies also highlight the benefits of arrays, in that molecules escaping from a single nanopore are efficiently captured by neighboring pores and returned to the population of active redox species being measured, benefits that arise from coupling ion accumulation and migration. These tools for manipulating redox species are well-positioned to explore single molecule and single particle electron transfer events through spectroelectrochemistry, studies which are enabled by the electrochemical zero-mode waveguide (ZMW), a special hybrid nanophotonic/nanoelectronic architecture in which the lower ring electrode of an NEA nanopore functions both as a working electrode to initiate electron transfer reactions and as the optical cladding layer of a ZMW. Furthermore, while the work described here is largely exploratory and fundamental, we believe that the development of NEAs will enable important applications that emerge directly from the unique coupled transport and electron-transfer capabilities of NEAs, including in situ molecular separation and detection with external stimuli, redox-based electrochemical rectification in individually encapsulated nanopores, and coupled sorters and analyzers for nanoparticles.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Bounds on Transport from Univalence and Pole-Skipping
Not Available
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Upscaling Reactive Transport and Clogging in Shale Microcracks by Deep Learning
Fracture networks in shales exhibit multiscale features. A rock system may contain a few main fractures and thousands of microcracks, whose length and aperture are orders of magnitude smaller than the former. It is computationally prohibitive to resolve all the fractures explicitly for such multiscale fracture networks. One traditional approach is to model the small-scale features (e.g., microcracks in shales) as an effective medium. Although this fracture-matrix conceptualization significantly reduces the problem complexity, there are classes of physical processes that cannot be accurately upscaled by effective medium approximations, e.g., microcrack clogging during mineral reactions. Here, we employ deep learning in place of effective medium theory to upscale physical processes in small-scale features. Specifically, we consider reactive transport in a fracture-microcrack network where microcracks can be clogged by precipitation. A deep learning multiscale algorithm is developed, in which the microcracks are upscaled as a wall boundary condition of the main fractures. The wall boundary condition is constructed by recurrent neural networks, which take concentration histories as input and predict the solute transport from main fractures to microcracks. The deep learning multiscale algorithm is firstly employed in specific scenarios, then a general model is developed which can work under various conditions. The new approach is validated against fully resolved simulations and an analytical solution, providing a reliable and efficient solution for problems that cannot be upscaled by effective medium models.
58 GEOSCIENCES↗
Hydrodynamics of simply spinning black holes & hydrodynamics for spinning quantum fluids
We find hydrodynamic behavior in large simply spinning five-dimensional Anti-de Sitter black holes. These are dual to spinning quantum fluids through the AdS/CFT correspondence constructed from string theory. Due to the spatial anisotropy introduced by the angular momentum, hydrodynamic transport coefficients are split into groups longitudinal or transverse to the angular momentum, and aligned or anti-aligned with it. Analytic expressions are provided for the two shear viscosities, the longitudinal momentum diffusion coefficient, two speeds of sound, and two sound attenuation coefficients. Known relations between these coefficients are generalized to include dependence on angular momentum. The shear viscosity to entropy density ratio varies between zero and 1/(4π) depending on the direction of the shear. These results can be applied to heavy ion collisions, in which the most vortical fluid was reported recently. In passing, we show that large simply spinning five-dimensional Myers-Perry black holes are perturbatively stable for all angular momenta below extremality.
79 ASTRONOMY AND ASTROPHYSICS↗
Computational Modeling of Battery Materials
This chapter provides a broad overview of the various computational modeling techniques used to gain fundamental insights into coupled electrochemical processes that occur in battery materials at electronic-to-mesoscopic scales. Furthermore, representative successes of these techniques in modeling electrodes, electrolytes, and electrode-electrolyte interfaces are highlighted to establish the current state-of-the-art in the field.
25 ENERGY STORAGE↗
Effect of microphase separation on the limiting current density in hybrid organic-inorganic copolymer electrolytes
Hybrid organic-inorganic block copolymer electrolytes are of interest to enable batteries containing lithium metal anodes. The conductive block is a standard polymer electrolyte of poly(ethylene oxide) and the mechanically rigid block is an inorganic poly(acryloisobutyl polyhedral oligomeric silsesquioxane) polymer. Here, in this paper, we compare a poly(acryloisobutyl polyhedral oligomeric silsesquioxane)-b-poly(ethylene oxide)-b-poly(acryloisobutyl polyhedral oligomeric silsesquioxane) (POSS-PEO-POSS) triblock copolymer and a poly(ethylene oxide)-b- poly(acryloisobutyl polyhedral oligomeric silsesquioxane) (PEO-POSS) diblock copolymer mixed with lithium bis(trifluoromethanesulfonyl)imide salt. We have experimentally measured the limiting current density in lithium symmetric cells containing hybrid organic-inorganic electrolytes at 90 °C. The cells were polarized at a large range of applied current density. The diblock copolymer electrolyte exhibited a clear plateau in cell potential at all current densities below the limiting current density. At low applied current density, the triblock copolymer electrolyte also exhibited a clear plateau in cell potential. At currents approaching the limiting current density, the triblock copolymer electrolyte exhibited an underdamped potential profile. The cell potential did not reach a plateau at current densities above the limiting current in both systems. The diblock and triblock copolymer electrolytes were fully characterized using electrochemical methods to determine the ionic conductivity, cation current fraction, salt diffusion coefficient, and open circuit voltage as a function of salt concentration. Cell potential and salt concentration as functions of position in the cell at various current densities were calculated using Newman's concentrated solution theory. The theoretical limiting current density was calculated to be the current density at which salt is depleted at the cathode. We see quantitative agreement between experimental measurements and theoretical predictions for the limiting current density in the diblock copolymer electrolyte which has an ordered structure at all salt concentrations, while the experimental limiting current density is lower than the theoretical prediction for the triblock copolymer electrolyte, which exhibits a disordered morphology at high salt concentrations.
25 ENERGY STORAGE↗
Computing Thermodynamic Properties of Fluids Augmented by Nanoconfinement: Application to Pressurized Methane
Nanoconfined fluids exhibit remarkably different thermodynamic behavior compared to the bulk phase. These confinement effects render predictions of thermodynamic quantities of nanoconfined fluids challenging. In particular, confinement creates a spatially varying density profile near the wall that is primarily responsible for adsorption and capillary condensation behavior. Significant fluctuations in thermodynamic quantities, inherent in such nanoscale systems, coupled to strong fluid–wall interactions give rise to this near-wall density profile. Empirical models have been proposed to explain and model these effects, yet no first-principles based formulation has been developed. We present a statistical mechanics framework that embeds such a coupling to describe the effect of the fluid–wall interaction in amplifying the near-wall density behavior for compressible gases at elevated pressures such as pressurized methane in confinement. We show that the proposed theory predicts accurately the adsorbed layer thickness as obtained with small-angle neutron scattering measurements. Furthermore, the predictions of density under confinement from the proposed theory are shown to be in excellent agreement with available experimental and atomistic simulations data for a range of temperatures for nanoconfined methane. While the framework is presented for evaluating the near-wall density, owing to its rigorous foundation in statistical mechanics, the proposed theory can also be generalized for predicting phase-transition and nonequilibrium transport of nanoconfined fluids.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗