Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “TRANSPORT THEORY”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Cosmic-ray streaming perpendicular to the mean magnetic field. II - The gyrophase distribution function

The distribution function of cosmic rays streaming perpendicular to the mean magnetic field in a turbulent medium is reexamined. Urch's (1977) discovery that in quasi-linear theory, the flux is due to particles at 90 deg pitch angle is discussed and shown to be consistent with previous formulations of the theory. It is pointed out that this flux of particles at 90 deg cannot be arbitrarily set equal to zero, and hence the alternative theory which proceeds from this premise is dismissed. A further, basic inconsistency in Urch's transport equation is demonstrated, and the connection between quasi-linear theory and compound diffusion is discussed.

Forman, M. A.↗
DOE OSTI2022

Rotational symmetry relation for efficient response function generation in the coarse mesh transport method COMET

The coarse mesh transport code COMET is a continuous energy hybrid stochastic-deterministic neutronics solver with high fidelity and formidable computation speed in solving reactor core problems. Its method is based on the incident flux expansion theory. In this work, we take advantage of the local geometric symmetry in many reactor cores lattices (e.g., fuel lattices and reflector blocks) to develop relations among the flux response expansion coefficients for symmetric surfaces to further improve the computational efficiency of the COMET response function generation tool (method). This is done by a rigorous derivation of the transformation matrices for the angular and spatial expansion moments resulting from a rotation of a coarse mesh by an arbitrary angle. The relations for the response coefficients for the symmetric surfaces can be then written as the Kronecker product of those transformation matrices. The method is implemented into COMET and tested on two advanced high temperature reactor (AHTR) full-length single assembly benchmark problems. The COMET results using the response function library based on the symmetry relations were compared to those using the library directly generated by continuous energy Monte Carlo for all surfaces. It was found that the eigenvalues and stripe-wise fission densities using the two libraries are in statistical agreement as expected. This indicates that the new method maintains the high fidelity of the original COMET method while improving the computational efficiency in the response function generation by 270% to 400%, depending on the local geometric symmetry. This method also reduces the size of the response function library by the same magnitude (270% to 400%). (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1972

A theoretical study of mixing downstream of transverse injection into a supersonic boundary layer

A theoretical and analytical study was made of mixing downstream of transverse hydrogen injection, from single and multiple orifices, into a Mach 4 air boundary layer over a flat plate. Numerical solutions to the governing three-dimensional, elliptic boundary layer equations were obtained using a general purpose computer program. Founded upon a finite element solution algorithm. A prototype three-dimensional turbulent transport model was developed using mixing length theory in the wall region and the mass defect concept in the outer region. Excellent agreement between the computed flow field and experimental data for a jet/freestream dynamic pressure ratio of unity was obtained in the centerplane region of the single-jet configuration. Poorer agreement off centerplane suggests an inadequacy of the extrapolated two-dimensional turbulence model. Considerable improvement in off-centerplane computational agreement occured for a multi-jet configuration, using the same turbulent transport model.

Baker, A. J.↗
DOE OSTI2022

Filament Formation in TaO x Thin Films for Memristor Device Application: Modeling Electron Energy Loss Spectra and Electron Transport

Abstract Although understanding filament formation in oxide‐based memristive devices by theory has emerged, there are still fundamental unanswered questions. Importantly, for practical application of thin films the material in its amorphous state is to be considered, but mostly lacking so far, and details on sub‐stoichiometry are also scarce. To gain insight into the optical and electronic properties of sub‐stoichiometric amorphous tantalum oxide (TaO x ), the electron energy loss spectrum (EELS) of model systems is characterized theoretically and electron transport characteristics are analyzed in detail. Calculated blue‐shifts by increasing sub‐stoichiometry explained the measurements, potentially suggesting estimation of oxygen vacancy concentrations through EEL spectra. Electron transport results based on TaO x material models validated by EELS measurements show that oxygen vacancy filamentary paths are initiated at low bias upon increasing sub‐stoichiometry yet noting an interplay with the local amorphous structure. Contact resistances at interfaces of the TaO x switching layer and a tantalum scavenging layer or titanium nitride electrode are quantified, indicating the possibility for either oxygen vacancy‐ or metal cluster‐based conduction mechanisms at the interface. The computational work, combined with experimental characterization for validation, provides a basis for investigating effects of sub‐stoichiometry on filament formation in TaO x thin film memristive devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Elevating zero dimensional global scaling predictions to self-consistent theory-based simulations

In this work, we have developed an innovative workflow, Stability, Transport, Equilibrium, and Pedestal (STEP)-zero-dimensional (0D), within the OMFIT integrated modeling framework. Through systematic validation against the International Tokamak Physics Activity global H-mode confinement database, we demonstrated that STEP-0D, on average, predicts the energy confinement time with a mean relative error of less than 19%. Moreover, this workflow showed promising potential in predicting plasmas for proposed fusion reactors such as the affordable, robust, compact (ARC) reactor, the European demonstration power plant (EU-DEMO), and the China fusion engineering test reactor (CFETR) indicating moderate H-factors between 0.9 and 1.2. STEP-0D allows theory-based prediction of tokamak scenarios, beginning with 0D quantities. The workflow initiates with the PRO-create module, generating physically consistent plasma profiles and equilibrium using the same 0D quantities as the IPB98(y,2) confinement scaling. This sets the starting point for the STEP module, which further iterates between theory-based physics models of equilibrium, core transport, and pedestal to yield a self-consistent solution. Given these attributes, STEP-0D not only improves the accuracy of predicting plasma performance but also provides a path toward a novel fusion power plant design workflow. When integrated with engineering and costing models within an optimization, this new approach could eliminate the iterative reconciliation between plasma models of varying fidelity. This potential for a more efficient design process underpins STEP-0D's significant contribution to future fusion power plant development.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Hydrodynamic electron transport in graphene Hall-bar devices

Here we consider hydrodynamic electron transport in the Hall-bar geometry. The theory is developed for systems with non-Galilean-invariant electron liquids. We show that inhomogeneity of the electron density induced by long-range disorder and gating leads to mixing between the hydrodynamic transport mode and transport relative to the electron liquid. For graphene systems near charge neutrality, these effects lead to strong coupling of the hydrodynamic flow to charge transport. As a result, the effective electrical conductivity of the system may significantly exceed the intrinsic conductivity of the electron liquid. We obtain analytic expressions for the thermoelectric transport coefficients of the system as a function of density in the full crossover region between clean and disorder-dominated regimes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Soft pions and transport near the chiral critical point

During the expansion of a heavy ion collision, the system passes close to the $\textit{O}$(4) critical point of QCD, and thus the fluctuations of the order parameter $(σ, \overrightarrow{π}$) are expected to be enhanced. In this work, our goal is to compute how these enhanced fluctuations modify the transport coefficients of QCD near the pseudocritical point. We also make a phenomenological estimate for how chiral fluctuations could effect the momentum spectrum of soft pions. We first formulate the appropriate stochastic hydrodynamic equations close to the $\textit{O}$(4) critical point. Then, working in mean field, we determine the correlation functions of the stress tensor and the currents which result from this stochastic real-time theory, and use these correlation functions to determine the scaling behavior of the transport coefficients. The hydrodynamic theory also describes the propagation of pion waves, fixing the scaling behavior of the dispersion curve of soft pions. We present scaling functions for the shear viscosity and the charge conductivities near the pseudocritical point and estimate the absolute magnitude of the critical fluctuations to these parameters and the bulk viscosity. Using the calculated pion dispersion curve, we estimate the expected critical enhancement of soft pion yields, and this estimate provides a plausible explanation for the excess seen in experiment relative to ordinary hydrodynamic computations. Our results motivate further phenomenological and numerical work on the implications of chiral symmetry on real-time properties of thermal QCD near the pseudocritical point.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory

Thermal storage and transfer fluids have important applications in industrial, transportation, and domestic settings. Current thermal fluids have relatively low specific heats, often significantly below that of water. However, by introducing a thermochemical reaction to a base fluid, it is possible to enhance the fluid's thermal properties. Here, density functional theory (DFT) is used to screen Diels–Alder reactions for use in aqueous thermal fluids. From an initial set of 52 reactions, four are identified with moderate aqueous solubility and predicted turning temperature near the liquid region of water. These reactions are selectively modified through 60 total functional group substitutions to produce novel reactions with improved solubility and thermal properties. Among the reactions generated by functional group substitution, seven have promising predicted thermal properties, significantly improving specific heat (by as much as 30.5%) and energy storage density (by as much as 4.9%) compared to pure water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Machine-learned quantum molecular dynamics calculations of warm dense equation of state and ionic transport coefficients of deuterated water

White dwarf models require accurate equations of state and ionic transport coefficients in the warm dense matter regime, where kinetic theory models and tabulated equations of state are often inaccurate. In this work, spectral-partitioned density functional theory and machine-learned interatomic potentials are combined to perform large-scale, first-principles quantum molecular dynamics simulations of deuterated water (D 2 O) near the principal Hugoniot. This approach retains Kohn-Sham accuracy while achieving orders-of-magnitude speedup, yielding converged equation of state and transport properties over a broad pressure and temperature range. The results reveal the thermodynamic conditions under which ionic transport models for interdiffusivity and shear viscosity converge and identify those in closest agreement with density functional theory benchmarks at temperatures in the warm dense matter regime. The present framework extends first-principles transport calculations to higher temperatures than previously achieved, and provides an efficient, scalable, and general approach for studying transport properties in complex multicomponent mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1979

Atomic oxygen between 80 and 120 km - Evidence for a latitudinal variation in vertical transport near the mesopause

Analysis of the OGO 6 OI green line nightglow photometer experiment has been carried out for eight cases when the alignment of the spacecraft was such that local emission rates could be determined below the altitude of maximum emission and down to about 80 km. The results obtained show that the vertical gradient of the emission rate between 95 and 80 km alternates between regions of very rapid variation and very slow variation spaced on a scale of 5-10 deg of latitude. Maps showing isoemissivity contours and isodensity contours for atomic oxygen concentration in vertical meridional planes are presented. The densities are computed under three assumptions concerning excitation mechanisms. Comparisons of the vertical variations of oxygen density with the results of a time dependent theory suggest the regions of strong downward transport alternate in latitude with regions of weak transport near 90 km. In the first case, conversion of O to O3 at night appears to be overwhelmed by downward transport of O.

Wasser, B.↗
NASA NTRS1977

Atomic oxygen between 80 and 120 km: Evidence for a rapid spatial variation in vertical transport near the ionosphere

Analysis of OGO-6 OI green line photometer results was carried out for 8 cases when the alignment of the spacecraft was such that local emission rates could be determined below the altitude of maximum emission and down to about 80 km. Results show a variation on a scale of 6 deg to 8 deg in latitude between regions where the emission rate increases rapidly between 90 and 95 km and regions where it increases slowly from 80 km to 95 km. Latitude-altitude maps of iso-emissivity contours and iso-density contours for oxygen concentration are presented. The latter are computed under 3 assumptions concerning excitation mechanisms. Comparisons of the spatial variations of oxygen density with the results of a time dependent theory suggest the regions of strong downward transport alternate on a scale of about 1000 km with regions of weak transport near 90 km. In the first case conversion of O to O3 at night appears to be overwhelmed by downward transport of O.

Donahue, T. M.↗
DOE OSTI2020

Anomalous Hall Effect in Kagome Ferrimagnet GdMn 6 Sn 6

We present magnetotransport data on the ferrimagnet GdMn 6 Sn 6 . From the temperature-dependent data we are able to extract a large intrinsic contribution to the anomalous Hall effect σ int xz ~ 32 Ω –1 cm –1 and σ int xz ~ 223 Ω –1 cm –1 , which is comparable to values found in other systems also containing kagome nets of transition metals. From our transport anisotropy, as well as our density functional theory calculations, we argue that the system is electronically best described as a three-dimensional system. Furthermore we show that reduced dimensionality is not a strong requirement for obtaining large Berry phase contributions to transport properties. In addition, the coexistence of rare-earth and transition-metal magnetism makes the hexagonal MgFe 6 Ge 6 structure type a promising system to tune the electronic and magnetic properties in future studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Unveiling the ambipolar carrier transport property of SnO 2–X for multiple-functional interlayers in perovskite solar cells

Tin oxides are the most promising electron transport layers in perovskite solar cells. An ambipolar carrier transport property has been recently demonstrated which enables a simple interconnection structure for all-perovskite tandem solar cells. However, the underlying mechanism for its ambipolar behavior is unclear which cannot be explained by the intrinsic defects in SnO 2-x . Here by using density functional theory calculations, we unveil the origin of the ambipolar carrier transport of non-stoichiometry SnO 2-x with a structure of SnO embedded in SnO 2 matrix. The hybridization of O 2p and Sn 5s orbitals of SnO introduces mid-gap states in the bandgap of SnO 2 , enabling hole transport property for SnO 2-x when x is > 0.2. Increasing the percentage of SnO in SnO 2-x significantly enhances the hole transport capability of SnO 2-x due to the enlarged Sn-O-Sn angles that increases orbital overlapping between O and Sn atoms, thus providing strategies for the further tuning of the carrier transport properties of SnO 2-x by compositional and structural designs.

14 SOLAR ENERGY↗
DOE OSTI2022

Probing atomic physics at ultrahigh pressure using laser-driven implosions

Abstract Spectroscopic measurements of dense plasmas at billions of atmospheres provide tests to our fundamental understanding of how matter behaves at extreme conditions. Developing reliable atomic physics models at these conditions, benchmarked by experimental data, is crucial to an improved understanding of radiation transport in both stars and inertial fusion targets. However, detailed spectroscopic measurements at these conditions are rare, and traditional collisional-radiative equilibrium models, based on isolated-atom calculations and ad hoc continuum lowering models, have proved questionable at and beyond solid density. Here we report time-integrated and time-resolved x-ray spectroscopy measurements at several billion atmospheres using laser-driven implosions of Cu-doped targets. We use the imploding shell and its hot core at stagnation to probe the spectral changes of Cu-doped witness layer. These measurements indicate the necessity and viability of modeling dense plasmas with self-consistent methods like density-functional theory, which impact the accuracy of radiation transport simulations used to describe stellar evolution and the design of inertial fusion targets.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM SciDAC) (Technical Final Report)

Runaway electrons can severely damage the plasma facing components on ITER during a major disruption and pose a major risk for tokamak fusion. It has been recognized that an adequate disruption mitigation system (DMS) is essential for the safe operation of ITER. The United States is responsible for the design and implementation of the disruption mitigation system on ITER, and in July 2016 the Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM) was launched by DOE, in a joint Fusion Energy Sciences (FES) and Advanced Scientific Computing Research (ASCR) collaboration. SCREAM was a comprehensive theory and simulation SciDAC center that provided physics guidance in the avoidance and mitigation of runaway electrons, and in tandem with domestic and international experiments, helped establish the qualitative and quantitative bases for safe operational scenarios and viable mitigation techniques. The SCREAM center assembled a national team of experts in runaway electron physics, tokamak disruptions, magnetohydrodynamic (MHD) simulation, and advanced algorithms and computing. The team combined advanced simulation and analysis capability facilitated by direct participation of ASCR SciDAC institutes with theoretical models and code development by FES scientists to focus on the runaway risk for ITER and tokamaks in general. The research scope was focussed on integrated simulations of kinetic runaway electrons, including MHD and fluid models of impurity transport, within a research plan guided by theory. The specific research tasks were (1) establish the fundamental physics of runaway generation, saturation, and dynamical evolution in a tokamak; (2) examine the critical path toward runaway avoidance; and (3) investigate the viability and effectiveness of the leading candidate schemes for runaway mitigation. In all three areas, members of the team carried out scoping studies that established the readiness for rapid and critical advances, especially in the deployment and further development of large-to extreme-scale simulation tools. Our multi-pronged computational approach included (1) relativistic Fokker-Planck solvers with discretization in phase space, (2) self-consistent particle-in-cell techniques, (3) particle-based Monte-Carlo, and (4) MHD-particle hybrid simulations. Cross-check between these different methods provided an additional means for verification and further bolstered the fidelity of our physics prediction. Validation against experimental results brings confidence to the predictive capability for ITER and frequently leads to new ideas for understanding and mitigating the thermal quench driven runaway electron phenomenon.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Effects of Dead‐End Fractures on Non‐Fickian Transport in Three‐Dimensional Discrete Fracture Networks

Abstract Understanding mechanistic causes of non‐Fickian transport in fractured media is important for many hydrogeologic processes and subsurface applications. This study elucidates the effects of dead‐end fractures on non‐Fickian transport in three‐dimensional (3D) fracture networks. Although dead‐end fractures have been identified as low‐velocity regions that could delay solute transport, the direct relation between dead‐end fractures and non‐Fickian transport has been elusive. We systematically generate a large number of 3D discrete fracture networks with different fracture length distributions and fracture densities. We then identify dead‐end fractures using a novel graph‐based method. The effect of dead‐end fractures on solute residence time maximizes at the critical fracture density of the percolation threshold, leading to strong late‐time tailing. As fracture density increases beyond the percolation threshold, the network connectivity increases, and dead‐end fractures diminish. Consequently, the increase in network connectivity leads to a reduction in the degree of late‐time tailing. We also show that dead‐end fractures can inform about main transport paths, such as the mean tortuosity of particle trajectories. This study advances our mechanistic understanding of solute transport in 3D fracture networks.

58 GEOSCIENCES↗
DOE OSTI2024

Increase in the effective viscosity of polyethylene under extreme nanoconfinement

Understanding polymer transport in nanopores is crucial for optimizing heterogeneously catalyzed processes in polymer upcycling and fabricating high-performance nanocomposite films and membranes. Although confined polymer dynamics have been extensively studied, the behavior of polyethylene (PE)—the most widely used commodity polymer—in pores smaller than 20 nm remains largely unexplored. We investigate the effects of extreme nanoconfinement on PE transport using capillary rise infiltration in silica nanoparticle packings with average pore radii ranging from ~1 to ~9 nm. Using in situ ellipsometry and the Lucas–Washburn model, we discover a previously unknown inverse relationship between effective viscosity (η eff ) and average pore radius (R pore ). Additonally, we determine that PE transport under these extreme conditions is primarily governed by physical confinement, rather than pore surface chemistry. We refine an existing theory to provide a generalized formalism to describe the polymer transport dynamics over a wide range of pore radii (from 1 nm and larger). Our results offer valuable insights for optimizing catalyst supports in polymer upcycling and improving infiltration processes for nanocomposite fabrication.

36 MATERIALS SCIENCE↗