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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Universal crossed beam imaging studies of polyatomic reaction dynamics

The marriage between high level quantum calculations and experimental advances in laser technology, quantum state control, and detection techniques have opened the door to the study of molecular collision dynamics at a new level of detail. However, one current challenge lies in adapting these powerful strategies to address questions beyond the scope of the small ground state systems that have largely been the focus of reaction dynamics investigations to-date. For molecules with intermediate or large size (more than 6 atoms), lack of spectroscopic information and spectral congestion limit quantum state preparation, control and detection for experiment, and the large number of degrees of freedom of the system makes accurate quantum dynamics calculations prohibitively expensive. Nevertheless, studies of the chemical dynamics of such systems can reveal novel aspects of reactivity not anticipated based upon the behavior of smaller model systems. This Perspective will highlight applications of soft vacuum ultraviolet photoionization at 157 nm as a universal probe in combination with crossed beams and DC slice velocity map ion imaging to study bimolecular reaction dynamics of molecules of intermediate or large size, illuminated with support of high-level ab initio calculations. In this work, we report on the chemical dynamics of atomic oxygen or chlorine reactions with organic compounds: propanol isomers, alkylamines (N(CH 3 ) 3 and NH(CH 3 ) 2 ), and isobutene ((CH 3 ) 2 CCH 2 ) studied using this approach. The polyatomic radical products from the hydrogen abstraction process have been detected by 157 nm photoionization and their slice ion images embody translational energy and angular information that directly reflect the underlying collision dynamics. Various reaction mechanisms (such as direct abstraction and addition–elimination) along with the involvement of roaming dynamics and novel intersystem crossing pathways are presented. These demonstrate the power of this technique to reveal fundamentally new aspects of reaction dynamics that arise in larger reaction systems.

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

Active motion of multiphase oil droplets: emergent dynamics of squirmers with evolving internal structure

Synthetic soft matter systems, when driven beyond equilibrium by active processes, offer the potential to achieve dynamical states and functions of a complexity found in living matter. Emulsions offer the basis of a simple yet versatile system for identification of the physicochemical principles underlying active soft matter, but how multiple internal phases within emulsion droplets (e.g., Janus morphologies) organize to impact emergent dynamics is not understood. Here, we create multiphase oil droplets with ultralow interfacial tensions but distinct viscosities, and drive them into motion in aqueous micellar solutions. Preferential solubilization of select components of the oil both drives the droplet motion and yields a progression of internal phase morphological states with distinct symmetries. In this work, we find the active droplets to exhibit five dynamical states during morphogenesis. By quantifying microscopic flow fields, we show that it is possible to map the diverse droplet behaviors to squirmer models of spherical microswimmers in Stokes flow, thus showing that multiphase droplets offer the basis of a versatile platform with which to study and engineer the hydrodynamics of microswimmers.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Polarization-type potential-induced degradation in bifacial PERC modules in the field

This study examines the susceptibility of bifacial glass/glass passivated emitter and rear cell (PERC) modules to potential-induced degradation-polarization (PID-p) in the field. While there are several studies showing PID-p occurring on both front and back faces of bifacial PERC in accelerated tests, we address the yet unclarified behavior in fielded modules. We examine the effects of mounting configuration; specifically, comparing modules mounted near ground and in elevated ground rack configurations. Modules with the cell circuit in -1500 V system voltage configuration, whether mounted on racks about 30 cm above the ground or elevated 2 m high showed mean degradation of 4.5% to 6% in power under standard test conditions over about 2.5 weeks as measured from the front side of the module. This extent of degradation remained sustained for a duration of about 6 months analyzed. Average daytime temperatures of modules in the various mounting configurations were similar and therefore judged to be insufficient to be a primary influence for the modest PID-p rate differences that we observed among mounting configurations. Increased leakage current in the morning suggests morning dew was sustained longer on modules near the ground measured over six months which would be expected to increase the PID-p rate over the long term. However, the main difference seen between the modules on the various mountings during the initial period with up to 6% mean degradation by PID-p was the approximately two times the irradiance from albedo on the rear of modules mounted in elevated ground rack compared to those on the near ground rack. This difference in incident albedo led to a modestly reduced rate of the development of PID-p of the modules on the elevated ground rack. The difference is attributed to the dissipation of PID-p-causing electrical charge by the albedo incident on the module rear. The behavior could be modeled by a sigmoidal equation with consideration of the differences in the insolation on the module rear.

14 SOLAR ENERGY↗
DOE OSTI2020

Discrepancy in the Critical State Void Ratio of Poorly Graded Sand due to Shear Strain Localization

The critical state (CS) concept is a theoretical framework that models the constitutive behavior of soils, including sand and other granular materials. It supports the notion of a unique postfailure state, where the soil ultimately experiences continuous shearing with no change in the plastic volumetric strain. However, the published literature has frequently noted the nonconvergence of sand specimens with different initial densities to a unique CS in the compression plane due to many factors such as specimen fabric, particle morphology, breakage, and grain size distribution. This paper examines the CS for poorly graded (uniform) glass beads and 3 different types of silica sands using 50 conventional triaxial compression (CTC) experiments, 12 oedometer tests, and in situ synchrotron microcomputed tomography (SMT) scans for 10 CTC experiments. The results of the 50 CTC experiments revealed a diffused CS zone in the compression plane, which was further examined using the in situ SMT scans. A thorough three-dimensional image analysis of the SMT scans accurately quantified the evolution of the local void ratio (elocal) versus axial compression within zones of intensive shearing toward the center of the specimen. The evolution of the void ratio was also measured using the entire volume of the specimen (eglobal). At the CS, the elocal/eglobal ratio was assessed to be ~1.25 when a single shear band developed within the scanned specimens and ~1.1-1.15 for specimens that failed via external bulging that was internally manifested by the development of multiple shear bands. This finding suggests that the CS zone in the compression plane can be attributed to the common wrong consideration of eglobal evolution in lieu of elocal within the developing shear bands. Furthermore, the lack of shear band development in uniaxial compression has made the results of the oedometer test reliable in quantifying the CS parameters in the compression plane.

58 GEOSCIENCES↗
DOE OSTI2025

Nonlinear evolution, propagation, electron-trapping, and damping effects of ion-acoustic solitons using fully kinetic PIC simulations

We investigate ion acoustic solitary waves (solitons) of varying amplitudes in a one-dimensional plasma using fully kinetic particle-in-cell simulations. The initial soliton conditions are based on the Korteweg–de Vries (KdV) equation, treating ions as a cold species and electrons with finite temperature. Our findings reveal that KdV solitons evolve nonlinearly to a saturated state at higher amplitude, deviating from KdV predictions for ion density and electric potential, and from the Boltzmann relation for electron density. At this saturated state, the KdV model cannot accurately describe the soliton behavior. For small amplitudes, Sagdeev's model describes the saturated state, but not the soliton width; for larger amplitudes, it models the width accurately, but not the amplitude. These discrepancies arise from assuming a Boltzmann relation for electron density, while electron trapping creates non-Boltzmann densities—a deviation that increases with soliton amplitude. Additionally, we observe that the soliton amplitude oscillates roughly at the electron bounce frequency. The soliton is better described by Schamel's electron density formulation and a modified KdV equation incorporating electron trapping. The soliton velocity matches best with predictions from Sagdeev's and Schamel's models. Moreover, the soliton speed–amplitude relationship differs from existing theoretical predictions. Finally, we find minimal ion and electron Landau damping effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Quantifying trapped magnetic vortex losses in niobium resonators at mK temperatures

Trapped magnetic vortices in niobium introduce microwave losses that degrade the performance of superconducting resonators. While such losses have been extensively studied above 1 K, we report here their direct quantification in the millikelvin and low-photon regime relevant to quantum devices. Using a high-quality factor 3D niobium cavity cooled through its superconducting transition in controlled magnetic fields, we isolate vortex-induced losses and find the resistive component of the sensitivity to trapped flux S to be approximately 2 n Ω/mG at 10 mK and 6 GHz. The decay rate is initially dominated by two-level system (TLS) losses from the native niobium pentoxide, with vortex-induced degradation of T 1 occurring above B trap ∼ 50 mG. In the absence of the oxide, even 10 mG of trapped flux limits performance, Q 0 ∼ 10 10 , or T 1 ∼ 350 ms, underscoring the need for stringent magnetic shielding. The resistive sensitivity, S, decreases with temperature and remains largely field-independent, whereas the reactive component, S′, exhibits a maximum near 0.8 K. These behaviors are well modeled within the Coffey–Clem framework in the zero-creep limit, under the assumption that vortex pinning is enhanced by thermally activated processes. Our results suggest that niobium-based transmon qubits can tolerate vortex-induced dissipation at trapped field levels up to several hundred mG, but achieving long coherence times still requires careful magnetic shielding to suppress lower-field losses from other mechanisms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Powers of magnetic graph matrix: Fourier spectrum, walk compression, and applications

Magnetic graphs, originally developed to model quantum systems under magnetic fields, have recently emerged as a powerful framework for analyzing complex directed networks. Existing research has primarily used the spectral properties of the magnetic graph matrix to study global and stationary network features. However, their capacity to model local, nonequilibrium behaviors, often described by matrix powers, remains largely unexplored. We present a combinatorial interpretation of the magnetic graph matrix powers through directed walk profiles—counts of graph walks indexed by the number of edge reversals. Crucially, we establish that walk profiles correspond to a Fourier transform of magnetic matrix powers. The connection allows exact reconstruction of walk profiles from magnetic matrix powers at multiple discrete potentials, and more importantly, an even smaller number of potentials often suffices for accurate approximate reconstruction in real networks. This shows the empirical compressibility of the information captured by the magnetic matrix. This fresh perspective suggests further applications; for example, we illustrate how powers of the magnetic matrix can identify frustrated directed cycles (e.g., feedforward loops) and can be effectively employed for link prediction by encoding local structural details in directed graphs.

complex networks↗
DOE OSTI2021

Modification of favorable average curvature effect by changing parallel sound wave behavior in tokamak plasmas

Abstract The favorable average curvature effect, also known as the GGJ effect (Glasser et al 1975 Phys. Fluids 18 875), is intrinsically associated with parallel sound wave propagation in a tokamak plasma. This work investigates how the GGJ effect is modified by changing the parallel sound wave behavior. Two physics models beyond the standard single fluid theory, i.e. an anisotropic thermal transport model and a parallel sound wave damping model, are employed to change parallel sound waves in a toroidal plasma, and the consequence on the GGJ effect is demonstrated for two important classes of problems, i.e. the resistive plasma response to the applied resonant magnetic perturbation and the stability of the tearing mode. Toroidal modeling reveals that the GGJ effect is significantly altered by both of the aforementioned physics effects. Compared to the thermal transport physics, which completely removes the GGJ effect, the sound wave damping effect only offers partial mitigation. The differences between these two models are further illustrated in terms of the radial structure of the shielding current and the eigenfunction of the tearing instability. In particular, a fundamental reason for complete suppression of the GGJ effect by the thermal transport is identified as an extra toroidal coupling of the poloidal harmonics.

Physics↗
DOE OSTI2024

Simulations of vertical displacement oscillatory modes and global Alfvén Eigenmodes in JET geometry

Vertical Displacement Oscillatory Modes (VDOM), with frequency in the Alfvén range, are natural modes of oscillation of magnetically confined laboratory plasmas with elongated cross-section. These axisymmetric modes arise from the interaction between the plasma current, which is in equilibrium with currents flowing in external coils, and perturbed currents induced on a nearby conducting wall. The restoring force exerted by these perturbed currents on the vertical motion of the plasma column leads to its oscillatory behavior. An analytic model for VDOM was proposed based on an idealized 'straight tokamak' equilibrium with uniform equilibrium current density. This article introduces the first numerical simulations of VDOM in a realistic JET tokamak configuration, using the extended-MHD code NIMROD and drawing comparisons with Global Alfvén Eigenmodes (GAE). The results show qualitative agreement with analytic predictions regarding mode frequency and radial structure, supporting the identification of VDOM as a fundamental oscillation mode in tokamak plasmas. VDOM and GAE are modeled in a representative JET discharge, where axisymmetric perturbations with toroidal mode number n = 0 driven unstable by fast ions were observed. The two modes are examined separately using a forced oscillator within the NIMROD code, which enables a comparison of their characteristics and helps identify the experimentally observed mode possibly as a GAE.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Building an extensible cell wall

Abstract This article recounts, from my perspective of four decades in this field, evolving paradigms of primary cell wall structure and the mechanism of surface enlargement of growing cell walls. Updates of the structures, physical interactions, and roles of cellulose, xyloglucan, and pectins are presented. This leads to an example of how a conceptual depiction of wall structure can be translated into an explicit quantitative model based on molecular dynamics methods. Comparison of the model’s mechanical behavior with experimental results provides insights into the molecular basis of complex mechanical behaviors of primary cell wall and uncovers the dominant role of cellulose–cellulose interactions in forming a strong yet extensible network.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Kohn-Sham density functional theory of Abelian anyons

In this work, we develop a density functional treatment of noninteracting Abelian anyons, which is capable, in principle, of dealing with a system of a large number of anyons in an external potential. Comparison with exact results for a few particles shows that the model captures the behavior qualitatively and semiquantitatively, especially in the vicinity of the fermionic statistics. We then study anyons with statistics parameter 1+1/n, which are thought to condense into a superconducting state. An indication of the superconducting behavior is the mean-field result that, for uniform density systems, the ground-state energy increases under the application of an external magnetic field independent of its direction. Our density functional theory based analysis does not find that to be the case for finite systems of anyons, which can accommodate a weak external magnetic field through density transfer between the bulk and the boundary rather than through transitions across effective Landau levels, but the “Meissner repulsion” of the external magnetic field is recovered in the thermodynamic limit as the effect of the boundary becomes negligible. We also consider the quantum Hall effect of anyons, and show that its topological properties, such as the charge and statistics of the excitations and the quantized Hall conductance, arise in a self-consistent fashion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Geometric pumping and dephasing at topological phase transition

A measure-preserving formalism (MPF) is constructed and applied to spin/band models, which yield observations about pumping. It occurs at the topological phase transition, i.e., a Z 2 flip, suggesting that Z 2 can imply bulk effects. The model's asymptotic behavior is analytically solved via MPF. The pumping probability is geometric, fractional, and has a ceiling of $\frac{1}{2}$. Intriguingly, theorems are proved about occurrence conditions, which are linked to the system's dimension and the distinction between rational and irrational numbers. Finally, experimental detection is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Steepest-descent algorithm for simulating plasma-wave caustics via metaplectic geometrical optics

The design and optimization of radiofrequency-wave systems for fusion applications is often performed using ray-tracing codes, which rely on the geometrical-optics (GO) approximation. However, GO fails at wave cutoffs and caustics. To accurately model the wave behavior in these regions, more advanced and computationally expensive “full-wave” simulations are typically used, but this is not strictly necessary. A new generalized formulation called metaplectic geometrical optics (MGO) has been proposed that reinstates GO near caustics. The MGO framework yields an integral representation of the wavefield that must be evaluated numerically in general. We present an algorithm for computing these integrals using Gauss-Freud quadrature along the steepest-descent contours. Benchmarking is performed on the standard Airy problem, for which the exact solution is known analytically. Furthermore, the numerical MGO solution provided by the new algorithm agrees remarkably well with the exact solution and significantly improves on previously derived analytical approximations of the MGO integral.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Prediction of defect properties in concentrated solid solutions using a Langmuir-like model

The alleged existence of sluggish diffusion in high-entropy alloys has drawn controversy. In high-entropy alloys and, in general, in all solids, transport properties are controlled by point defect concentration, which must be known before performing atomistic simulations to compute transport coefficients. In this work, we present a general Langmuir-like model for defect concentration in an arbitrarily complex solid solution and apply this model to generate expressions for concentrations of vacancies and small interstitial atoms. We then calculate the vacancy concentration as a function of temperature in the equiatomic CoNiCrFeMn and FeAl alloys with modified embedded-atom-method potentials for various chemical orderings, showing there is no clear correlation between vacancy thermodynamics and chemical ordering in the CoNiCrFeMn alloy, but clear systematic patterns for FeAl. We believe this is due to the high stability of disordered, random, and ordered intermetallic phases, respectively, in the CoNiCrFeMn and FeAl systems. Finally, this work provides future avenues to the prediction of thermal interstitials and vacancies in solid solutions, which is necessary for models of nonequilibrium behavior of solid solutions.

composition↗
DOE OSTI2025

When more data hurts: Optimizing data coverage while mitigating diversity-induced underfitting in an ultrafast machine-learned potential

Machine-learned interatomic potentials (MLIPs) are becoming an essential tool in materials modeling. However, optimizing the generation of training data used to parametrize the MLIPs remains a significant challenge. This is because MLIPs can fail when encountering local environments too different from those present in the training data. The difficulty of determining a priori the environments that will be encountered during molecular dynamics simulation necessitates diverse, high-quality training data. Here, this study investigates how training data diversity affects the performance of MLIPs using the Ultra-Fast force field (UF 3 ) to model amorphous silicon nitride. We employ expert and autonomously generated data to create the training data and fit four force field variants to subsets of the data. Our findings reveal a critical balance in training data diversity: insufficient diversity hinders generalization, while excessive diversity can exceed the MLIP's learning capacity, reducing simulation accuracy. Specifically, we found that the UF 3 variant trained on a subset of the training data, in which nitrogen-rich structures were removed, offered vastly better prediction and simulation accuracy than any other variant. By comparing these UF 3 variants, we highlight the nuanced requirements for creating accurate MLIPs, emphasizing the importance of application-specific training data to achieve optimal performance in modeling complex material behaviors.

ab initio molecular dynamics↗
DOE OSTI2024

Hybrid Modeling of Three-Phase Grid-Supporting Inverters for Dynamic Studies

Grid technologies connected by power electronic converter (PEC) interfaces continually implement grid support functions mandated by grid codes and standards. The transition to converter-based generation demands precise PEC models to assess system dynamics, which have been previously overlooked in conventional power systems. This study proposes a hybrid method for analyzing grid-connected three-phase PEC dynamics with the IEEE standard 1547-2018 Volt-VAr mode that combines physics and data-driven techniques. The physics model reflects the PEC’s internal behavior, whereas the data-driven modeling technique evaluates the grid-supporting capabilities of the smart PEC. The system identification approach is used to generate dynamic PEC models based on changing grid voltage and measured current injected into the grid by the PEC. In the Volt-VAr support mode, a detailed topological model including switches is utilized to compare the goodness-of-fit of the extracted hybrid dynamic model. The results demonstrate that the hybrid PEC model in the Volt-VAr mode accurately matches the dynamics with the topological model.

Subedi, Sunil↗
DOE OSTI2024

Pretest Modeling A Spent Nuclear Fuel Seismic Shake Test

The U.S. Department of Energy Spent Fuel and Waste Science and Technology (SFWST) program is planning to conduct a series of full-scale shake table tests to simulate hypothetical earthquake conditions and record the response of surrogate spent nuclear fuel (SNF) assemblies in a dry canister storage system mockup. The shake table motions will represent a range of hypothetical earthquake conditions at hypothetical locations in the continental U.S. to generally define the range of mechanical loads that SNF can be expected to experience during extended dry storage periods. This paper describes the pretest predictions made with LS-DYNA models of the mockup storage systems. The test will use two dry storage system configurations, a mockup vertical concrete cask (VCC) and a mockup horizontal storage module (HSM). The test will use a production-quality canister and basket. Within the canister will be four instrumented fuel assemblies with fuel rods containing surrogate mass and 28 instrumented dummy assemblies that are intended to match the mass and outer dimension of a fuel assembly. The finite element models include models of the VCC and HSM on the shake table to calculate the system level dynamic responses and separate single fuel assembly models to calculate stress and strain in fuel assembly components. Both types of models include nonlinear behavior like rod-to-rod contact and the ability for VCC’s to rock and slide. This paper presents the expected response of the VCC, HSM, and fuel assemblies to the shake table testing that is planned to start in April of 2024. The earthquake conditions represent seismic hazards in the 2,000-to-20,000-year return period range. The test data is expected to confirm the expectation that fuel rod cladding will remain intact, fuel assembly structural components like guide tubes will remain intact, and no significant VCC sliding or tipping will occur in the range of conditions to be tested with the shake table.

Klymyshyn, Nicholas A.↗