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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Long-pulse high-performance H-mode plasmas achieved on EAST

A record duration of a 310 s H-mode plasma (H 98y2 ~ 1.3, n e /n GW ~ 0.7, f BS > 50%) has been recently achieved on experimental advanced superconducting tokamak (EAST) with metal walls, exploiting the device's improved long-pulse capabilities. The experiment demonstrates good control of tungsten concentration, core/edge MHD stability, and particle and heat exhaust with an ITER-like tungsten divertor and zero injected torque, establishing a milestone on the path to steady-state long-pulse high-performance scenarios in support of ITER and CFETR. Important synergistic effects are leveraged toward this result, which relies purely on radio frequency (RF) powers for heating and current drive (H&CD). On-axis electron cyclotron heating enhances the H&CD efficiency from lower hybrid wave injection, increasing confinement quality and enabling fully non-inductive operation at high density (n e /n GW ~ 70%) and high poloidal beta (β P ~ 2.5). A small-amplitude grassy edge localized mode regime facilitates the RF power coupling to the H-mode edge and reduces divertor sputtering/erosion. The high energy confinement quality (H 98y2 ~ 1.3) is achieved with the experimental and simulated results pointing to the strong effect of Shafranov shift on turbulence. Transport analysis suggests that trapped electron modes dominate in the core region during the record discharge. The detailed physics processes (RF synergy, core-edge integration, confinement properties, etc.) of the steady-state operation will be illustrated in the content. In the future, EAST will aim at accessing more relevant dimensionless parameters to develop long-pulse high-performance plasma toward ITER and CFETR steady-state advanced operation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Chemomechanical effect of reduced graphene oxide encapsulation on hydrogen storage performance of Pd nanoparticles

Primary chemomechanical impacts of confinement on hydrogen storage performance are studied using a nanolaminate structure where reduced graphene oxide (rGO) encapsulates palladium (Pd) nanoparticles. Three contributing factors are identified that can alter the reaction enthalpy: nanosizing, chemical interaction with the encapsulant, and mechanical stress induced strain from a combination of clamping force and lateral pulling force exerted on the Pd nanoparticles. The mechanical contributions are quantified by combining transmission electron microscopy, ab initio computation, and continuum elasticity theory, from which the encapsulation is found to exert an additional strain of 4.96% and 2.99% before and after hydrogen absorption, respectively, increasing the Pd and Pd hydride (PdH x ) reaction enthalpy by 1.3–2.8 kJ (mol H 2 ) -1 . The effect of the chemical interaction with rGO also raises the reaction enthalpy by up to 1.6 kJ (mol H 2 ) -1 , while the nanosizing effect decreases the reaction enthalpy. The three contributing factors to the reaction enthalpy are found to be similar in magnitude, where the net effect is in agreement with the measured enthalpy increase of 3.7 kJ (mol H 2 ) -1 from the bulk value. Hydrogen absorption kinetics and capacity also improved, which is attributed to facile nucleation of the hydrogen-rich phase enabled by the inhomogeneous strain distribution over the encapsulated PdHx nanoparticles. These results demonstrate that the chemomechanical effect can be controlled in the nanolaminate structure, providing an ideal template for tuning hydrogen storage performance.

08 HYDROGEN↗
DOE OSTI2021

Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica

Here, we present a combined molecular dynamics (MD) simulation and X-ray absorption fine structure (XAFS) spectroscopic investigation of aqueous iron adsorption on nanoconfined amorphous silica surfaces. The simulation models examine the effects of pore size, pH (surface charge), iron valency, and counter-ion (chloride or hydroxide). The simulation methods were validated by comparing the coordination environment of adsorbed iron with coordination numbers and bond lengths derived from XAFS. In the MD models, nanoconfinement effects on local iron coordination were investigated by comparing results for unconfined silica surfaces and in confined domains within 2 nm, 4 nm, and 8 nm pores. Experimentally, coordination environments of iron adsorbed onto mesoporous silica with 4 nm and 8 nm pores at pH 7.5 were investigated. The effect of pH in the MD models was included by simulating Fe(II) adsorption onto negatively charged SiO 2 surfaces and Fe(III) adsorption on neutral surfaces. The simulation results show that iron adsorption depends significantly on silica surface charge, as expected based on electrostatic interactions. Adsorption on a negatively charged surface is an order of magnitude greater than on the neutral surface, and simulated surface coverages are consistent with experimental results. Pore size effects from the MD simulations were most notable in the adsorption of Fe(II) at deprotonated surface sites (SiO - ), but adsorption trends varied with concentration and aqueous Fe speciation. The coordination environment of adsorbed iron varied significantly with the type of anion. Considerable ion pairing with hydroxide anions led to the formation of oligomeric surface complexes and aqueous species, resulting in larger iron hydroxide clusters at higher surface loadings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Mitigation of mode-one asymmetry in laser-direct-drive inertial confinement fusion implosions

Nonuniformities present in the laser illumination and target in laser-driven inertial confinement fusion experiments lead to an asymmetric compression of the target, resulting in an inefficient conversion of shell kinetic energy to thermal energy of the hot-spot plasma. In this paper, the effects of asymmetric compression of cryogenic deuterium tritium laser-direct-drive implosions are examined using a suite of nuclear and x-ray diagnostics on the OMEGA laser. The neutron-averaged hot-spot velocity (u → hs ) and apparent ion temperature (T i ) asymmetry are determined from neutron time-of-flight measurements of the primary deuterium tritium fusion neutron energy spectrum, while the areal density (ρR) of the compressed fuel surrounding the hot spot is inferred from measurements of the scattered neutron energy spectrum. Here, the low-mode perturbations of the hot-spot shape are characterized from x-ray self-emission images recorded along three quasi-orthogonal lines of sight. Implosions with significant mode-1 laser drive asymmetries show large hot-spot velocities (>100 km/s) in a direction consistent with the hot-spot elongation observed in x-ray images, measured T i asymmetry, and ρR asymmetry. Laser drive corrections have been applied through shifting the initial target location in order to mitigate the observed asymmetry. With the asymmetry corrected, a more-symmetric hot spot is observed with reduced u → hs , T i asymmetry, ρR asymmetry, and a 30% increase in the fusion yield.

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

Elucidating the Interfacial Effects of Nonmetallic Elements on the Dehydrogenation Behavior of Nanoconfined NaAlH 4 in Zeolite-Templated Carbon

Confining materials within nanoscale volumes alters their physical and chemical properties, with positive consequences for energy storage, conversion, and catalysis. The pore structure and composition of scaffolds are essential variables for optimizing these properties, with carbon-based materials being preferred due to their tunable porous structures and chemical versatility. This study investigates the influence of surface functional groups on the dehydrogenation kinetics of nanoconfined NaAlH4 using zeolite-templated carbons (ZTCs). Here we focus on oxygen functional groups commonly present as intrinsic impurities on carbon scaffolds, analyzing three ZTC scaffolds to determine how their concentrations and configurations affect dehydrogenation behavior. Our findings reveal that carbonyl groups enhance charge transfer and destabilize Al–H bonds more effectively than ether or phenol groups. This indicates that the type of oxygen functional group is more critical than the quantity, highlighting the importance of properly tailoring oxygen defects to improve hydrogen storage performance in nanoconfined systems.

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

Predicting the formation of fractionally doped perovskite oxides by a function-confined machine learning method

Abstract Fractionally doped perovskites oxides (FDPOs) have demonstrated ubiquitous applications such as energy conversion, storage and harvesting, catalysis, sensor, superconductor, ferroelectric, piezoelectric, magnetic, and luminescence. Hence, an accurate, cost-effective, and easy-to-use methodology to discover new compositions is much needed. Here, we developed a function-confined machine learning methodology to discover new FDPOs with high prediction accuracy from limited experimental data. By focusing on a specific application, namely solar thermochemical hydrogen production, we collected 632 training data and defined 21 desirable features. Our gradient boosting classifier model achieved a high prediction accuracy of 95.4% and a high F1 score of 0.921. Furthermore, when verified on additional 36 experimental data from existing literature, the model showed a prediction accuracy of 94.4%. With the help of this machine learning approach, we identified and synthesized 11 new FDPO compositions, 7 of which are relevant for solar thermochemical hydrogen production. We believe this confined machine learning methodology can be used to discover, from limited data, FDPOs with other specific application purposes.

08 HYDROGEN↗
NASA NTRS1981

Stress concentration in the vicinity of a hole defect under conditions of Hertzian contact

Two-dimensional photoelastic stress analyses were conducted for epoxy resin models containing a hole defect under the conditions of Hertzian contact. Stress concentrations around the defect were determined as a function of several parameters. These were hole diameter, its vertical distance from the contact surface, and the horizontal distance from the Hertzian contact area. Also determined was the effect of tangential traction (generated by a friction coefficient of 0.1) on the stress concentration. Sharp stress concentrations occur in the vicinity of both the left and the right side of the hole. The stress concentration becomes more distinct the larger the hole diameter and the smaller the distance between the hole and the contact surface. The stress concentration is greatest when the disk imposing a normal load is located at the contact surface directly over the hole. The magnitude and the location of stress concentration varies with the distance between the Hertzian contact area and the hole. Taking into account the stress amplitude, the area which can be involved in a process of rolling contact fatigue seems to be confined to a shallow region at both sides of the hole. The effect of tangential traction is comparatively small on the stress concentration around the hole.

Yamamoto, T.↗
NASA NTRS1992

Studies of the effects of curvature on dilution jet mixing

An analytical program was conducted using both three-dimensional numerical and empirical models to investigate the effects of transition liner curvature on the mixing of jets injected into a confined crossflow. The numerical code is of the TEACH type with hybrid numerics; it uses the power-law and SIMPLER algorithms, an orthogonal curvilinear coordinate system, and an algebraic Reynolds stress turbulence model. From the results of the numerical calculations, an existing empirical model for the temperature field downstream of single and multiple rows of jets injected into a straight rectangular duct was extended to model the effects of curvature. Temperature distributions, calculated with both the numerical and empirical models, are presented to show the effects of radius of curvature and inner and outer wall injection for single and opposed rows of cool dilution jets injected into a hot mainstream flow.

Holdeman, James D.↗
NASA NTRS1999

Synergistic Effects of Physical Aging and Damage on Long-Term Behavior of Polymer Matrix Composites

The research consisted of two major parts, first modeling and simulation of the combined effects of aging and damage on polymer composites and secondly an experimental phase examining composite response at elevated temperatures, again activating both aging and damage. For the simulation, a damage model for polymeric composite laminates operating at elevated temperatures was developed. Viscoelastic behavior of the material is accounted for via the correspondence principle and a variational approach is adopted to compute the temporal stresses within the laminate. Also, the effect of physical aging on ply level stress and on overall laminate behavior is included. An important feature of the model is that damage evolution predictions for viscoelastic laminates can be made. This allows us to track the mechanical response of the laminate up to large load levels though within the confines of linear viscoelastic constitutive behavior. An experimental investigation of microcracking and physical aging effects in polymer matrix composites was also pursued. The goal of the study was to assess the impact of aging on damage accumulation, in ten-ns of microcracking, and the impact of damage on aging and viscoelastic behavior. The testing was performed both at room and elevated temperatures on [+/- 45/903](sub s) and [02/903](sub s) laminates, both containing a set of 90 deg plies centrally located to facilitate investigation of microcracking. Edge replication and X-ray-radiography were utilized to quantify damage. Sequenced creep tests were performed to characterize viscoelastic and aging parameters. Results indicate that while the aging times studied have limited ]Influence on damage evolution, elevated temperature and viscoelastic effects have a profound effect on the damage mode seen. Some results are counterintuitive, including the lower strain to failure for elevated temperature tests and the catastrophic failure mode observed for the [+/- 45/9O3](sub s), specimens. The fracture toughness for transverse cracks increases with increasing temperature for both systems: transverse cracking was completely absent prior to failure in [+/- 45/903](sub s), and was suppressed for [02/903](sub s). No significant effect of damage on aging or viscoelastic parameters was observed.

Brinson, L. Cate↗
DOE OSTI2021

Nonergodic dynamics in disorder-free potentials

Highlights: • Dynamics in tilted lattices with harmonic confinement is reviewed. • Both spinless and spinful fermions are analyzed. • Local effective tilt is the relevant parameter for nonergodicity. • Neel or domain wall initial states are studied. • Domains with similar spin orientation act as transport and communication barriers. We review the dynamics of interacting particles in disorder-free potentials concentrating on a combination of a harmonic binding with a constant tilt. We show that a simple picture of an effective local tilt describes a variety of cases. Our examples include spinless fermions (as modeled by Heisenberg spin chain in a magnetic field), spinful fermions as well as bosons that enjoy a larger local on-site Hilbert space. We also discuss the domain-wall dynamics that reveals nonergodic features even for a relatively weak tilt as suggested by Doggen et al. (2020). By adding a harmonic potential on top of the static field we confirm that the surprising regular dynamics is not entirely due to Hilbert space shuttering. It seems better explained by the inhibited transport within the domains of identically oriented spins. Once the spin-1/2 restrictions are lifted as, e.g., for bosons, the dynamics involve stronger entanglement generation. Again for domain wall melting, the effect of the harmonic potential is shown to lead mainly to an effective local tilt.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Moving Beyond the Standard of Care: Accelerate Testing of Radiation-Drug Combinations

Radiation therapy is a major treatment modality used in > 60% of cancer patients as definitive local treatment for inoperable locoregionally confined tumors and as palliative therapy. Although cytotoxic chemotherapy enhances the effectiveness of treatment, the benefit over radiation therapy alone is modest. There is a need to enhance the effectiveness of local tumor control over what sequentially or concurrently administered cytotoxic chemotherapy provides. Although many biological pathways are known to enhance the effectiveness of radiation therapy, there is currently a paucity of drugs approved for use in combination. Several clinical trials have tested the effectiveness of combining targeted agents or immunotherapies with radiation therapy, but the results of these trials have been negative, likely stemming from the relative lack of preclinical evidence using appropriate experimental standardization or model systems. Accelerating the identification of agents tested in an appropriate clinical context and experimental systems or models would greatly enhance the potential to bring forward early testing of drugs that would not only be safe but also more effective. This article provides an overview of the opportunities and challenges of developing therapeutics to combine with radiation therapy, and some guidance toward preclinical and early clinical testing to improve the chance that advanced phase testing of drug-radiation combinations would be successful in the long term.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

Metal Sulfide Ion Exchangers: High Acid Stability of Na 2 x Mg 2 y – x Sn 4– y S 8 (NMS) and Topotactic Conversion to 2D Solid Acids with Semiconducting Character

Metal sulfide ion exchange materials (MSIEs) are of interest for nuclear waste remediation applications. Here, we report the high stability of two structurally related metal sulfide ion exchange materials, Na 2x Mg 2y–x Sn 4–y S 8 (Mg-NMS) and Na 2 SnS 3 (Na-NMS), in strongly acid media, in addition to the preparation of Na 2x Ni 2y–x Sn 4–y S 8 (Ni-NMS). Their formation progress during synthesis is studied with in-situ methods, with the target phases appearing in <15 min, reaction completion in <12 h, and high yields (75–80%). Upon contact with nitric or hydrochloric acid, these materials topotactically exchange Na + for H + , proceeding in a stepwise protonation pathway for Na 5.33 Sn 2.67 S 8 . Na-NMS is stable in 2 M HNO 3 and Mg-NMS is stable in 4 M HNO 3 for up to 4 h, while both NMS materials are stable in 6 M HCl for up to 4 days. However, the treatment of Mg-NMS and Na-NMS with 2–6 M H 2 SO 4 reveals a much slower protonation process since after 4 h of contact both NMS and HMS are present in the solution. The resultant protonated materials, H 2x Mg 2y–x Sn 4–y S 8 and H 4x [(H y Na y–1 ) 1.33x Sn 4––1.33x ]S 8 , are themselves solid acids and readily react with and intercalate a variety of organic amines, where the band gap of the resultant adduct is influenced by amine choice and can be tuned within the range of 1.88(5)–2.27(5) eV. The work function energy values for all materials were extracted from photoemission yield spectroscopy in air (PYSA) measurements and range from 5.47 (2) to 5.76 (2) eV, and the relative band alignments of the materials are discussed. DFT calculations suggest that the electronic structure of Na 2 MgSn 3 S 8 and H 2 MgSn 3 S 8 makes them indirect gap semiconductors with multi-valley band edges, with carriers confined to the [MgSn 3 S 8 ] 2– layers. Light electron effective masses indicate high electron mobilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Predicting the rotation profile in ITER

Determining the toroidal rotation for future tokamaks like ITER is a challenging and important problem. By combining empirical scalings for the intrinsic rotation at the top of the pedestal with the expected neutral beam torque and modeling of momentum transport, the toroidal rotation profile for ITER is predicted with TGYRO using TGLF (SAT0 and SAT1). On axis rotation exceeds 20 krad s –1 and the E x B shear is significant enough to reduce turbulent transport and significantly increase confinement and fusion power when comparing to cases that ignore the effect of rotation. Here, the prediction of the rotation at the top of the pedestal is made with increased confidence due to experiments and modeling in DIII-D that have determined the importance of fast-ion and neutral particle transport effects on intrinsic rotation at this location. In particular, the effect of neutral particles on momentum transport in the pedestal region is found to be insignificant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Plasmon excitations in chemically heterogeneous nanoarrays

The capability of collective excitations, such as localized surface plasmon resonances, to produce a versatile spectrum of optical phenomena is governed by the interactions within the collective and single-particle responses in the finite system. In many practical instances, plasmonic metallic nanoparticles and arrays are either topologically or chemically heterogeneous, which affects both the constituent transitions and their interactions. Here, the formation of collective excitations in weakly Cu- and Pd-doped Au nanoarrays is described using time-dependent density functional theory. The additional impurity-induced modes in the optical response can be thought to result from intricate interactions between separated excitations or transitions. In this work, we investigate the heterogeneity at the impurity level, the symmetry aspects related to the impurity position, and the influence of the impurity position on the confinement phenomena. The chemically rich and symmetry-dependent quantum mechanical effects are analyzed with transition contribution maps demonstrating the possibility to develop nanostructures with more controlled collective properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Light mesons within the basis light-front quantization framework

In this work, we study the light-unflavored mesons as relativistic bound states in the nonperturbative Hamiltonian formalism of the basis light-front quantization approach. The dynamics for the valence quarks of these mesons is specified by an effective Hamiltonian containing the one-gluon exchange interaction and the confining potentials both introduced in our previous work on heavy quarkonia, supplemented additionally by a pseudoscalar contact interaction. We diagonalize this Hamiltonian in our basis function representation to obtain the mass spectrum and the light-front wave functions (LFWFs). Based on these LFWFs, we then study the structure of these mesons by computing the electromagnetic form factors, the decay constants, the parton distribution amplitudes, and the parton distribution functions. Our results are comparable to those from experiments and other theoretical models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Enabling Predictive Scale-Bridging Simulations through Active Learning (Institutional Computing Annual Report (Project w20_alscalebridging)) [Slides]

The goal of this project was to develop, demonstrate, and provide a new capability to achieve greater physical fidelity in large-scale simulations, rather than the usual brute-force increases in the number of mesh elements or particles. This was done by using machine learning (ML) techniques to develop emulators for subscale physics that can be used in coarse-scale continuum simulations, trained on fine-scale molecular dynamics (MD) simulations that are launched on-the-fly via active learning. raditional inertial confinement fusion (ICF) simulations rely on numerical diffusion to simulate molecular effects such as non-local transport and mixing without truly accounting for molecular interactions; our approach directly accounts for this physics.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1974

The chemistry and diffusion of aircraft exhausts in the lower stratosphere during the first few hours after fly-by

An analysis of the hydrogen-nitrogen-oxygen reaction systems in the lower stratosphere as they are initially perturbed by individual aircraft engine exhaust plumes was conducted in order to determine whether any significant chemical reactions occur, either among exhaust chemical species, or between these species and the environmental ozone, while the exhaust products are confined to intact plume segments at relatively high concentrations. The joint effects of diffusive mixing and chemical kinetics on the reactions were also studied, using the techniques of second-order closure diffusion/chemistry models. The focus of the study was on the larger problem of the potential depletion of ozone by supersonic transport aircraft exhaust materials emitted into the lower stratosphere.

Hilst, G. R.↗