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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Causal and stable first-order chiral hydrodynamics

We derive the set of inequalities that is necessary and sufficient for nonlinear causality and linear stability of first-order relativistic hydrodynamics with either a U ( 1 ) V conserved current or a U ( 1 ) A current with a chiral anomaly or both. Our results apply to generic hydrodynamic frames in which no relations among the transport parameters are imposed. Furthermore, our analysis yields, to the best of our knowledge, the first theory of viscous chiral hydrodynamics proven to be causal and stable. We find that causality demands the absence of vorticity-induced heat flux, forcing a departure from the thermodynamic frame in the chiral case. The inequalities for causality and stability define a hypervolume in the space of transport parameters, wherein each point corresponds to a consistent formulation. Notably, causality is determined by just three combinations of transport parameters. We present our results in a form amenable to numerical hydrodynamic simulations. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2021

Stability and Conservation properties of Hermite-based approximations of the Vlasov-Poisson System

Spectral approximation based on Hermite-Fourier expansion of the Vlasov-Poisson model for a collisionless plasma in the electro-static limit is provided by adding high-order artificial collision operators of Lenard-Bernstein type. These differential operators are suitably designed in order to preserve the physically-meaningful invariants (number of particles, momentum, energy). In view of time-discretization, stability results in appropriate norms are presented. In this study, necessary conditions link the magnitude of the artificial collision term, the number of spectral modes of the discretization, as well as the time-step. The analysis, carried out in full for the Hermite discretization of a simple linear problem in one-dimension, is then partly extended to cover the complete nonlinear Vlasov-Poisson model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Impact of DMP-30 catalyst concentration on the degradation and kinetics of bisphenol A epoxy thermosets cured with linear amine hardener

Epoxy thermosets are a crucial component in carbon-fiber composites, serving as the organic binding matrix. Catalysts are commonly used in prepolymer formulations to accelerate curing of the thermosets. However, the impact of catalysts on the thermal stability, degradation pathways, and kinetics of the final thermoset is poorly understood. Here, in this work, Product-Specific Kinetics (PSK) analysis was utilized with isoconversional kinetics to provide a first look into the degradation kinetics of major pyrolysis pathways in bisphenol A (BPA) epoxy resins and determine the impact of altering catalysis concentrations on these kinetic pathways. Results revealed new insights into previously identified degradation pathways, provided evidence of multiple degradation pathways for some products, and showed that use of excess catalyst results in polymer network alterations and reduced thermal stability of the thermosets.

Bisphenol A↗
DOE OSTI2020

Structural, Spectroscopic, and Kinetic Insight into the Heating Rate Dependence of Studtite and Metastudtite Dehydration

Uranyl peroxide minerals studtite (UO 2 O 2 ·4H 2 O) and metastudtite (UO 2 O 2 ·2H 2 O) are important materials in the nuclear fuel cycle. When heated, they dehydrate and transform to amorphous uranium oxides (UO x ), yet phase stability and heating rate dependence of these transformations are poorly understood. This information is critical to proper management of fuel cycle materials. In this work, we use in situ powder X-ray diffraction (PXRD), Raman spectroscopy, and thermogravimetric analysis (TGA) to monitor the dehydration of studtite and metastudtite. Strong linear correlation between the heating rate and phase transition temperature is observed. Geometric contraction and diffusion-related kinetic models describe studtite dehydration at slow heating rates, whereas Avrami–Erofeev or reaction order models become more accurate for faster thermal treatments. A second order model describes the transition from metastudtite to UO x regardless of the heating rate. Water retention during studtite dehydration is indicated by PXRD, Raman spectroscopy, and TGA. Here, we observe mixed-phase UO x dehydration products of metastudtite with a likely formation mechanism involving conversion of some uranyl centers from hexagonal to pentagonal bipyramidal coordination units via peroxide liberation. Our observations clarify over 100 years of measurements on these materials and represent an advancement in understanding the chemical behavior of nuclear fuel cycle materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Theoretical and global simulation analysis of collisional microtearing modes

Microtearing modes (MTMs) are suggested as a candidate for anomalous thermal transport in tokamak H-mode discharges. This study investigates MTMs in tokamak plasmas, employing simulations in the BOUT++ framework. It simplifies and linearizes the governing equations in detailed linear simulations. The study meticulously evaluates various conductivity models under diverse plasma conditions and collision regimes. The research thoroughly assesses different conductivity models across a range of plasma conditions and collision regimes. A unified dispersion relation that includes both MTM and Drift-Alfvén Wave (DAW) instabilities is derived, showing that DAW and MTM instabilities occur at varying distances from the rational surface. Specifically, MTMs become unstable near the rational surface but stabilize farther away, while drift-Alfvén instability appears farther from the rational surface. The study also re-derives MTM dispersion relations using Ohm's law and the vorticity equation, providing a thorough analysis of electromagnetic and electrostatic interactions in tokamaks. Global simulations demonstrate an inverse correlation between MTM growth rates and collisionality, and a direct correlation with temperature gradients. The nonalignment of the rational surface with the peak ω*e stabilizes the MTMs. Nonlinear simulations highlight electron temperature relaxation as the primary saturation mechanism for MTMs, with magnetic flutter identified as the dominant mode of electron thermal transport.

Fan, K. (ORCID:0000000227518809)↗
DOE OSTI2023

Alfvén eigenmode stability in a JET afterglow deuterium plasma and projections to deuterium–tritium plasmas

Abstract The performance of fusion devices relies strongly on the good confinement of energetic particles (EPs). Therefore, the investigation of EP transport by magnetohydrodynamic instabilities is one of the key aspects in the development of plasma scenarios. Alfvénic instabilities in particular can lead to significant losses of alpha particles that are essential for plasma self-heating. A so-called afterglow scheme has been developed to study the destabilization of Alfvén eigenmodes (AEs) by alpha particles and associated EP transport in the JET tokamak. In this work, the linear stability of AEs is discussed for the partial afterglow phase in a JET deuterium plasma discharge and for the full afterglow phase in a projected deuterium–tritium (DT) plasma. Thanks to recent upgrades in the tokamak transport code TRANSP, one can account for the contributions of different EP species to mode stability. Analysis of deuterium plasmas shows that AE growth rates are extremely sensitive to the energy and distribution of fast ions. An increase in fast ion energy can lead to more unstable AEs. In the afterglow phase of projected DT plasmas, it is EPs that mostly drive the AEs. However, the drive by alpha particles is comparable to that by beam ions and their contribution to the net growth rate might be hard to separate. According to the discussed projections, the destabilization of AEs might be ineffective because the background plasma damping significantly exceeds the EP drive. In this case, the development of an alternative plasma scenario that allows us to overcome such damping would be required in future experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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 OSTI2022

The role of deviatoric stress and dislocations on the α to ω phase transformation in Ti

Under extreme conditions, α-Ti becomes unstable and transforms either into β-Ti at high temperature or into ω-Ti at high pressure. In what concerns the α to ω phase transformation (PT), there has been a wide range of experimentally reported transition pressures from approximately 2 to 15 GPa at room temperature. Deviatoric stresses and internal defects are often assumed to be the root cause of this variation. Here, in this study, these postulates are revisited using both continuum mechanics and molecular dynamics (MD) simulations. First, a simple continuum model, assuming linear elasticity and isotropic plasticity, is developed to describe the effects of applied stress and dislocations on the stability of an ω nucleus in an infinite α domain. Second, a new MD simulation method is developed to generate an ω nucleus in the α domain utilizing the displacement field identified from the topological analysis. Results from MD simulations show that despite the fact that phase diagrams typically delineate the limits between two phases in terms of only P and T, deviatoric stress promotes the α to ω phase transformation by reducing the critical radius above which an ω nucleus is stable. Furthermore, the required deviatoric stress to nucleate and stabilize a nanoscale ω nucleus is likely emanating from the internal stress of defects such as dislocations. The MD-informed micromechanics models are used to identify favorable configurations where dislocations help favor the α to ω transformation. These configurations show that the interaction with a basal or prismatic dislocation reduces the critical radius of a ω nucleus by about 10 or 16 %, respectively. In addition, prismatic edge dislocations are found to promote the growth of ω nucleus when interacting with the ($\bar{1}$$\bar{1}$20) α //(0001) ω interface. Importantly, a simple model of the arrival of dislocation at an ω nucleus suggests that PT does not necessarily require a pile-up to be present but could alternatively be mediated by a constant rapid flow of dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

ARC physics basis–magnetohydrodynamics

ARC is designed to produce 400 ⁢MW of net electricity and prove the commercial feasibility of a fusion power plant. In order to achieve this goal ARC has to operate with optimal core performance in a stationary scenario that minimises wear on the first wall and divertor. This requires avoiding or mitigating magnetohydrodynamic (MHD) instabilities which have the potential to not only degrade the plasma core but also lead to deleterious transient heat loads on plasma facing components. Therefore, this work aims at characterising the MHD stability of the high performance ARC scenario and inform the design of error field correction coils. Firstly, simulations of vertical displacement events show that an in-vessel coil is not needed and instead the poloidal shaping coils can be used to control vertical stability. These simulations also inform the demands on the corresponding coil power supplies. Stability analysis of the ideal kink mode with or without a conducting wall and kinetic effects suggests that the ARC baseline scenario operates deeply in the stable region. Using RDCON, tearing modes at the 𝑚/𝑛 =2/1 and 3/2 surfaces (with poloidal mode number 𝑚, and toroidal mode number 𝑛) are shown to be linearly stable, and including thermal transport effects in the rational surfaces lead to further stabilisation. However, other transient plasma instabilities can seed neoclassical tearing modes (NTMs). The marginally stable width of NTMs in ARC strongly depends on the internal inductance and can fall below 0.1% of the normalised poloidal flux. Furthermore, an empirical cross-machine model of the 𝑛 =1 error field leading to a disruption predicts a critical error field larger than SPARC but smaller than ITER. Three-dimensional coils can be designed with the Generalised Purturbed Equilbium Code based on a simple model that calculates the maximum correctable error field that is limited by the neoclassical toroidal viscosity torque. Broad scans of different coil geometries identify a set of 2 rows of off-midplane coils to be a suitable solution. It is also determined that such a set of three-dimensional coils is capable of correcting 𝑛 =2 error fields to some degree and creating strong enough 𝑛 =2 or 𝑛 =3 edge resonant perturbation fields for the suppression of edge-localised modes at reasonable coil currents. The final design of the first ARC will be further informed by results from SPARC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Data-driven linear time advance operators for the acceleration of plasma physics simulation

In this study, we demonstrate the application of data-driven linear operator construction for time advance with a goal of accelerating plasma physics simulation. We apply dynamic mode decomposition (DMD) to data produced by the nonlinear SOLPS-ITER (Scrape-off Layer Plasma Simulator - International Thermonuclear Experimental Reactor) plasma boundary code suite in order to estimate a series of linear operators and monitor their predictive accuracy via online error analysis. We find that this approach defines when these dynamics can be represented by a sequence of approximate linear operators and is essential for providing consistent projections when compared to an unconstrained application. For linear diffusion and advection–diffusion fluid test problems, we construct and apply operators within explicit and implicit time advance schemes, demonstrating that stability can be robustly guaranteed in each case. We further investigate the use of the linear time advance operators within several integration methods including forward Euler, backward Euler, and the matrix exponential. The application of this method to simulation data from SOLPS-ITER, with varying levels of Markov chain Monte Carlo numerical noise, shows that constrained DMD operators yield a capability to identify, extract, and integrate a (slow) subset of the present timescales. Example applications show that for projected speedup factors of [Formula: see text], and [Formula: see text], a mean relative error of 3%, 5%, and 8% and maximum relative error less than 20% are achievable, which appears acceptable for typical SOLPS-ITER steady-state simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Exploring nonlinear Rashba effect and spin Hall conductivity in Janus MXenes W 2 ⁢CO ⁢𝑋 (𝑋=S, Se, Te)

Rashba spin-orbit coupling (RSOC) facilitates spin manipulation without relying on an external magnetic field, opening up exciting possibilities for advanced spintronic devices. In this paper, we examine the effects of crystal momentum (𝑘) nonlinearity and anisotropy on the conventional Rashba effect, with a particular focus on their impact on the spin Hall conductivity (SHC) in a newly predicted family of 2D Janus materials, W 2 ⁢CO⁢𝑋 (𝑋 =S, Se, Te). Using first-principles density functional theory calculations, we confirm the dynamical and mechanical stability of the studied 2D materials. Strikingly, this materials family exhibits pronounced nonlinear Rashba spin splitting at the Γ point of Brillouin zone near the Fermi level, which cannot be adequately described by the linear-𝑘 Rashba model. Therefore, third-order momentum contributions (𝑘 3 ) must be incorporated into the Rashba Hamiltonian. Our analysis reveals that among the studied systems, W 2 ⁢COS exhibits the highest 𝑘 3 contribution of −45.9 eV Å 3 , despite having the lowest linear Rashba constant. Here, a detailed analysis of electronic structure reveals topologically nontrivial behavior in these 2D materials, yielding sizable SHC that is primarily governed by the nonlinear Rashba effect. Notably, these materials also exhibit large spin Hall angle (0.018–2.5 at E 𝐹 ), which is comparable to that of in bulk topological insulators like Bi 2 ⁢Se 3 and Bi 2 ⁢Te 3 , and surpassing those in narrow bandgap bulk semiconductors GeTe and SnTe, as well as heavy metals such as Pt. Sizable SHC, large spin Hall angles, and the ability to tune SHC via electric fields without altering the topological properties, rooted in the crystal field splitting, underscore the potential of these materials for spintronic applications.

Electronic structure↗
DOE OSTI2020

Thermal Stability of a Eutectic Mixture of Bis(2,2-dinitropropyl) Acetal and Formal: Part C. Kinetic Compensation Effect

Here, the aging behavior of a eutectic mixture of bis(2,2-dinitropropyl) acetal and formal [called NP here] has been studied in various atmospheres [dry (air or nitrogen) versus wet] at temperatures 70 °C and below. The properties of aged samples were analyzed using Fourier transform infrared (FTIR) spectroscopy, Karl Fischer (KF) titration, liquid chromatography/mass spectrometry (LC/MS), and thermogravimetric analysis (TGA) over a period of three years. The results indicate that at aging temperatures up to 55 °C, the initial rates of water production from nitrous acid (HONO) formation and decomposition into the water, NO, and NO 2 follows a 1st order rate law and the rate constants follow an Arrhenius law as a function of temperature. The activation energies and pre-factors for water and volatiles production yield a single linear kinetic compensation plot, suggesting a common degradation pathway between NP and the various combinations of its constituents. Within a narrow temperature range, around 55 °C, a trace amount of water in NP stabilizes its properties by preventing HONO elimination. When the aging temperature is substantially higher than 55 °C, the nature of the degradation mechanism changes. It is suspected that the degradation products of NO x , water, and HNO 3 serve as catalysts to auto-catalyze (kinetics beyond the 1st order) and further degrade NP. The effect of headspace volume on this auto-catalytic process will be discussed.

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

Understanding and tuning organocatalysts for versatile condensation polymer deconstruction

Plastics are widely used for their durability and versatility, but recycling remains a major challenge, especially for mixed or contaminated waste. Mechanical recycling works well for clean, single-polymer streams like PET but has limited efficiency for complex waste streams. Chemical recycling, particularly glycolysis, is often employed to selectively deconstruct condensation polymers under mild conditions. This study explores catalyst design for glycolysis using linear free energy (Hammett) analysis to evaluate how catalyst structure influences polymer deconstruction. Polycaprolactone (PCL) is used as a model polyester due to its solubility and low deconstruction temperature. Triazabicyclodecene (TBD) paired with benzoic acid derivatives depicts a clear linear trend in depolymerization rates with Hammett values. TBD with p-aminobenzoic acid (PABA) stands out for its catalytic efficiency, thermal stability, and scalability, along with PABA's commercial availability as vitamin B-10. The TBD : PABA catalyst not only effectively breaks down PCL but also enables sequential deconstruction of polycarbonate, PET, and Nylon in mixed waste streams. These results highlight the value of Hammett-guided catalyst design and establish TBD : PABA as a promising, scalable organocatalyst for mixed plastic recycling, enabling recovery of individual polymer building blocks from blended waste and offering a practical route toward circular plastics.

Zheng, Jackie [Univ. of Tennessee, Knoxville, TN (↗
DOE OSTI2023

Rapid Polyolefin Plastic Hydrogenolysis Mediated by Single-Site Heterogeneous Electrophilic/Cationic Organo-group IV Catalysts

A homologous series of cationic electrophilic group IV metal hydrides (M = Ti, Zr, Hf) created by chemisorption of the corresponding MNp 4 precursors on highly Brønsted acidic sulfated alumina (AlS) to yield loosely coordinated surface AlS/MNp 2 (Np = neopentyl) species are systematically characterized by ICP, EXAFS/XANES, DRIFTS, and solid-state high-resolution multidimensional NMR spectroscopy (SSNMR), as well as by energy span DFT computation. With effective stirring, these complexes readily undergo reaction with H 2 to yield AlS/M(alkyl)H species, which are highly active for the hydrogenolysis of diverse commercial polyethylenes, α-olefin-ethylene copolymers, isotactic polypropylene, and postconsumer polyolefins including high-density polyethylenes, yielding medium and small linear and branched hydrocarbons at turnover frequencies as high as 36,300 h –1 at 200 °C/17 atm H 2 for M = Zr. For given polyolefin and reaction conditions, turnover frequencies scale approximately as M = Zr > Hf > Ti, whereas catalyst thermal stability scales approximately as M = Hf ≈ Zr > Ti, and these trends are qualitatively understandable from the DFT analysis. These catalytic results reveal that the AlS/Hf(R)H-mediated hydrogenolysis favors wax-like and liquid products, whereas the AlS/Zr(R)H-mediated hydrogenolysis can be tuned between gases and liquids. Finally, DFT analysis identifies β-alkyl elimination as the turnover-limiting C–C scission process, which is particularly facile in these cationic d 0 complexes but not so in the neutrally charged analogues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Predictions of core plasma performance for the SPARC tokamak

SPARC is designed to be a high-field, medium-size tokamak aimed at achieving net energy gain with Ion Cyclotron Range-of-Frequencies (ICRF) as its primary auxiliary heating mechanism. Empirical predictions with conservative physics indicate that SPARC baseline plasmas would reach Q~11, well above its mission objective of Q>2. To build confidence that SPARC will be successful, physics-based integrated modeling has also been performed. The TRANSP code coupled with the theory-based TGLF turbulence model and EPED predictions for pedestal stability find that Q~9 is attainable in standard H-mode operation and confirms Q>2 operation is feasible even with adverse assumptions. In this analysis, ion cyclotron waves are simulated with the full wave TORIC code and alpha heating is modeled with the Monte-Carlo fast ion NUBEAM module. Detailed analysis of expected turbulence regimes with linear and nonlinear CGYRO simulations is also presented, demonstrating that profile predictions with the TGLF reduced model are in reasonable agreement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Predictions of core plasma performance for the SPARC tokamak

SPARC is designed to be a high-field, medium-size tokamak aimed at achieving net energy gain with ion cyclotron range-of-frequencies (ICRF) as its primary auxiliary heating mechanism. Empirical predictions with conservative physics indicate that SPARC baseline plasmas would reach $\textit{Q}$ ≈ 11, which is well above its mission objective of $\textit{Q}$ > 2. To build confidence that SPARC will be successful, physics-based integrated modelling has also been performed. The TRANSP code coupled with the theory-based trapped gyro-Landau fluid (TGLF) turbulence model and EPED predictions for pedestal stability find that $\textit{Q}$ ≈ 9 is attainable in standard H-mode operation and confirms $\textit{Q}$ > 2 operation is feasible even with adverse assumptions. In this analysis, ion cyclotron waves are simulated with the full wave TORIC code and alpha heating is modelled with the Monte–Carlo fast ion NUBEAM module. Detailed analysis of expected turbulence regimes with linear and nonlinear CGYRO simulations is also presented, demonstrating that profile predictions with the TGLF reduced model are in reasonable agreement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Effect of polycyclosilane microstructure on thermal properties

Thermal characterization of polysilanes has focused on the influence of organic side chains, whereas little is understood about the influence of silane backbone microstructure on thermal stability, phase properties, and pyrolysis. To address this knowledge gap, we prepared three distinct polycyclosilanes: linear polymers synthesized from the cyclosilane building blocks 1,4Si 6 and 1,3Si 6 , as well as a cyclic polymer of 1,3Si 6 . Thermal properties across the temperature range 25 to 600 °C were investigated using differential scanning calromietry (DSC) and thermogravimetric analysis (TGA). We found differences between linear and cyclic materials, including a phase transition unique to the cyclic polymer and lower rates of mass loss during pyrolysis. Density functional theory (DFT) calculations provided insight into microstructure-dependent pyrolysis.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Estimating and Calibrating DER Model Parameters Using Levenberg–Marquardt Algorithm in Renewable Rich Power Grid

The proliferation of inverter-based distributed energy resources (IBDERs) has increased the number of control variables and dynamic interactions, leading to new grid control challenges. For stability analysis and designing appropriate protection controls, it is important that IBDER models are accurate. This paper focuses on the accurate estimation and parameter calibration of DER_A, a recently proposed aggregated IBDER model. In particular, we focus on the parameters of the reactive power–voltage regulation module. We formulate the problem of parameter tuning as a non-linear least square minimization problem and solve it using the Levenberg–Marquardt (LM) method. The LM method is primarily chosen due to its flexibility in adaptively selecting between the steepest descent and Gauss–Newton methods through a damping parameter. The LM approach is used to minimize the error between the actual measurements and the estimated response of the model. Further, the computational challenges posed by the numerical calculation of the Jacobian are tackled using a quasi-Newton root-finding approach. The proposed method is validated on a real feeder model in the northeastern part of the United States. The feeder is modeled in OpenDSS and the measurements thus obtained are fed to the DER_A model for calibration. The simulation results indicate that our approach is able to successfully calibrate the relevant model parameters quickly and with high accuracy, with a total sum of square error of 3.57 × 10 –7 .

29 ENERGY PLANNING, POLICY, AND ECONOMY↗