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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 OSTI2025

Static and dynamic properties of atomic nuclei with high-resolution potentials

Here, we compute ground-state and dynamical properties of 4 He and 16 O nuclei using as input high-resolution, phenomenological nucleon-nucleon and three-nucleon forces that are local in coordinate space. The nuclear Schrodinger equation for both nuclei is accurately solved employing the auxiliary-field diffusion Monte Carlo approach. For the 4 He nucleus, detailed benchmarks are carried out with the hyperspherical harmonics method. In addition to presenting results for the binding energies and radii, we also analyze the momentum distributions of these nuclei and their Euclidean response function corresponding to the isoscalar density transition. The latter quantity is particularly relevant for lepton-nucleus scattering experiments, as it paves the way to quantum Monte Carlo calculations of electroweak response functions of 16 O.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

LSAFE: a Lightweight Static Analysis Framework for binary Executables

Static analysis is a widely used technique for analyzing various aspects of programs. However, as programs become more complex, static analysis tools require larger resources, such as CPU time and memory, to perform the same tasks. Moreover, the source code of programs may not always be accessible, requiring static analysis to be performed on the binary executable code directly. To overcome these challenges, we propose a lightweight static analysis framework called LSAFE, which constructs control flow graphs (CFGs) and data dependency graphs (DDGs) of target programs with optimized performance in terms of CPU and memory usage. We evaluated the proposed framework using both Spec benchmark programs and real-world industrial applications, and found that it outperformed Angr, an existing state-of-the-art static analysis tool. Additionally, we demonstrate a case study that utilizes the CFG generated by LSAFE to detect memory leaks.

Qu, Guangzhi↗
DOE OSTI2025

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Modeling complex materials using high-fidelity, ab initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies using the same physics in a many-body perturbative approach that can be more accurate than generalized-gradient density functional theory (DFT) methods. However, GW/RPA implementations have historically been limited to either specific materials classes or application toward small chemical systems. Here, the static subspace approximation allows for reduced cost full-frequency GW/RPA calculations and has previously been benchmarked thoroughly for GW calculations. Here, we describe our approach to including partial occupations of electronic orbitals in full-frequency GW and RPA calculations for the study of electrocatalysts. We benchmarked RPA total energy calculations using the subspace approximation across a diverse test suite of materials for a variety of computational parameters. The benchmarking quantifies the impact of different extrapolation procedures for representing the static polarizability at infinite screened cutoff, and shows that using screened cutoffs above 20-25 Ryd result in diminishing accuracy returns for predicting RPA total energies. Additionally, for moderately sized electrocatalytic models, 2-3 times fewer computational resources are used to compute RPA total energies by representing the static polarizability with 20-30% of the static subspace basis, with an error of approximately 0.01 eV or better in RPA adsorption energy calculations. Finally, we show that for these electrochemical models RPA can shift DFT adsorption energy shifts by up to 0.5 eV and that GW can frequently shift DFT eigenvalues of surface and adsorbate states by approximately 0.5-1 eV.

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

Measurement of the Static Nonlinear Third-Order Elastic Moduli of Rocks: Problems and Applicability

The third-order elastic (TOE) model has been used to describe the widely observed nonlinear mechanical behaviors of earth materials. In addition to linear elastic constants ( λ , μ ), three nonlinear elastic moduli ( A , B , C ) are required for isotropic rocks. Contrary to previous research on dynamic TOE moduli, this study followed the protocol to measure strain and stress under uniaxial and hydrostatic compressive tests statically, which were later used to invert for the full set of TOE moduli for four standard rock types with differing pore structures of a porous oolitic limestone, quartz-rich sandstones, and a dense crystalline basalt. The applicability of the TOE model to characterize nonlinearity depends on the fulfillment of path-independence and small-strain assumptions. Using the measured static TOE moduli, the finite element model demonstrates that the stress in the vicinity of the wellbore is more amplified than the stress in the linear elastic case, which leads to a wider zone of rock failure around the wellbore. Due to the long-standing discrepancy between static and dynamic moduli, the rarely reported full set of static TOE moduli is necessary and will benefit future research in understanding the effect of rock nonlinearity on geophysical and geomechanical applications, such as long-term safe storage of CO 2 and generating process of geohazards.

58 GEOSCIENCES↗
DOE OSTI2026

Effects of oxygen on the tensile properties and fracture behavior of the Ta-10 W refractory alloy at quasi-static and impact strain rates

This study investigates effects of pre-charged oxygen at levels up to ∼1750 ppm on the tensile properties of the refractory alloy Ta-10 W. Tests were conducted at temperatures to 1100 °C and strain rates from quasi-static (∼10−3 s−1) to impact (∼103 s−1). At all temperatures, ductility decreased with increasing oxygen concentration and could be visually identified as a ductile-to-brittle transition (DBT). Additionally, for a given oxygen concentration, ductility was lower at impact strain rate than at quasi-static. The DBT was accompanied by a change from ductile transgranular to more brittle modes, intergranular and transgranular cleavage. The oxygen concentrations associated with the DBT depend on test temperature and strain rate. However, the transitions themselves are not sharp and cannot be defined as occurring at a specific oxygen concentration. At impact strain rates, ductility is relatively insensitive to test temperatures in the range 300–1100 °C with similar embrittling effects of oxygen; however, oxygen has a more severe embrittling effect at room temperature. This behavior is reversed at quasi-static strain rates where the embrittling effect of oxygen is more severe at elevated temperatures than at room temperature. It appears this difference is related to the kinetics of oxygen diffusion to grain boundaries and crack tips. Specimens that were not pre-charged with oxygen but tensile tested in various partial pressures of oxygen underwent dynamic embrittlement during the test, with the degree of embrittlement increasing as the partial pressure of oxygen in the environment increased. Consistent with such a mechanism, ductility increased with increasing strain rate for a given oxygen partial pressure, which would be the reverse if only intrinsic dislocation mobilities were controlling.

Miller, Roger [ORNL] (ORCID:0000000172155851)↗
DOE OSTI2026

NOx mediated formation of ε – UO 3 during thermal decomposition of uranyl nitrate hexahydrate under static air conditions

The thermal decomposition of uranyl nitrate hexahydrate in air at temperatures of 650 – 800 °C is expected to yield α – U 3 O 8 through intermediate UO 3 phases. Here, n this study, Raman spectroscopy complimented by powder X-ray diffraction revealed the unexpected formation of ε – UO 3 as an accompanying phase during thermal decomposition of UNH at 700 °C under static air conditions. Experiments demonstrated that ε – UO 3 does not form during the initial ramp up stage nor during the high temperature heating period; but instead forms during the cooling stage between 250 – 400 °C. Additional experiments revealed that UNH initially decomposes through an amorphous UO 3 intermediate prior to α – U 3 O 8 formation. Attempts to bypass the U 3 O 8 precursor in the formation of ε – UO 3 were unsuccessful, supporting the necessity of U 3 O 8 (α – U 3 O 8 in this study) in the formation of ε – UO 3 . The observed phase evolution is proposed to result from the NOx species generated during UNH thermal decomposition, which create localized oxidizing conditions within the furnace under static air conditions. Furthermore, a predominantly phase pure ε – UO 3 was synthesized under static air conditions through the addition of an extra plateau at 250 °C during the cooling step. These findings demonstrate the importance of gas-phase chemistry and cooling conditions in uranium oxide phase evolution and provide additional insight into ε – UO 3 formation pathways.

Epsilon uranium trioxide↗
DOE OSTI2025

Ponderomotive barriers in rotating mirror devices using static fields

Particularly for aneutronic fusion schemes, it is advantageous to manipulate the fuel species differently from one another and to expel ash promptly. The ponderomotive effect can be used to selectively manipulate particles. It is commonly a result of particle–wave interactions and has a complex dependence on the particle charge and mass, enabling species selectivity. If the plasma is rotating, e.g., due to E x B motion, the ponderomotive effect can be generated using static (i.e., time-independent) perturbations to the electric and magnetic fields, which can be significantly cheaper to produce than time-dependent waves. We propose that this feature can be particularly useful in rotating mirror machines where mirror confinement can be enhanced by rotation, both through centrifugal confinement and additionally through a ponderomotive interaction with a static azimuthal perturbation. We identify specific static perturbations that generate a ponderomotive barrier and other perturbations that can generate either a repulsive barrier or an attractive ponderomotive well, which can be used to attract particles of a certain species while repelling another. We identify the regimes in which the ponderomotive potential can enhance net plasma confinement and the regime in which plasma confinement is not enhanced. The viability of each of these effects is found to be dependent on the specifics of the rotation profile and the resultant dispersion relation in the rotating plasma.

Aneutronic fusion↗
DOE OSTI2025

Predicting Dynamic-to-Static Correction Factor from Petrophysical Data and Chemostratigraphy using Unsupervised Machine Learning

Estimating static mechanical properties of stratigraphic layers is critical for optimizing subsurface engineering applications. To estimate dynamic-to-static correction factor F ds (static-to-dynamic Young’s modulus ratio) across the Caney shale interval in Oklahoma, USA, we integrated triaxial test measurements and petrophysical data, including well logs and X-ray fluorescence (XRF) using unsupervised machine learning (ML). We used a novel workflow that includes principal component analysis (PCA) to reduce data set dimensionality of well logs and XRF data sets—both separately and combined—creating three scenarios, and later applied inverse distance weighting (IDW) to derive F ds profiles for these scenarios. Furthermore, we applied K-means clustering on each scenario to predict depositional facies, and built a stiffness zonation profile through chemostratigraphic analysis of the terrigenous elements to validate the predicted F ds . The predicted F ds profile from each scenario using the PCA-IDW method was compared with the constant F ds approach from our previous study by calculating the root mean square error (RMSE). The combined data sets scenario yielded the lowest RMSE value of 0.113, while the RMSE values for the well logs and XRF scenarios were 0.131 and 0.129, respectively. In addition, the predicted F ds from the XRF scenario well-matched the stiffness zonation from the chemostratigraphic analysis that was built using the optimized K-means clustering of nine clusters for that scenario. These methods and findings offer a valuable tool for refining lithological classification and improving the F ds profile, potentially enhancing drilling and stimulation strategies for subsurface energy engineering applications.

clastic rock↗
DOE OSTI2025

Evolution of the electrothermal instability from thick rod z pinches subject to dynamically and statically applied axial magnetic field

LDRD Project 229427 aimed to determine how electrothermal instability (ETI) driven heating on a z-pinch rod pulsed with intense current evolves under mixed magnetic field (azimuthal + axial) conditions, which is pertinent to pulsed-power-driven magnetically-insulated transmission lines and physics targets. Experiments focused on diagnosing ETI-driven heating from deliberately-machined and well-characterized micron-scale surface defects (referred to as engineered defects or ED). Prior to the start of this project, understanding of how unmagnetized (B z =0) ED evolve had been obtained—simulations largely reproduce the experimentally observed high temperature spots which develop at the poles of bare/uncoated ED. Project 229427 extended the Mykonos Facility ED experimental platform to include axial field. In the first class of experiments, axial field was provided “dynamically” via a helical return can (HRC). In this case, B z and B θ rise at the same rate. Generally, the HRC generated magnetic field at a fixed polarization angle Φ B =arctan(B z /B θ )=15° on the rod's surface. In the second class of experiments, axial field was provided “statically” via a slow-rising (millisecond) external Helmholtz coil pair. In this case, B z was effectively constant/static throughout the 100 ns rise of the Mykonos current. For either case, a primary goal was to determine whether ETI provides a helical seed perturbation for the subsequent growth of the helical magneto Rayleigh-Taylor modes observed in MagLIF (static B z ) and dynamic screw pinch (DSP, dynamic B z ) experiments. When dynamic field was applied using an HRC, emissions from individual ED aligned toward Φ B , while emissions from ED within pairs elongated and preferentially merged along Φ B . These data strongly support that for a randomized defect distribution, heating from nearby current-density perturbations will favorably merge about Φ B to generate an extended seed perturbation that aligns toward the surface-field polarization, and this may impact the orientation of subsequent MRT growth on imploding liners. The results from the static field experiments were largely inconclusive, as any ETI heating rotation, if present, was obscured/overwhelmed by local/random heating from ED rim imperfections.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

The Transient Multi-Level method for Monte Carlo reactor statics calculations

The Transient Multi-Level (TML) method is applied to a time-dependent Monte Carlo transport solver to offload some of the computational burden of the expensive Monte Carlo solve to lower-order Coarse Mesh Finite Difference (CMFD) and Exact Point Kinetics Equations (EPKE) solvers via factorization of the neutron flux at the transport and CMFD levels using the Predictor Corrector Quasi-Static Method (PCQM). The Monte Carlo transient is solved by a modified fission source iteration scheme that introduces a single transient source bank. The method is implemented in the production-level Monte Carlo code, Shift, and verified with prescribed reactivity ramps from the two-dimensional version of the C5G7-TD reactor benchmark. The results show that, as compared to other quasi-static methods, the TML reduces the stochastic noise inherent to the transient Monte Carlo solver by factors of ~2 to 6 for various norm comparisons of the reactor power amplitude. Finally, the TML additionally reduces the number of Monte Carlo evaluations needed to simulate the transient, leading to roughly an order of magnitude improvement in CPU time relative to the standard PCQM for the problems tested.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Implementation of a Mesh refinement algorithm into the quasi-static PIC code QuickPIC

Plasma-based acceleration (PBA) has emerged as a promising candidate for the accelerator technology used to build a future linear collider and/or an advanced light source. In PBA, a trailing or witness particle beam is accelerated in the plasma wave wakefield (WF) created by a laser or particle beam driver. The WF is often nonlinear and involves the crossing of plasma particle trajectories in real space and thus particle-in-cell methods are used. The distance over which the drive beam evolves is several orders of magnitude larger than the wake wavelength. This large disparity in length scales is amenable to the quasi-static approach. Three-dimensional (3D), quasi-static (QS), particle-in-cell (PIC) codes, e.g., QuickPIC, have been shown to provide high fidelity simulation capability with 2-4 orders of magnitude speedup over 3D fully explicit PIC codes. In PBA, the witness beam needs to be matched to the focusing forces of the WF to reduce the emittance growth. In some linear collider designs, the matched spot size of the witness beam can be 2 to 3 orders of magnitude smaller than the spot size (and wavelength) of the wakefield. Such an additional disparity in length scales is ideal for mesh refinement where the WF within the witness beam is described on a finer mesh than the rest of the WF. A mesh refinement scheme is described that has been implemented into the 3D QS PIC code, QuickPIC. Very fine (high) resolution is used in a small spatial region that includes the witness beam and progressively coarser resolutions in the rest of the simulation domain. A fast multigrid Poisson solver has been implemented for the field solve on the refined meshes and a Fast Fourier Transform (FFT) based Poisson solver is used for the coarse mesh. The code has been parallelized with both MPI and OpenMP, and the parallel scalability has also been improved by using pipelining. A preliminary adaptive mesh refinement technique is described to optimize the computational time for simulations with an evolving witness beam size. Several test problems are used to verify that the mesh refinement algorithm provides accurate results. Additionally, the results are benchmarked against highly resolved simulations exhibiting near-azimuthal symmetry, performed using QPAD—a novel hybrid QS PIC code that uses a PIC description in the coordinates (r, ct – z) and a gridless description in the azimuthal angle, Φ.

Linear collider↗
DOE OSTI2024

Static metrology of the meter-scale deformable heliostat

This paper describes a heliostat metrology system which is developed based on deflectometry, utilizing a static perforated panel instead of conventional dynamic monitor displays to provide incident rays. The developed method is named static screen deflectometry (SSD). This robust and scalable method is especially valuable for outdoor tests of large reflectors used in concentrating solar-thermal power (CSP) systems. The developed method has been successfully demonstrated on a 2.4 𝑚 × 3.3 𝑚 float glass deformable reflector bent to focus sunlight at 113 𝑚 distance throughout a day. From images obtained from a camera at 50𝑚 distance, the reflector surface was measured to an accuracy of less than 1 𝑚𝑟𝑎𝑑 rms slope error in the full test scope.

14 SOLAR ENERGY↗
DOE OSTI2026

ComStock Measure Documentation: Fan Static Pressure Reset for Multizone Variable Air Volume Systems

This report assesses the potential for nationwide adoption of a duct static pressure reset in MZ VAV systems in appropriate applications. Building on the 3-year End-Use Load Profiles project to calibrate and validate the U.S. Department of Energy’s ResStock™ and ComStock™ models, this work produces national datasets that enable cities, states, utilities, and other stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses various data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual sub-hourly energy consumption of the commercial building stock across the United States. The “baseline” model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology of the baseline model is discussed in the ComStock Reference Documentation. The goal of this work is to develop energy efficiency and demand flexibility measures that cover market-ready technologies and study their mass-adoption impact on the baseline building stock. “Measures” refers to various “what-if” scenarios that can be applied to buildings. The results for the baseline and measure scenario simulations are published in public datasets that provide insights into building stock characteristics, operational behaviors, utility bill impacts, and annual and sub-hourly energy usage by fuel type and end use. This report describes the modeling methodology for a single ComStock measure scenario—Fan Static Pressure Reset for Multizone Variable Air Volume (VAV) Systems—and briefly introduces key results. The full public dataset can be accessed on the ComStock data lake or via the Data Viewer at comstock.nrel.gov. The public dataset enables users to create custom aggregations of results for their use case (e.g., filter to a specific county or building type).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Water Dielectric Function at Finite Wavelength and the Convergence of Its Large Wavelength Limit (Static Dielectric) by Fluctuation Formulas

Here we provide a general analysis of the longitudinal dielectric function ε l (k) via fluctuation formulas at finite wavelength k, including the static dielectric constant ε w = ε l (k → 0), and analyze the different sources of errors, deriving explicit formulas. Simulations with the SPC/E water model show that the convergence of fluctuation formulas to compute the static dielectric constant is slow and requires long simulations. The analysis of ε l (k) allows us to identify the long- and short-wavelength limits and provide a precise determination of the location of the poles as well as the zeros in the complex plane, which determine the short-distance form of the electrostatic (Coulomb) interaction among charged particles.

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

Static and Dynamic Thermomechanical Properties of Phase-Separated Epoxy Networks with Tuned Microstructures

Here, polymerization-induced phase separation is a useful method for the construction of heterogeneous epoxy networks with properties exceeding their homogeneous counterparts. In this work, we examine the static and dynamic thermomechanical properties of phase-separated epoxy networks salient to their application as encapsulants. Three heterogeneous epoxy-amine networks with nano-, meso-, and macro-phase-separated morphologies comprised of hard and soft domains are compared to a rigid, unstructured network. The glass transition profiles of the heterogeneous networks are complex, spanning many decades in the frequency domain. The nanophase-separated morphology leads to higher coefficient of thermal expansion, yet surprisingly is characterized by reduced residual stress. Under both quasi-static and dynamic compression (strain rates of order 10 –3 and 10 3 s –1 , respectively), the nanophase-separated network also exhibits higher modulus and strength. In split-Hopkinson bar experiments, the energy dissipation characteristics of the epoxy networks were nearly identical. Curiously, however, the Hugoniot response of the macro-phase-separated network determined by ballistic shockwave analysis indicates a remarkable ability of this material to mitigate shockwave propagation in comparison to many homogeneous and heterogeneous polymer materials. Collectively, this work reveals several previously unreported phenomena with respect to structure–property relationships in phase-separated epoxy networks, illustrating the potential value of systematically tuned microstructures for optimization of application-specific physical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Breakdown of the Static Dielectric Screening Approximation of Coulomb Interactions in Atomically Thin Semiconductors

Coulomb interactions in atomically thin materials are remarkably sensitive to variations in the dielectric screening of the environment, which can be used to control exotic quantum many-body phases and engineer exciton potential landscapes. For decades, static or frequency-independent approximations of the dielectric response, where increased dielectric screening is predicted to cause an energy redshift of the exciton resonance, have been sufficient. These approximations were first applied to quantum wells and were more recently extended with initial success to layered transition metal dichalcogenides (TMDs). Here, we use charge-tunable exciton resonances to investigate screening effects in TMD monolayers embedded in materials with low-frequency dielectric constants ranging from 4 to more than 1000, a range of 2 orders of magnitude larger than in previous studies. In contrast to the redshift predicted by static models, we observe a blueshift of the exciton resonance exceeding 30 meV in higher dielectric constant environments. We explain our observations by introducing a dynamical screening model based on a solution to the Bethe-Salpeter equation (BSE). When dynamical effects are strong, we find that the exciton binding energy remains mostly controlled by the low-frequency dielectric response, while the exciton self-energy is dominated by the high-frequency one. Our results supplant the understanding of screening in layered materials and their heterostructures, introduce a knob to tune selected many-body effects, and reshape the framework for detecting and controlling correlated quantum many-body states and designing optoelectronic and quantum devices.

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

fluxfinder: An R Package for Reproducible Calculation and Initial Processing of Greenhouse Gas Fluxes From Static Chamber Measurements

Fluxes of greenhouse gases are a critical component of the earth's natural climate, but anthropogenic emissions have created an imbalance and resulted in global climate change. Quantifying the emission of these gases is vital to our understanding of their sources and sinks, both natural and anthropogenic. The static chamber method, in which a system of interest is enclosed, and gas concentrations are measured over time, is widely used to estimate fluxes of greenhouse gases. With the development of instruments such as infrared gas analyzers (IRGAs) supporting high-frequency concentration data, there is a growing need for open-source workflows to calculate fluxes. Here we present fluxfinder, an R package designed to support reproducible calculations and processing of greenhouse gas fluxes measured with the static chamber method. The package includes raw data file parsing from widely used IRGAs, metadata matching, unit conversion, flux estimations, and initial quality assurance/quality control (QA/QC). Diagnostic graphical plots provide a transparent way to differentiate between measurement issues and nonlinear behavior. The package is also designed to be easily integrated with the gasfluxes package for further fitting of nonlinear concentration-time models, allowing alternative or additional flux QA/QC. The fluxfinder package offers a flexible workflow that is easily adaptable to promote open and reproducible greenhouse gas flux estimations.

Wilson, Stephanie J.↗
DOE OSTI2024

Flowing plasma rearrangement in the presence of static perturbing fields

Charged particles interacting with electromagnetic waves have a portion of their energy tied up in wave-driven oscillations. When these waves are localized to the exhaust of linear magnetic confinement systems, this ponderomotive effect can be utilized to enhance particle confinement. The same effect can be derived for particles moving via an E×B drift into a region of a static perturbation to the electromagnetic fields which has a large wave vector component in the direction of the motion. In this work, we use a simplified slab model to self-consistently solve for the electromagnetic fields within the fluid flowing plasma of a static flute-like (k∥=0) perturbation and evaluate the resulting ponderomotive potential. We find that two types of perturbations can exist within the flowing plasma, which are an O wave and an X wave in the frame moving with the fluid. In the case of tenuous plasma, these perturbations are magnetostatic or electrostatic multipole-analog perpendicular to the guiding magnetic field in the lab frame, respectfully. For denser plasmas, the O wave-like perturbation is screened at the electron skin depth scale, and the X wave-like perturbation is a combination of a similar perpendicular electric perturbation and parallel magnetic perturbation. The ponderomotive potential generated in the X wave-like case is gyrofrequency-dependent and can be used as either potential barriers or potential wells, depending on the direction of the flow velocity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗