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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantifying Size Effects on Thermal Transport in CsPbBr 3 Nanocrystal Films

Colloidal lead halide perovskite nanocrystals (LHP NCs) are promising semiconductor materials for optoelectronic applications due to their strong quantum confinement, near-unity photoluminescence quantum yields, and tunable emission characteristics. However, their modest thermal stability remains a challenge, particularly at smaller core diameters due to enhanced phonon scattering at inorganic core-organic ligand interfaces. In this work, we directly quantify size-dependent thermal conductivity (κ) in lecithin-capped CsPbBr 3 NC thin films using a transducer-free, vibrational pump–visible probe (VPVP) spectroscopy technique. A mid-infrared pump thermally excites the ligand shell, while a broadband probe tracks transient reflectance change correlated to lattice temperature decay. Finite-element modeling of the decay dynamics yields κ values from 0.13 to 0.16 W·m –1 ·K –1 for NC films with sub-10 nm core diameter, significantly lower than those of its bulk counterpart. A steep κ suppression with decreasing NC size emphasizes the dominant role of ligand shells and boundary effects in thermal transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Magnetized ablative Rayleigh-Taylor instability in three dimensions

Three-dimensional extended-magnetohydrodynamics simulations of the magnetized ablative Rayleigh-Taylor instability are presented. Previous two-dimensional (2D) simulations claiming perturbation suppression by magnetic tension are shown to be misleading, as they do not include the most unstable dimension. For perturbation modes along the applied field direction, the magnetic field simultaneously reduces ablative stabilization and adds magnetic tension stabilization; the stabilizing term is found to dominate for applied fields > 5 T, with both effects increasing in importance at short wavelengths. Additionally, for modes perpendicular to the applied field, magnetic tension does not directly stabilize the perturbation but can result in moderately slower growth due to the perturbation appearing to be 2D (albeit in a different orientation to 2D inertial confinement fusion simulations). In cases where thermal ablative stabilization is dominant the applied field increases the peak bubble-spike height. Resistive diffusion is shown to be important for short wavelengths and long timescales, reducing the effectiveness of tension stabilization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Extreme Nanoconfinement Dramatically Enhances Small Molecule Solubility in Nonpolar Polymers

Elucidating gas solubility in confined polymer systems addresses a fundamental gap in polymer physics and has important implications for gas barrier and separation technologies and polymer upcycling reactions. In this study, we examine the solubility of methanol and n-hexane in polystyrene and low-density polyethylene confined within the interstitial pores of disordered silica nanoparticle packings. Using capillary rise infiltration, these polymers are infiltrated into the nanoparticle packings. Gas solubility in these confined polymers is measured using a quartz crystal microbalance. Remarkably, confinement leads to a 10- to ∼100-fold increase in gas solubility. Systematic experiments reveal that pore size plays a dominant role in increasing solubility. In contrast, the molecular weight of the polymer and the surface wetting characteristics of the nanoparticles, achieved by hydrophobically modifying the nanoparticles, have minimal effects. By systematically varying penetrant polarity, polymer crystallinity, pore size, and nanopore surface chemistry, this study isolates geometric nanoconfinement as the dominant factor governing solubility enhancement in confined polymers. Atomistic simulations revealed that confinement and surface−polymer interactions both contribute to enhanced solubility, with polymer packing playing a significant role in modulating gas uptake. Here, these results suggest that the changes in the molecular arrangements of polymer segments underlie the observed trends. This study highlights the potential of confined polymers in engineering the separation performance of membranes and heterogeneously catalyzed polymer upcycling reactions.

alcohols↗
DOE OSTI2023

Assessing the potential of composite confining systems for secure and long-term CO 2 retention in geosequestration

A potential geologic target for CO 2 storage should ensure secure containment of injected CO 2 . Traditionally, this objective has been achieved by targeting reservoirs with overlying seals-regionally extensive, low permeability units that have been proven capable of retaining buoyant fluid accumulations over geologic time. However, considering that the amount of CO 2 is limited by a decadal injection period, vertical migration of CO 2 can be effectively halted by a composite system of discontinuous shale/silt/mudstone barriers in bedded sedimentary rocks. Here, we studied the impact of depositional architectures in a composite confining system on CO 2 migration and confinement at reservoir scale. We stochastically generated lithologically heterogeneous reservoir models containing discontinuous barriers consistent with statistical distributions of net-sand-to-gross-shale ratio (NTG) and horizontal correlation lengths derived from well log data and observations of producing hydrocarbon fields in Southern Louisiana. We then performed an extensive suite of reservoir simulations of CO 2 injection and post-injection to evaluate the sensitivity of CO 2 plume migration and pressure response of the composite system to a series of geologic and fluid parameters including the lateral continuity of barriers, NTG, permeability anisotropy within the sand body, and capillary pressure contrast between the sand and shale facies. The results indicate that lateral continuity of barriers and NTG are the dominant controls on CO 2 plume geometry and pressure build-up in the reservoir, while the impact of NTG is particularly pronounced. The significance of intraformational barriers becomes apparent as they facilitate the local capillary trapping of CO 2 . Those barriers improve the pore space occupancy by promoting a more dispersed shape of the plume and ultimately retard the buoyancy-driven upward migration of the plume post injection.

58 GEOSCIENCES↗
DOE OSTI2020

Progress in modelling fast-ion D-alpha spectra and neutral particle analyzer fluxes using FIDASIM

FIDASIM is a code that models signals produced by charge-exchange reactions between neutrals and ions (both fast and thermal) in magnetically confined plasmas. With the ion distribution function as input, the code predicts the efflux to a neutral particle analyzer diagnostic and the photon radiance of Balmer-alpha light to a fast-ion D α diagnostic, in addition to many other related quantities. A new, parallelized version of the Monte Carlo code FIDASIM has been developed in Fortran90 that is substantially faster than the original interactive data language version. Modified algorithms include more accurate treatments of the time dependent collisional-radiative equations that describe neutral energy levels, of the cloud of ‘halo’ neutrals that surround the injected neutral beam, and of finite Larmor radius effects. Enhanced physics capabilities include modelling ‘passive’ signals from cold edge neutrals, the ability to treat general three-dimensional magnetic confinement configurations, and calculations of diagnostic-specific weight functions that enable tomographic reconstructions of the fast-ion distribution function. Neutral beam attenuation, beam emission, and fast-ion birth profiles are also modelled. Finally, the new algorithms have been successfully validated against experimental data and new features have been tested through benchmarks between two independently developed versions of the code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Quantum Sieving for Isotopic Separations of Gases Using Porous Materials─30 Years of Progress

Here, this paper reviews theoretical and experimental efforts to establish microporous materials that can be used to separate isotopologues of molecular gases such as H 2 and D 2 . Emphasis is placed on use of simplified models to highlight the quantum phenomena that make these separations possible. In equilibrium adsorption, differences in zero point energy in the adsorbed states of molecules favor binding of heaver isotopologues (e.g. D 2 relative to H 2 ). Experimental data showing this effect was reported as early as 1933, but the theoretical work of Beenakkers et al. in 1995 [Chem. Phys. Lett. 232 (1995) 379-382] spurred modern efforts to develop materials with strong so-called quantum sieving. In porous materials where the transition state for molecular diffusion is more strongly confined than the energy minima associated with equilibrium adsorption, differences in zero point energies between these two sites can lead to isotopic differences in molecular diffusivities. This effect favors diffusion of heavier species (e.g. D 2 ) relative to lighter species (e.g. H 2 ). This so-called kinetic quantum sieving has been observed experimentally in porous carbons and in porous organic cage materials. We show that quantum tunneling, which favors hopping of lighter species across energy barriers, diminishes the strength of kinetic quantum sieving but that it appears to make only a small contribution to the net molecular diffusivities in many porous materials of practical interest.

Sholl, David S. [Oak Ridge National Laboratory (OR↗
DOE OSTI2022

Experimental study of compaction localization in carbonate rock and constitutive modeling of mechanical anisotropy

Abstract Sedimentary rocks are inherently anisotropic and prone to strain localization. While the influence of rock anisotropy on the brittle/dilative regime has been studied extensively, its influence on the ductile/compactive regime is much less explored. This paper discusses the anisotropic behavior of a high‐porosity carbonate rock from central Europe (the Maastricht Tuffeau). A set of triaxial tests with concurrent x‐ray tomography has been performed at different confining pressures. The anisotropic characteristics of this rock have been investigated by testing samples cored at different inclinations of the bedding, thus revealing non‐negligible effects of the coring direction on yielding and compaction behavior. Specifically, samples cored perpendicular to bedding display higher strength and longer stages of post‐yielding deformation before manifesting re‐hardening. Despite such alterations of the inelastic response, Digital Image Correlation has revealed that the strain localization mode is independent of the coring direction, thus being primarily affected by the confinement level. To capture the observed interaction between material anisotropy and compaction behavior at the continuum‐scale, an elastoplastic constitutive law has been proposed. For this purpose, a set of tensorial bases has been introduced to replicate how the oriented rock fabric modulates the yielding and plastic flow characteristics of the material. The analyses show that the impact of the coring direction on yield function and plastic flow rule is fundamentally different, thus requiring the use of distinct projection strategies (a strategy here defined heterotopic mapping). The performance of the model, studied through parametric analyses and by calibrating the experimental results, illustrates the improved capability of the proposed constitutive approach when applied to strongly anisotropic porous rocks.

Shahin, Ghassan↗
DOE OSTI2022

Bimetallic NiCo boride nanoparticles confined in a MXene network enable efficient ambient ammonia electrosynthesis

Ambient electrocatalytic nitrogen fixation is an emerging technology for green ammonia synthesis, but the absence of optimized, stable and performant catalysts can render its practical application challenging. Herein, bimetallic NiCo boride nanoparticles confined in MXene are shown to accomplish high-performance nitrogen reduction electrolysis. Taking advantage of the synergistic effect in specific compositions with unique electronic d and p orbits and typical architecture of rich nanosized particles embedded in the interconnected conductive network, the synthesized MXene@NiCoB composite demonstrates extensive improvements in nitrogen molecule chemisorption, active area exposure and charge transport. As a result, optimal NH 3 yield rate of 38.7 μg h -1 mgcat. -1 and Faradaic efficiency of 6.92% are acquired in 0.1 M Na 2 SO 4 electrolyte. Moreover, the great catalytic performance can be almost entirely maintained in the cases of repeatedly-cycled and long-term electrolysis. Theoretical investigations reveal that the nitrogen reduction reaction on MXene@NiCoB catalyst proceeds according to the distal pathway, with a distinctly-reduced energy barrier relative to the Co 2 B counterpart. In conclusion, this work may inspire a new route towards the rational catalyst design for the nitrogen reduction reaction.

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

Guiding centre motion for particles in a ponderomotive magnetostatic end plug

The Hamiltonian dynamics of a single particle in a rotating plasma column, interacting with an magnetic multipole is perturbatively solved for up to second order, using the method of Lie transformations. First, the exact Hamiltonian is expressed in terms of canonical action-angle variables, and then an approximate integrable Hamiltonian is introduced, using another set of actions and angles, which describe the centre of oscillation for the particle. The perturbation introduces an effective ponderomotive potential, which to leading order is positive. At the second order, the pseudopotential consists of a sum of terms of the Miller form, and can have either sign. Additionally, at second order, the ponderomotive interaction introduces a modification to the particle effective mass, when considering the motion along the column axis. It is found that particles can be axially confined by the ponderomotive potentials, but acquire radial excursions which scale as the confining potential. The radial excursions of the particle along its trajectory are investigated, and a condition for the minimal rotation frequency for which the particle remains radially confined is derived. Last, we comment on the changes to the aforementioned solution to the pseudopotentials and particle trajectory in the case of resonant motion, that is, a motion which has the same periodicity as the perturbation.

Rubin, T. (ORCID:0000000164850096)↗
DOE OSTI2023

Understanding Interfacial Block Copolymer Structure and Dynamics

Here, block copolymer (BCP) structure and dynamics were studied using small-angle neutron scattering (SANS), neutron spin echo (NSE) spectroscopy, and molecular dynamics (MD) simulations to obtain a fundamental understanding of the impact of an interfacial block on chain dynamics. A glassy block acted as the interface, and the dynamics of a rubbery block was studied. The rubbery block was protonated near the interface in one sample and near the chain end in another sample to observe the interfacial effect on the rubbery polymer. Analysis of the structure and dynamics revealed that the interfacial rubbery block was confined in layered morphologies and exhibited much slower dynamics than the chain-end rubbery block that was dispersed in the rubbery matrix. The interfacial rubbery block showed weaker dynamical relaxation than that at the chain end, and it also had critically important length scale dependence. Dynamical slowing was only observed at length scales significantly larger than the characteristic segmental length, and the disparity between interfacial and chain-end dynamics increased with increasing length.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Unraveling electronic correlations in warm dense quantum plasmas

The study of matter at extreme densities and temperatures has emerged as a highly active frontier at the interface of plasma physics, material science and quantum chemistry with relevance for planetary modeling and inertial confinement fusion. A particular feature of such warm dense matter is the complex interplay of Coulomb interactions, quantum effects, and thermal excitations, making its rigorous theoretical description challenging. Here, we demonstrate how ab initio path integral Monte Carlo simulations allow us to unravel this intricate interplay for the example of strongly compressed beryllium, focusing on two X-ray Thomson scattering data sets obtained at the National Ignition Facility. We find excellent agreement between simulation and experiment with a very high level of consistency between independent observations without the need for any empirical input parameters. Our results call into question previously used chemical models, with important implications for the interpretation of scattering experiments and radiation hydrodynamics simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Reducing dielectric loss and enhancing electrical insulation for multilayer polymer films by nanoconfined ion transport under high poling electric fields

High temperature polar polymers have demonstrated potential for good thermal stability and high dielectric constant at the same time. However, polarization of contaminated impurity ions in polar polymers, even at the ppm level, can significantly increase the dielectric loss at high temperature and low frequencies. One effective strategy to mitigate this problem is to multilayer them with a high temperature nonpolar dielectric polymer to confine impurity ion transport at the nanometer scale. In this study, confined ion transport in high temperature polycarbonate (HTPC)/poly(vinylidene fluoride) (PVDF) multilayer films under high AC electric fields was studied using a direct analytical simulation method. Different from the ion transport under low fields, the ion diffusion model failed to describe the ion transport under high electric fields. An exponential ion distribution profile, which was observed for the DC poling situation, was employed to implement the direct analytical simulation. Confined impurity ion transport under high AC fields was quantitatively understood. As the AC field increased, the mobile ion concentration decreased whereas the diffusion coefficient increased. The decrease of mobile ion concentration was explained by the blockage of impurity ions by the HTPC layers. This knowledge helped in the determination of optimal conditions to polarize impurity ions from the PVDF layers into the HTPC layers. After cooling below the glass transition temperature of HTPC, polarized impurity ions were locked inside the HTPC layers. As a result, increased discharge efficiency and enhanced electrical insulation (i.e., increased dielectric breakdown strength) were achieved for the polarized multilayer films.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Design optimization for Richtmyer–Meshkov instability suppression at shock-compressed material interfaces

We report the Richtmyer–Meshkov instability (RMI) is a phenomenon that occurs at the interface of two substances of different densities due to an impulsive acceleration, such as a shock wave passing through this interface. Under these conditions, the instability can be seen as interface perturbations begin to grow into narrow jets or spikes of one substance that propagate into the other. In some cases, this interface may involve an elastic–plastic material, which can play a significant role in the development and behavior of the RMI. The ability to effectively control RMI jetting and spike growth is one major limiting factor in technological challenges, such as inertial confinement fusion, that involve using high-pressure shock waves to implode a fuel target. The propagation of RMI growth can lead to increased asymmetry in this implosion process and significantly reduce the obtained energy yield. We use hydrodynamics simulations of impactor shock-compression experiments and methods based in design optimization to suppress RMI spike growth by altering the geometry and other properties of a shock-compressed elastic–plastic material target that shares an interface with atmospheric air. These hydrodynamics simulations use an arbitrary Lagrangian–Eulerian method with a high-order finite element approach. Our results demonstrate that RMI suppression can be achieved by intentionally creating a separate upstream interface instability to counteract the growth of long narrow RMI spikes at an interface with initial perturbations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Detection of coherent optical phonons in a thin bismuth film by ultrafast electron diffraction

Coherent dynamics of lattice oscillations in a ∼20-nm-thick film obtained by thermal sputtering of bismuth is studied using ultrashort electron bunches synchronised with femtosecond laser pulses irradiating the sample. The Fourier analysis of ultrafast electron diffraction (UED) data shows that the observed modulation of the signal is due to the ensemble of modes corresponding to optical phonons with frequencies of approximately 3, 6 and 9 THz. A conclusion is made that these peaks correspond to the manifestation of the bismuth A{sub 1g} mode (three-terahertz peak), as well as its first and second overtones, which is probably due to quantum confinement in a 20-nm Bi nanostructure. The possibility of a detailed study of the quantum-size effect in bismuth with the help of a transmission UED is analysed. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Basis light-front quantization for the Λ b and Σ b baryons

Within the basis light-front quantization framework, we compute the masses and light-front wave functions of the Λ b baryon and its isospin triplet counterparts Σ b + , Σ b 0 , and Σ b − using a light-front effective Hamiltonian in the leading Fock sector. These wave functions are obtained as eigenstates of the effective Hamiltonian, which incorporates the one-gluon exchange interaction with fixed coupling and a three-dimensional confinement potential. With the quark masses and the couplings as adjustable parameters, the computed masses are set within the experimental range. The resulting predictions for their electromagnetic properties align well with other theoretical calculations. Additionally, the parton distribution functions (PDFs) of these baryons are obtained for the first time, with gluon and sea quark distributions dynamically generated through QCD evolution of the valence quark PDFs. Published by the American Physical Society 2025

Meng, Lingdi (ORCID:0009000096439904)↗
DOE OSTI2022

Loss of energetic particles due to resistive wall mode instability in ITER

Effects of an unstable n = 1 (n is the toroidal mode number) resistive wall mode (RWM) on the energetic particle (EP) confinement and loss are numerically investigated, for an ITER steady state scenario with 10 MA plasma current and 5.3 T toroidal field. The eigenfunction of the RWM is computed, with the associated three-dimensional magnetic field perturbation superposed with the 2D equilibrium field for tracing the EP drift orbits. Considered are mono-energetic EPs at 0.5 MeV and 1 MeV for deuterium ions, and 3.5 MeV for fusion-born alphas, with a range of distribution in the particle pitch angle. Modeling finds that less than 20% of EPs can be lost to the limiting surface in ITER assuming a source distribution uniform in minor radius, due to an unstable RWM that produces 100 Gauss poloidal field perturbation at the outboard mid-plane just inside the (effective) resistive wall surface. On top of the initial prompt drift orbit loss for counter-current EPs, the RWM induced particle loss occurs on a one second time scale, which is comparable to the RWM growth time in ITER. The 'wetted' area, due to the lost EPs striking the limiting surface, is generally found to be large due to the RWM. This is a favorable prediction for ITER. Here, the loss distribution in the poloidal angle is more uniform for co-current EPs. Counter-current EPs experience outward orbit drift when launched from the low-field side, and tend to more often hit the bottom region of the limiting surface.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Cross-code comparison of the impact of the fill tube on high yield implosions on the National Ignition Facility

Fill tubes are used to inject deuterium and tritium fuel into inertial confinement fusion capsules fielded on the National Ignition Facility. These fill tubes have been shown to have a detrimental effect on capsule performance, primarily by introducing a low-density pathway into the central fuel region that enables the jetting of ablation material into the hot spot. Due to the complexity of the highly nonlinear flow associated with the fill tube and the challenge of diagnosing the evolution of the fill tube jet late in the implosion experiments, the uncertainty in how this perturbation source evolves is great. In this work, we report on the results of a detailed code comparison performed to understand uncertainties in computational modeling of the impact of fill tubes on implosion performance. The study employed two radiation-hydrodynamics codes, HYDRA and xRAGE, which employ very different meshing strategies and hydrodynamics solvers, as well as two radiation transport methodologies, discrete ordinates and multi-group diffusion. Our results demonstrate generally good agreement between codes through most of the implosion although they indicate sensitivity to opacity averaging methods. Late in the implosion, differences arise in the distribution and amount of contaminant although these differences have a remarkably small impact on the amount of yield reduction due to the fill tube. While these results demonstrate sensitivity in fill tube modeling to algorithmic choices, the observed differences between codes are small relative to known sensitivities due to expected variations in the fill tube geometry. Finally, we have developed a methodology for performing multi-group diffusion simulations that show good agreement with the more accurate discrete ordinates method

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗