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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Flexible, integrated modeling of tokamak stability, transport, equilibrium, and pedestal physics

The STEP (Stability, Transport, Equilibrium, and Pedestal) integrated-modeling tool has been developed in OMFIT to predict stable, tokamak equilibria self-consistently with core-transport and pedestal calculations. STEP couples theory-based codes to integrate a variety of physics, including magnetohydrodynamic stability, transport, equilibrium, pedestal formation, and current-drive, heating, and fueling. The input/output of each code is interfaced with a centralized ITER-Integrated Modelling & Analysis Suite data structure, allowing codes to be run in any order and enabling open-loop, feedback, and optimization workflows. This paradigm simplifies the integration of new codes, making STEP highly extensible. STEP has been verified against a published benchmark of six different integrated models. Core-pedestal calculations with STEP have been successfully validated against individual DIII-D H-mode discharges and across more than 500 discharges of the H98,y2 database, with a mean error in confinement time from experiment less than 19%. STEP has also reproduced results in less conventional DIII-D scenarios, including negative-central-shear and negative-triangularity plasmas. Predictive STEP modeling has been used to assess performance in several tokamak reactors. Simulations of a high-field, large-aspect-ratio reactor show significantly lower fusion power than predicted by a zero-dimensional study, demonstrating the limitations of scaling-law extrapolations. STEP predictions have found promising scenarios for an EXhaust and Confinement Integration Tokamak Experiment, including a high-pressure, 80%-bootstrap-fraction plasma. ITER modeling with STEP has shown that pellet fueling enhances fusion gain in both the baseline and advanced-inductive scenarios. Finally, STEP predictions for the SPARC baseline scenario are in good agreement with published results from the physics basis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Structure preserving transport stabilized compatible finite element methods for magnetohydrodynamics

Here, we present compatible finite element space discretizations for the ideal compressible magnetohydrodynamic equations. The magnetic field is considered both in div- and curl-conforming spaces, leading to a strongly or weakly preserved zero-divergence condition, respectively. The equations are discretized in space such that transfers between the kinetic, internal, and magnetic energies are consistent, leading to a preserved total energy. We also discuss further adjustments to the discretization required to additionally achieve magnetic helicity preservation. Finally, we describe new transport stabilization methods for the magnetic field equation which maintain the zero-divergence and energy conservation properties, including one method which also preserves magnetic helicity. The methods' preservation and improved stability properties are confirmed numerically using a steady state and a magnetic dynamo test case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Accuracy of kinetic equilibrium reconstruction of NSTX and NSTX-U plasmas and its impact on the transport and stability analysis

An accurate magnetohydrodynamic (MHD) equilibrium reconstruction is an essential starting point for stability and transport plasma analysis. Herein this work describes an approach for obtaining kinetic equilibrium reconstructions using the OMFIT framework, which has been applied for the first time to spherical tokamak data from NSTX and NSTX-U. The EFIT equilibrium solver is integrated with experimental data analysis procedures and subsequent TRANSP transport simulations to enhance the accuracy of the reconstruction, in particular, at the edge region, by adding constraints on the total pressure and current density profiles, based on the transport code solution. The accuracy of the equilibrium reconstruction depends on the uncertainty and number of constraints, as well as the choice of basis functions to represent the pressure and current density profiles. Improved fidelity of the equilibrium reconstruction is demonstrated by reducing the variability of the magnetic axis and boundary locations from several centimeters, for reconstructions based on magnetic and experimental pressure constraints, to only several millimeters, for kinetic reconstructions based on transport code constraints, when different representations of basis functions were tested. The variability of the safety factor on axis was reduced ten times in the same sensitivity study. The accuracy of the equilibrium reconstruction and subsequent mapping of the experimental kinetic profile data have a significant impact on the trapped gyro Landau fluid and linear CGYRO turbulence simulations, which predict different spectra of unstable modes and turbulent fluxes for cases with different numbers of constraints in the equilibrium reconstruction. Conversely, the stability analysis performed using the GATO code shows plasmas that are stable to n = 1 MHD modes in both equilibria using magnetic and experimental pressure constraints as well as the transport code constrained equilibrium. However, a scan of parameters away from these conditions shows considerable deviation in the threshold of unstable modes between these reconstructions. Therefore, for reliable plasma analysis and use in turbulence and stability calculations, a high-fidelity equilibrium reconstruction with accurate kinetic constraints based on transport code solutions is necessary.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Stability and transport of gyrokinetic critical pedestals

Abstract A gyrokinetic threshold model for pedestal width–height scaling prediction is applied to multiple devices. A shaping and aspect ratio scan is performed on National Spherical Torus Experiment (NSTX) equilibria, finding Δ ped = 0.92 A 1.04 κ − 1.24 0.38 δ β θ , ped 1.05 for the wide-pedestal branch with pedestal width Δ ped , aspect ratio A , elongation κ , triangularity δ , and normalized pedestal height β θ , ped . The width–transport scaling is found to vary significantly if the pedestal height is varied either with a fixed density or fixed temperature, showing how fueling and heating sources affect the pedestal density and temperature profiles for the kinetic-ballooning-mode (KBM) limited profiles. For an NSTX equilibrium, at fixed density, the wide branch is Δ ped = 0.028 ( q e / Γ e − 1.7 ) 1.5 ∼ η e 1.5 and at fixed temperature Δ ped = 0.31 ( q e / Γ e − 4.7 ) 0.85 ∼ η e 0.85 , where q e and Γ e are turbulent electron heat and particle fluxes and η e = ∇ ln ⁡ T e / ∇ ln ⁡ n e for an electron temperature T e and density n e . Pedestals close to the KBM limit are shown to have modified turbulent transport coefficients compared to the strongly driven KBMs. The role of flow shear is studied as a width–height scaling constraint and pedestal saturation mechanism for a standard and lithiated wide pedestal discharge. Finally, the stability, transport, and flow shear constraints are combined and examined for an NSTX experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Transport and stability in sustained high q min , high β N discharges on DIII-D

Abstract To address the needs for a fusion pilot plan design, DIII-D/EAST joint experiments on DIII-D have demonstrated high normalized beta β N ∼ 4.2, toroidal beta β T ∼ 3.3% with q min > 2, q 95 ⩽ 8 sustained for more than six energy confinement times in high poloidal beta regime. The excellent energy confinement quality ( H 98y2 ∼ 1.8) is achieved with an internal transport barrier at high line-averaged Greenwald density fraction f Gr > 0.9. The trapped gyro-Landau fluid (TGLF) modeling of the transport characteristics shows that the beam-driven rotation does not play an important role in the high confinement quality. The modeling also captures very well several transport features, giving us confidence in using integrated modeling to project these experimental results to future machines. The high-performance phase is terminated by fast-growing modes triggered near the n = 1 ideal-wall kink stability limit. New radio frequency (RF) capabilities for off-axis current drive could remove the residual ohmic current to achieve a fully non-inductive state, and improve the mode–wall coupling to increase the ideal-wall β N limit, enabling sustainment of the fully non-inductive high performance plasma in stationary conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Effects of Heat Treatment on Microstructure, Thermal Transport and Stability in SRF Niobium

Efficient heat transfer and thermal stability are critical for preventing thermal quench and ensuring the high performance and reliability of superconducting radiofrequency (SRF) cavities, especially under high RF fields. In this article, we investigate thermal conductivity and heat capacity of high-purity cold-worked niobium used in SRF applications, with a particular focus on the effects of high-temperature heat treatments. Our measurements reveal a pronounced sensitivity of thermal transport and thermodynamic properties to the underlying microstructure such as grain size and dislocation density. The results show the critical role of controlled heat treatment processes in optimizing the thermal performance of SRF niobium, providing valuable insights for improving cavity fabrication and processing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Polyamide-Based Ion Exchange Membranes: Cation-Selective Transport through Water Purification Membranes

Ion-selective membranes are necessary components of many electrochemical systems including fuel cells, electrolyzers, redox flow batteries, and electrodialyzers. Perfluorinated sulfonated membranes (PFSMs) dominate these applications due to their excellent combination of fast ion transport, stability, and processability. However, perfluorinated cation exchange membranes (CEMs) are expensive, and their production process involves chemistry that generates toxic perfluorinated chemicals. The development of affordable, nonfluorinated membranes with a competitive combination of high ion selectivity, transport, and stability could help enable the widespread use of the technologies listed above while hastening the development of emerging electrochemical systems, including aqueous alkaline CO 2 sorbent regeneration. To this end, we pursue the use of thin-film composite polyamide (PA-TFCs) membranes–those that typically find application in reverse osmosis and nanofiltration desalination–as cation-selective exchange membranes. Given their negative surface charge under neutral-to-alkaline conditions, PA-TFCs can serve as effective CEMs in these pH regimes. We prepared a series of PA-TFCs from traditional monomers (trimesoyl chloride and piperazine) and compared their thicknesses, charge densities, water transport properties, ion transport properties, and long-term stability in a high pH environment to traditional CEMs (Nafion and FKE) and commercial nanofiltration and reverse osmosis membranes. We find that some of the best-performing PA-TFC membranes have similar resistances and Na + transference numbers compared to Nafion 117 in Na 2 SO 4 and NaHCO 3 -containing solutions. This proof-of-principle study suggests that further optimization of PA-TFCs could enable cost-effective ion exchange membrane alternatives to PFSMs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Critical role of oxide anchoring groups in organic electron transport layers for perovskite solar cell stability

Charge transport layers (CTLs) play a critical role in the performance and long-term stability of perovskite solar cells (PSCs) by facilitating efficient charge extraction and providing interfacial stabilization. For organic CTLs, different functional groups have been designed to modulate the interactions with the substrate. Anchoring groups are used to establish strong adhesion to transparent conductive oxides (TCOs) but are not routinely incorporated in organic CTL design. In this study, we investigate the influence of anchoring groups in organic electron transport layers (ETLs) on PSC performance and stability by synthesizing and evaluating two naphthalene diimide (NDI)-based ETLs: NDI-(PhPA) 2 , functionalized with polar phenyl phosphonic acid (PhPA) groups, and NDI-(PhBr) 2 , modified with nonpolar bromophenyl (PhBr) groups. X-ray photoelectron spectroscopy confirms that PhPA functionalization leads to NDIs anchored onto fluorine-doped tin oxide (FTO) following chemical bath deposition, while NDI-(PhBr) 2 shows no detectable surface presence after deposition. We show that NDI-(PhPA) 2 deposits as a thin film on FTO, exhibiting strong adhesion, high solvent resistance, and enhanced light and thermal stability, achieving a maximum device efficiency of 14.3%. Stability assessments conducted under continuous illumination at 25 °C for 200 hours and at 65 °C for 100 hours demonstrate performance on par with TiO 2 -based ETLs. In contrast, NDI-(PhBr) 2 , which lacks strong anchoring interactions, fails to adhere to the FTO surface, resulting in a rapid decrease in efficiency over a few hours, comparable to devices without an ETL. These findings highlight the importance of anchoring groups in organic CTLs for achieving long-term PSC stability under operational conditions.

Kim, Sanggyun [Georgia Institute of Technology, At↗
DOE OSTI2024

Examining transport and integrated modeling predictive capabilities for negative-triangularity scenarios

This paper investigates the predictive capabilities of TGYRO and TGLF models in assessing the performance of negative triangularity (NT) plasmas compared to positive triangularity (PT) plasmas in fusion devices. TGYRO predicts kinetic profiles, while TGLF analyzes turbulent transport. The study reveals that TGYRO reasonably predicts NT profiles similar to PT, although it overpredicts the high-power scenarios where there is increased experimental MHD activity. TGLF analysis finds reduced linear growth rates in NT and altered flux spectra relative to PT. Additionally, the TGLF SAT0 saturation model is observed to predict high-k transport and a reduction of particle transport with the electron temperature gradient. These findings are further corroborated by core-pedestal modeling using the Stability Transport Equilibrium Pedestal workflow, showing stronger confinement improvements in NT, particularly at higher power densities for the SAT0 saturation model. Furthermore, the study underscores the importance of accurately capturing turbulence saturation mechanisms for NT in order to project its performance accurately in fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Improving Charge Transport and Environmental Stability of Carbohydrate-Bearing Semiconducting Polymers in Organic Field-Effect Transistors

Semiconducting polymers offer synthetic tunability, good mechanical properties, and biocompatibility, enabling the development of soft technologies previously inaccessible. Side-chain engineering is a versatile approach for optimizing these semiconducting materials, but minor modifications can significantly impact material properties and device performance. Carbohydrate side chains have been previously introduced to improve the solubility of semiconducting polymers in greener solvents. Despite this achievement, these materials exhibit suboptimal performance and stability in field-effect transistors. In this work, structure–property relationships are explored to enhance the device performance of carbohydrate-bearing semiconducting polymers. Toward this objective, a series of isoindigo-based polymers with carbohydrate side chains of varied carbon-spacer lengths is developed. Material and device characterizations reveal the effects of side chain composition on solid-state packing and device performance. With this new design, charge mobility is improved by up to three orders of magnitude compared to the previous studies. Processing–property relationships are also established by modulating annealing conditions and evaluating device stability upon air exposure. Notably, incidental oxygen-doping effects lead to increased charge mobility after 10 days of exposure to ambient air, correlated with decreased contact resistance. Bias stress stability is also evaluated. This work highlights the importance of understanding structure–property relationships toward the optimization of device performance

36 MATERIALS SCIENCE↗
DOE OSTI2025

Importance of $\delta B_{\|}$ on ETG stability, turbulence, and transport in NSTX

This study employs electron-scale gyrokinetic simulations to investigate the electron temperature gradient (ETG) driven instabilities, turbulence, and transport in the pedestal region of the National Spherical Torus Experiment, comparing non-lithiated (narrow pedestal) and lithiated (wide pedestal) scenarios. Our findings reveal that, in the non-lithiated case, a branch of strongly unstable ETG modes exhibiting finite parallel magnetic field fluctuations ($\delta B_{\parallel} \neq 0$) emerges at the pedestal top and upper density pedestal region. This branch is uncovered only when $\delta B_{\parallel}$ is retained in the simulations and is associated with substantial electrostatic electron heat flux. This region of strong ETG transport corresponds to the only region in the plasma where the pressure gradient is far below the critical gradient for kinetic ballooning modes. We investigated the origin of this finite $\delta B_{\parallel}$ ETG branch by analyzing the gyrokinetic field equations. Nonlinear saturation is also analyzed and contrasted for simulations with and without $\delta B_{\parallel}$. In contrast with the nonlithiated case, ETG modes in the lithiated case produce substantial transport in the steep gradient region, but are negligible at the pedestal top.

ETG↗
DOE OSTI2024

Effect of anisotropic thermal transport on tearing mode stability in negative versus positive triangularity plasmas

The combined effects of anisotropic thermal transport and the plasma shaping, including negative triangularity, on the n = 1 (n is the toroidal mode number) tearing mode (TM) stability are numerically investigated utilizing the MARS-F code [Liu et al., Phys. Plasmas 7, 3681–3690 (2000)]. While varying the plasma boundary triangularity, the TM stability is found to be dictated by the competing effects of the Shafranov shift induced stabilization and the bad-curvature induced destabilization. The negative triangularity shape increases the Shafranov shift (stabilizing) in the plasma core but also enlarges bad-curvature regions (destabilizing) near the plasma edge, with the net effect being largely destabilizing for the TM as compared to the positive triangularity counter-part. Large negative triangularity however can also lead to more stabilization for the plasma core-localized TM. Anisotropic thermal transport reduces the stabilizing effect on the TM associated with the favorable averaged curvature, resulting in more unstable core-localized TMs in both negative and positive triangularity plasmas. But the opposite effect can also take place for the edge-localized TM in finite-pressure plasmas with negative triangularity.

Physics↗
DOE OSTI2025

Mechanisms and stability of Li dynamics in amorphous Li-Ti-P-S-based mixed ionic–electronic conductors: A machine learning molecular dynamics study

Mixed ionic–electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC material, amorphous Ti-doped lithium phosphorus sulfide (LPS), using molecular dynamics (MD) simulations with a 99% accurate machine-learning force field (MLFF) trained on ab initio MD data. The achieved MLFF helps efficient large-scale MD simulations on LPS with three Ti concentrations (10%, 20%, and 30%) and six temperatures (25°C to 225°C) to calculate ionic conductivity, activation energy, Li-ion transport mechanism, and configurational entropy. Results show that ionic conductivities and activation energies are consistent with our recent experimental values. Moreover, Li-ion transport occurs via free-volume diffusion facilitated by the formation of disordered Li-S polyhedra. The enhanced stability of transport channels at 10% and 20% Ti doping, compared to 0% and 30%, is observed by analyzing the vibrational and configurational entropy of these disordered Li-S polyhedra. Overall, this study highlights the utility of MLFF-based large-scale MD simulations in explaining the transport mechanism and the stability of Li-ion in Ti-doped LPS electrolyte with significant computational efficiency.

And configuration entropy↗
DOE OSTI2025

Enhanced Ion Transport and Molecular Packing Stability in Asymmetric 2D Nanostructured π‐Conjugated Thieno[3,2‐b]Thiophene‐Based Liquid Crystal

Organic semiconductors based on liquid crystal (LC) molecules have attracted increasing interest. Here, in this work, two linear LCs based on 2,5‐bis(thien‐2‐yl)thieno[3,2‐b]thiophene (BTTT) mesogen are designed and synthesized, including BTTT/dEO3 with two symmetrically attached tri(ethylene oxide) groups and BTTT/mEO6 with one asymmetrically attached hexa(ethylene oxide) group. These two molecules have comparable functional‐group compositions but different molecular geometries, leading to their moderately different material performances. Both LCs show smectic mesophases with relatively low transition temperatures as confirmed by differential scanning calorimetry and polarized optical microscopy. A combination of experimental grazing incidence wide‐angle X‐ray scattering and molecular dynamics (MD) simulations reveals a herringbone packing motif of BTTT segments in both LCs while a smaller molecular tilt angle in BTTT/mEO6. Ionic conductivities are measured by doping LCs with different amounts of ionic dopants, lithium bis(trifluoromethanesulfonyl)imide (LiTFSI). BTTT/mEO6 shows better smectic phase stability to higher LiTFSI doping ratios. Both LCs exhibit similar ionic conductivities in the smectic phases, but BTTT/mEO6 outperforms BTTT/dEO3 by a factor of three in the amorphous phase at higher temperatures. MD simulations, performed to examine the ion solvation environment, reveal that BTTT/mEO6 is more efficient in coordinating Li‐ions and screening their interactions with TFSI‐ions which further promote ionic transport.

grazing incidence wide-angle X-ray scattering↗
DOE OSTI2025

Structural stability, elemental ordering, and transport properties of layered ScTaN 2

Ternary transition metal (TM) nitrides have gained significant attention in thin film research due to their promising properties for a broad range of applications. Particularly, some of the ternary TM nitrides have been predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Unfortunately, synthesis of TM ternary nitride films by physical vapor deposition often favors disordered 3D structures rather than the predicted 2D-like layered structure. In this study, we investigate the structural interplay in the Sc-Ta-N ternary system using a combinatorial approach. Combinatorial libraries S⁢c 𝑥 ⁢T⁢a 1−𝑥 ⁢N are synthesized following a two-step method: First, deposit film precursors by cosputtering and then process the resulting 3D-structured samples with rapid thermal annealing. Synchrotron grazing-incidence wide-angle x-ray scattering on films annealed at 1200 ⁢°⁢C for 20 min leads to the nucleation of ScTaN 2 layered structure (𝑃⁢6 3 /𝑚⁢𝑚⁢𝑐) near stoichiometry. We find that the layered structure can accommodate large off-stoichiometry in the Ta-rich region (𝑥 < 0.5), facilitated by the alloying with quasi-isostructural Ta 5 ⁢N 6 compound that exists on a composition tie line at 𝑥 = 0. While focusing on ScTaN 2 , we estimate the long-range order parameter in near-stoichiometric films to be 0.86, corresponding to a fraction of Sc/Ta antisites of 7%. Transport measurements on ScTaN 2 reveal a nearly temperature-independent high carrier density (10 21 c⁢m −3 ), suggesting a heavily doped semiconductor or semimetallic character, consistent with a small positive Seebeck coefficient of +19 µV/K. The carrier mobility at 2 K is relatively small (9.5c⁢m 2 V −1 s −1 ) and the residual-resistivity ratio is minor, suggesting that electrical conduction is dominated by defects or disorder. Measured magnetoresistance suggests possible weak antilocalization at 2 K. This paper highlights the interplay between ScTaN 2 and Ta 5 ⁢N 6 crystal structures in stabilizing layered materials, emphasizes the importance of cation order/disorder for potential tunable alloys, and suggests that ScTaN 2 is a promising platform for exploring electronic properties.

36 MATERIALS SCIENCE↗