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DOE OSTI2014

Nonlinear physics of shear Alfvén waves

Shear Alfvén waves (SAW) play fundamental roles in thermonuclear plasmas of fusion interest, since they are readily excited by energetic particles in the MeV range as well as by the thermal plasma components. Thus, understanding fluctuation induced transport in burning plasmas requires understanding nonlinear SAW physics. There exist two possible routes to nonlinear SAW physics: (i) wave-wave interactions and the resultant spectral energy transfer; (ii) nonlinear wave-particle interactions of SAW instabilities with energetic particles. Within the first route, it is advantageous to understand and describe nonlinear processes in term of proximity of the system to the Alfvénic state, where wave-wave interactions are minimized due to the cancellation of Reynolds and Maxwell stresses. Here, various wave-wave nonlinear dynamics are elucidated in terms of how they break the Alfvénic state. In particular, we discuss the qualitative and quantitative modification of the SAW parametric decay process due to finite ion compressibility and finite ion Larmor radius. We also show that toroidal geometry plays a crucial role in the nonlinear excitation of zonal structures by Alfvén eigenmodes. Within the second route, the coherent nonlinear dynamics of structures in the energetic particle phase space, by which secular resonant particle transport can occur on meso- and macro-scales, must be addressed and understood. These 'nonlinear equilibria' or 'phase-space zonal structures' dynamically evolve on characteristic (fluctuation induced) turbulent transport time scales, which are generally of the same order of the nonlinear time scale of the underlying fluctuations. In this work, we introduce the general structure of nonlinear Schrödinger equations with complex integro-differential nonlinear terms, which govern these physical processes. To elucidate all these aspects, theoretical analyses are presented together with numerical simulation results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1997

Constrained Multipoint Aerodynamic Shape Optimization Using an Adjoint Formulation and Parallel Computers

An aerodynamic shape optimization method that treats the design of complex aircraft configurations subject to high fidelity computational fluid dynamics (CFD), geometric constraints and multiple design points is described. The design process will be greatly accelerated through the use of both control theory and distributed memory computer architectures. Control theory is employed to derive the adjoint differential equations whose solution allows for the evaluation of design gradient information at a fraction of the computational cost required by previous design methods. The resulting problem is implemented on parallel distributed memory architectures using a domain decomposition approach, an optimized communication schedule, and the MPI (Message Passing Interface) standard for portability and efficiency. The final result achieves very rapid aerodynamic design based on a higher order CFD method. In order to facilitate the integration of these high fidelity CFD approaches into future multi-disciplinary optimization (NW) applications, new methods must be developed which are capable of simultaneously addressing complex geometries, multiple objective functions, and geometric design constraints. In our earlier studies, we coupled the adjoint based design formulations with unconstrained optimization algorithms and showed that the approach was effective for the aerodynamic design of airfoils, wings, wing-bodies, and complex aircraft configurations. In many of the results presented in these earlier works, geometric constraints were satisfied either by a projection into feasible space or by posing the design space parameterization such that it automatically satisfied constraints. Furthermore, with the exception of reference 9 where the second author initially explored the use of multipoint design in conjunction with adjoint formulations, our earlier works have focused on single point design efforts. Here we demonstrate that the same methodology may be extended to treat complete configuration designs subject to multiple design points and geometric constraints. Examples are presented for both transonic and supersonic configurations ranging from wing alone designs to complex configuration designs involving wing, fuselage, nacelles and pylons.

Reuther, James↗

DOE OSTI2020

VALVE TIMING AND AREA PROFILE SELECTION FOR HYDRAULIC PUMPS AND MOTORS

A significant amount of research has been conducted to select valve timing and area profiles that create efficient and quiet hydraulic pumps and motors. Numerous active valve architectures have been modeled and optimized, but the rationale for the final solution is often unclear. The solution is usually highly dependent on the modeled valve geometry constraints and the duty cycle of the pump or motor for which the valve was optimized. This paper first presents an ideal valve area profile and what compromises are made to design for a working pressure and speed range. The ideal valve area profile is resolved using a piston-cylinder model with a pressure dependent bulk modulus and variable valve openings. The piston-cylinder is first modeled as a pump with passive (check) valves and a specified pressure drop across the valves to determine the ideal area profile. A generalization of the ideal timing is demonstrated for positive pressure differential and positive rotation direction, also known as the first quadrant. The effects on valve timing when varying pressure are shown for the first quadrant, but the trends can be extrapolated for all quadrants of operation. The ideal valve profile is implemented as fixed valve timing, meaning the valve area is only a function of the timing angle, in a pump-motor. The pump-motor is simulated in one rotation direction through a pressure range. Performance is high in pumping operation, but when the pressure differential is reversed, cylinder pressure spikes ensue. Two strategies to modify an ideal valve area profile are presented: timing grooves and a pressure shifted valve timing. Timing grooves reduce pressure spikes and cavitation in the cylinder but generally increase throttling losses. A pressure shifted valve timing has lower throttling energy losses, making it the favored solution.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Cartesian equivariant representations for learning and understanding molecular orbitals

Qualitative and quantitative orbital properties such as bonding/antibonding character, localization, and orbital energies are critical to how chemists understand reactivity, catalysis, and excited-state behavior. Despite this, representations of orbitals in deep learning models have been very underdeveloped relative to representations of molecular geometries and Hamiltonians. Here, we apply state-of-the-art equivariant deep learning architectures to the task of assigning global labels to orbitals, namely energies characterizations, given the molecular coefficients from Hartree–Fock or density functional theory. The architecture we have developed, the Cartesian Equivariant Orbital Network (CEONET), shows how molecular orbital coefficients are readily featurized as equivariant node features common to all graph-based machine-learned potentials. We find that CEONET performs well at predicting difficult quantitative labels such as the orbital energy and orbital entropy. Furthermore, we find that the CEONET representation provides an intuitive latent space for differentiating orbital character for the qualitative assignment of e.g. bonding or antibonding character. In addition to providing a useful representation for further integrating deep learning with electronic structure theory, we expect CEONET to be useful for automatizing and interpreting the results of advanced electronic structure methods such as complete active space self-consistent field theory. In particular, the ability of CEONET to infer multireference character via the orbital entropy paves the way toward the machine-learned selection of active spaces.

chemical reactions↗

DOE OSTI2024

AMReX v2024

The software framework, AMReX, supports the development of block-structured adaptive mesh refinement (AMR) algorithms for solving systems of partial differential equations. AMR reduces the computational cost and memory footprint compared to a uniform mesh while preserving the essential local descriptions of different physical processes in complex multiphysics algorithms. AMR uses a hierarchical representation of the solution at multiple levels of resolution where the solution on each level is defined on the union of data containers at that resolution. These data containers, which represent the solution over a logically rectangular subregion of the domain, can contain field data defined on a mesh, Lagrangian particles or combinations of both. In addition to these basic data types, AMReX supports a multilevel embedded boundary representation of complex geometry; linear solvers for cell-centered and nodal data; asynchronous I/O in a native format readable by ParaView, VisIt and yt; and interfaces to hypre and PETSc solvers. AMReX enables applications to run on distributed memory architectures with multicore CPUs and with GPU accelerators. AMReX uses a lightweight abstraction layer that effectively hides the details of the architecture from the application. The framework currently supports CUDA, HIP and SYCL for GPU acceleration and OpenMP for multi-core CPU architectures.

Almgren, Ann↗

DOE OSTI2016

A pencil beam dose calculation model for CyberKnife system

Purpose: CyberKnife system is initially equipped with fixed circular cones for stereotactic radiosurgery. Two dose calculation algorithms, Ray-Tracing and Monte Carlo, are available in the supplied treatment planning system. A multileaf collimator system was recently introduced in the latest generation of system, capable of arbitrarily shaped treatment field. The purpose of this study is to develop a model based dose calculation algorithm to better handle the lateral scatter in an irregularly shaped small field for the CyberKnife system. Methods: A pencil beam dose calculation algorithm widely used in linac based treatment planning system was modified. The kernel parameters and intensity profile were systematically determined by fitting to the commissioning data. The model was tuned using only a subset of measured data (4 out of 12 cones) and applied to all fixed circular cones for evaluation. The root mean square (RMS) of the difference between the measured and calculated tissue-phantom-ratios (TPRs) and off-center-ratio (OCR) was compared. Three cone size correction techniques were developed to better fit the OCRs at the penumbra region, which are further evaluated by the output factors (OFs). The pencil beam model was further validated against measurement data on the variable dodecagon-shaped Iris collimators and a half-beam blocked field. Comparison with Ray-Tracing and Monte Carlo methods was also performed on a lung SBRT case. Results: The RMS between the measured and calculated TPRs is 0.7% averaged for all cones, with the descending region at 0.5%. The RMSs of OCR at infield and outfield regions are both at 0.5%. The distance to agreement (DTA) at the OCR penumbra region is 0.2 mm. All three cone size correction models achieve the same improvement in OCR agreement, with the effective source shift model (SSM) preferred, due to their ability to predict more accurately the OF variations with the source to axis distance (SAD). In noncircular field validation, the pencil beam calculated results agreed well with the film measurement of both Iris collimators and the half-beam blocked field, fared much better than the Ray-Tracing calculation. Conclusions: The authors have developed a pencil beam dose calculation model for the CyberKnife system. The dose calculation accuracy is better than the standard linac based system because the model parameters were specifically tuned to the CyberKnife system and geometry correction factors. The model handles better the lateral scatter and has the potential to be used for the irregularly shaped fields. Comprehensive validations on MLC equipped system are necessary for its clinical implementation. It is reasonably fast enough to be used during plan optimization.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Continuous Particulate Filter State of Health Monitoring Using Radio Frequency Sensing

Reliable means for on-board detection of particulate filter failures or malfunctions are needed to meet diagnostics (OBD) requirements. Detecting these failures, which result in tailpipe particulate matter (PM) emissions exceeding the OBD limit, over all operating conditions is challenging. Current approaches employ differential pressure sensors and downstream PM sensors, in combination with particulate filter and engine-out soot models. These conventional monitors typically operate over narrowly-defined time windows and do not provide a direct measure of the filter’s state of health. In contrast, radio frequency (RF) sensors, which transmit a wireless signal through the filter substrate provide a direct means for interrogating the condition of the filter itself. Here, this study investigated the use of RF sensors for the continuous measurement of filter trapping efficiency, which was compared to downstream measurements with an AVL Microsoot Sensor, and a PM sampling probe simulating the geometry and installation configuration of a conventional PM sensor. The study included several particulate filter failure modes, both above and below the OBD threshold. Finally, the results confirmed the use of RF sensors to provide a direct and continuous measure of the particulate filter’s state of health over a range of typical in-use operating conditions, thereby significantly increasing the time window over which filter failures may be detected.

42 ENGINEERING↗

NASA NTRS1983

Destabilization of a 650 km chemical boundary layer and its bearing on the evolution of the continental crust

A mechanism for the production of a chemical change in the mantle, from primordial silicate compositions above the 650 km discontinuity to differentiated compositions below, is reviewed. Some consequences of this are the stabilization of two layer convection with a temperature contrast between the anhydrous mantle solidus and the geotherm which, at 650 km depth, is lower than any other location in the mantle. With thermal contributions from the concentration of the heat producing elements U, Th and K below the 650 km mantle boundary layer and the higher geotherms in the past, widespread or catastrophic melting may have taken place at this location. An episodic breach of this boundary layer by extensive heat and mass transport may have periodically destroyed any simple two-layer convection geometry in the mantle. Such episodic injections of mass and energy into the upper mantle from below may have been the mechanism responsible for episodes of enhanced surface tectonism and thermal activity which appear to be recorded in apparent polar wandering paths and radiometric ages of continental rocks.

Herzberg, C. T.↗

DOE OSTI2021

Fracture Network Localization Preceding Catastrophic Failure in Triaxial Compression Experiments on Rocks

We quantify the spatial distribution of fracture networks throughout six in situ X-ray tomography triaxial compression experiments on crystalline rocks at confining stresses of 5–35 MPa in order to quantify how fracture development controls the final macroscopic failure of the rock, a process analogous to those that control geohazards such as earthquakes and landslides. Tracking the proportion of the cumulative volume of fractures with volumes >90th percentile to the total fracture volume, ∑ v 90 / v t o t indicates that the fracture networks tend to increase in localization toward these largest fractures for up to 80% of the applied differential stress. The evolution of this metric also matches the evolution of the Gini coefficient, which measures the deviation of a population from uniformity. These results are consistent with observations of localizing low magnitude seismicity before large earthquakes in southern California. In both this analysis and the present work, phases of delocalization interrupt the general increase in localization preceding catastrophic failure, indicating that delocalization does not necessarily indicate a reduction of seismic hazard. However, the proportion of the maximum fracture volume to the total fracture volume does not increase monotonically. Experiments with higher confining stress tend to experience greater localization. To further quantify localization, we compare the geometry of the largest fractures, with volumes >90th percentile, to the best fit plane through these fractures immediately preceding failure. The r 2 scores and the mean distance of the fractures to the plane indicate greater localization in monzonite than in granite. The smaller mean mineral diameter and lower confining stress in the granite experiments may contribute to this result. Tracking these various metrics of localization reveals a close association between macroscopic yielding and the acceleration of fracture network localization. Near yielding, ∑ v 90 / v t o t and the Gini coefficient increase while the mean distance to the final failure plane decreases. Macroscopic yielding thus occurs when the rate of fracture network localization increases.

58 GEOSCIENCES↗

NASA NTRS1988

Nonconforming mortar element methods: Application to spectral discretizations

Spectral element methods are p-type weighted residual techniques for partial differential equations that combine the generality of finite element methods with the accuracy of spectral methods. Presented here is a new nonconforming discretization which greatly improves the flexibility of the spectral element approach as regards automatic mesh generation and non-propagating local mesh refinement. The method is based on the introduction of an auxiliary mortar trace space, and constitutes a new approach to discretization-driven domain decomposition characterized by a clean decoupling of the local, structure-preserving residual evaluations and the transmission of boundary and continuity conditions. The flexibility of the mortar method is illustrated by several nonconforming adaptive Navier-Stokes calculations in complex geometry.

Maday, Yvon↗

NASA NTRS2018

Simulation of Charge Collection to Spacecraft Surfaces: Freja Satellite

As spacecraft travel through plasma, spacecraft surfaces become charged by the collection of charged particles. This process is referred to as Surface Charging. These charges can be detrimental to the vehicle's electronic subsystems as they present a threat of electrostatic discharge (ESD) to onboard circuitry. The process of Surface Charging is complex and is affected by many elements. The charging of each surface is unique. The potential of an individual surface is dependent upon many variables including but not limited to the surface's geometry, material and its location. Each surface also has unique interactions with the surrounding plasma. Other factors that play large roles in the charging process is the density and temperature of plasma ions and electrons. Using Nascap-2k, a model of the Freja satellite has been constructed, and its auroral plasma environment has been imitated to simulate surface charging characteristics. The charging process of the Freja satellite has been modeled iteratively with incremental changes in both the Maxwellian electron temperature (eV) as well as the Gaussian electron energy (eV). This study provides an analysis of the sensitivity between spacecraft surface charging and these two primary variables of electron differential flux.

Wolfley, Olivia H.↗

NASA NTRS2018

Simulation of Charge Collection to Spacecraft Surfaces: Freja Satellite

As spacecraft travel through space plasma, spacecraft surfaces become charged by the collection of charged particles. This process is referred to as Surface Charging. These charges can be detrimental to the vehicle's electronic subsystems as they present a threat of electrostatic discharge (ESD) to onboard circuitry. The process of Surface Charging is complex and is affected by many elements. The charging of each surface is unique. The potential of an individual surface is dependent upon many variables including but not limited to the surface's geometry, material and its location. Each surface also has unique interactions with the surrounding plasma. Other factors that play large roles in the charging process is the density and temperature of plasma ions and electrons. Using Nascap-2k, a model of the Freja satellite has been constructed, and its auroral plasma environment has been imitated to simulate surface charging characteristics. The charging process of the Freja satellite has been modeled iteratively with incremental changes in both the Maxwellian electron temperature (eV) as well as the Gaussian electron energy (eV). This study provides an analysis of the sensitivity between spacecraft surface charging and these two primary variables of electron differential flux.

Wolfley, Olivia Hope↗

NASA NTRS1988

Numerical simulation of axisymmetric turbulent flow in combustors and diffusors

A method for predicting turbulent flow in combustors and diffusers is developed. The Navier-Stokes equations, incorporating a turbulence kappa-epsilon model equation, were solved in a nonorthogonal curvilinear coordinate system. The solution applied the finite volume method to discretize the differential equations and utilized the SIMPLE algorithm iteratively to solve the differenced equations. A zonal grid method, wherein the flow field was divided into several subsections, was developed. This approach permitted different computational schemes to be used in the various zones. In addition, grid generation was made a more simple task. However, treatment of the zonal boundaries required special handling. Boundary overlap and interpolating techniques were used and an adjustment of the flow variables was required to assure conservation of mass, momentum and energy fluxes. The numerical accuracy was assessed using different finite differencing methods, i.e., hybrid, quadratic upwind and skew upwind, to represent the convection terms. Flows in different geometries of combustors and diffusers were simulated and results compared with experimental data and good agreement was obtained.

Yung, Chain Nan↗

DOE OSTI2017

Ultrafast Time-Resolved Studies on Fluorescein for Recognition Strands Architecture in Amyloid Fibrils

Protein aggregation is associated with numerous devastating diseases such as Alzheimer’s, Parkinson’s, and prion diseases. Development of therapeutics would benefit from knowledge of the structural organization of protein molecules in these amyloid aggregates, particularly in their aqueous biological milieu. However, detailed structural studies to date have been mainly on the solid state and have required large quantities of purified aggregate. Moreover, these conventional methods require the aggregated assembly to remain structurally stable over days or weeks required to perform the experiment, whereas the pathologically relevant species of in vivo aggregates may be shorter lived. Here, we show the organization of protein chains in dissolved amyloid aggregates can be readily determined spectroscopically using minute quantities of fluorescein-labeled protein segments in a matter of minutes. Specifically, we investigated the possibility of using the ultrafast dynamics of fluorescein to distinguish among three categories of β-sheet geometry: (1) antiparallel in-register, (2) parallel in-register, or (3) antiparallel out-of-register. Fluorescein, the most commonly used staining dye in biology and medicine, was covalently attached to the N-termini of peptide sequences selected from a library of known amyloid crystal structures. We investigated the aggregates in solution using steady-state and time-resolved absorption and fluorescence spectroscopy. We found that the dynamics of fluorescein relaxation from the excited state revealed amyloid structure-specific information. Particularly, the nonfluorescent cation form of fluorescein showed remarkable sensitivity to local environments created during aggregation. We demonstrate that time-resolved absorption is capable of differentiating strand organization in β-sheet aggregates when strong intermolecular coupling between chromophores occurs. Here, this approach can be useful in optical recognition of specific fibril architectures of amyloid aggregates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Radiation-driven outflows from and radiative support in dusty tori of active galactic nuclei

Substantial evidence points to dusty, geometrically thick tori obscuring the central engines of active galactic nuclei (AGNs), but so far no mechanism satisfactorily explains why cool dust in the torus remains in a puffy geometry. Near-Eddington infrared (IR) and ultraviolet (UV) luminosities coupled with high dust opacities at these frequencies suggest that radiation pressure on dust can play a significant role in shaping the torus. To explore the possible effects of radiation pressure, we perform three-dimensional radiative hydrodynamics simulations of an initially smooth torus. Our code solves the hydrodynamics equations, the time-dependent multi–angle group IR radiative transfer (RT) equation, and the time-independent UV RT equation. We find a highly dynamic situation. IR radiation is anisotropic, leaving primarily through the central hole. The torus inner surface exhibits a break in axisymmetry under the influence of radiation and differential rotation; clumping follows. In addition, UV radiation pressure on dust launches a strong wind along the inner surface; when scaled to realistic AGN parameters, this outflow travels at ∼5000 (M/10{sup 7}M{sub ⊙}){sup 1/4} [L{sub UV}/(0.1L{sub E})]{sup 1/4} km s{sup −1} and carries ∼0.1 (M/10{sup 7}M{sub ⊙}){sup 3/4} [L{sub UV}/(0.1L{sub E})]{sup 3/4} M {sub ⊙} yr{sup −1}, where M, L{sub UV}, and L{sub E} are the mass, UV luminosity, and Eddington luminosity of the central object respectively.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRSDate not supplied

Separation and Transition on the ROTEX-T Cone-Flare

As part of NATO STO AVT-346 “Predicting Hypersonic Boundary-Layer Transition on Complex Geometries,” coordinated experimental and computational studies were conducted on the ROTEX-T, a cone-flare geometry used in a successful flight-test experiment. At the as-flown conditions, a separation bubble existed at the compression corner. Separation, reattachment, and the multifaceted linear instability paths leading this bubble to transition to turbulence are challenging to predict, but have significant impact on surface pressure and heat flux. High-resolution background-oriented schlieren and infrared thermography measurements were made in the AFOSR–Notre Dame Large Mach-6 Quiet Tunnel at freestream unit Reynolds numbers from 5.8×10(exp 6) to 12.2×10(exp 6) m-1and nominally zero angle of attack. High-speed self-aligned focusing schlieren, infrared thermography, and focused laser differential interferometry measurements were made in the AFRL Mach-6 Ludwieg Tube from 2.2×10(exp 6) to 24.7×10(exp 6) m-1and nominally zero degrees angle of attack. The surface heat-flux and Stanton number distributions were computed. Separation and reattachment locations, as well as the flow state at each, were determined from the combination of surface and off-wall measurements. The convective and global boundary-layer instabilities of the axisymmetric laminar flow at the experimental conditions were investigated computationally. Amplification of Mack’s first and second modes were observed to have logarithmic amplification factors between 5 to 7.5 at the separation location, depending on conditions. The flow was found to be globally unstable to stationary three-dimensional disturbances concentrated in the reattachment region. Previous analysis of the ROTEX-T flight data had not assessed reattachment location or the flow state upon reattachment. Thanks to the insights gained from the coordinated, on- and off-wall ground-test measurements, these evaluations have now been made. The separation location indicated by laminar simulations is consistently numerically predicted to be upstream of the experimentally observed location for a transitional separation bubble. The cause of this difference is understood to lie in the steady-state and axisymmetric assumptions made by both solvers employed to compute the basic states analyzed, as flow topology considerations assert that unsteady two-dimensional or axisymmetric separation bubbles are structurally unstable and will become three-dimensional. Computed laminar heating rates prior to separation agreed well with experiment; transitional heating rates after reattachment were between laminar and turbulent computations.

CFD Validation↗

NASA NTRSDate not supplied

Separation and Transition on the ROTEX-T Cone-Flare

CFD Validation↗

DOE OSTI2018

Huygens triviality of the time-independent Schrödinger equation. Applications to atomic and high energy physics

Huygens triviality – a concept invented by Jacques Hadamard – describes an equivalence class connecting those 2nd order partial differential equations which are transformable into the wave equation. In this work it is demonstrated, that the Schrödinger equation with the time-independent Hamiltonian belongs to such an equivalence class. The wave equation is the equation for which Huygens’ principle (HP) holds. The HP was a subject of confusion in both physics and mathematics literature for a long time. Not surprisingly, the role of this principle was obscured from the beginnings of quantum mechanics causing some theoretical and experimental misunderstandings. The purpose of this work is to bring the full clarity into this topic. By doing so, we obtained a large amount of new results related to uses of Lie sphere geometry, of twistors, of Dupin cyclides, of null electromagnetic fields, of AdS-CFT correspondence, of Penrose limits, of geometric algebra, etc. in physical problems ranging from the atomic to high energy physics and cosmology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗