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DOE OSTI2021

Deep Learning Coordinate-Free Quantum Chemistry

Computing quantum chemical properties of small molecules and polymers can provide insights valuable to physicists, chemists and biologists when designing new materials, catalysts, biological probes and drugs. Deep learning can compute quantum chemical properties accurately in a fraction of the time required by commonly used methods such as density functional theory (DFT). However, many of these deep learning architectures require energy minimized molecular geometries as input, which is also computationally expensive, and decreasing the reproducibility and throughput of these methods. In this study, we demonstrate that accurate quantum chemical computations can be performed without optimized geometries by operating in the coordinate-free domain using deep learning on graph encodings. Furthermore, we also find that the choice of graph-encoding architecture substantially affects the performance of these methods. The Wave architecture outperforms graph convolution architectures, particularly on complex molecules. Furthermore, the structures of these graph encoding architectures provide an opportunity to probe an important, outstanding question in quantum mechanics: What types of quantum chemical properties can be represented by local-variable models? We find that Wave, a local-variable model, is more accurately calculates quantum chemical properties. Graph convolutional architectures require global variables, and are not as effective as as Wave. We anticipate that coordinate-free, deep-learning models of quantum chemistry will become valuable tools in chemistry and biology, enabling researchers to rapidly screen chemical databases or identify new molecules using automated, de-novo design algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Late Holocene Cliff Retreat in Del Mar, CA, Revealed From Shore Platform 10 Be Concentrations and Numerical Modeling

Rocky coast cliff retreat presents a hazard to coastal communities and infrastructure that is potentially amplified under rising sea level conditions, among other factors. Unfortunately, constraints on retreat rates are typically limited to those derived from imagery and maps spanning the last ~100 years. Here, we use a newly developed coupled model of shore platform profile evolution and cosmogenic radionuclide production that considers the influence of relative sea level (RSL) rise, weathering, material resistance, and wave height decay to model cliff retreat over millennial timescales and its potential drivers in Del Mar, California. We demonstrate the ability to use topographic and bathymetric measurements from a narrow shore platform along with a limited data set of nine cosmogenic 10Be concentrations extending ~125 m from the cliff base to obtain modeled cliff retreat rates that steadily range from 5.0 to 12.5 cm yr -1 over the last two millennia until 100 years before present. These rates are consistent with modern retreat rates of about 2–19 cm yr -1 here. RSL rise in Southern California remained relatively constant during the late Holocene, potentially explaining the relatively stable modeled cliff retreat rate over this time. We also explore the relative influence of weathering, material resistance, and wave erosion efficacy and find that both weathering and wave-driven erosion are necessary to replicate the measured data at this location, with the latter exerting a stronger control on model acceptance, suggesting that waves may provide a possible mechanism by which RSL rise may influence coastal cliff erosion in southern California.

58 GEOSCIENCES↗

DOE OSTI2025

A Large-Eddy Simulation Study in WRF on Wind over Broadband Waves of Different Directions and Spreading Widths

We use the Weather Research and Forecasting (WRF) Model coupled with moving waves to conduct large-eddy simulations (LESs) of wind over broadband waves with different propagating directions and spreading widths. Our results show that wind-opposing waves can double the form drag, and the wave propagating direction affects the mean wind velocity, velocity variances, and pressure stress. On the other hand, waves with wider spread tend to reduce the form drag in the streamwise direction. Results further indicate that the wave direction can impact the bulk drag coefficient by as much as 25%, while the wave directional spreading width can change it by 5%. Based on our wave-phase-resolved simulations, we demonstrate that the parameterization of sea surface roughness is significantly influenced by the direction of wave propagation relative to the wind, a factor that the commonly used Charnock relation does not account for.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Parameter-Varying Hydrodynamic Model of a Single Vane in a Variable-Geometry Oscillating Surge Wave Energy Converter

This paper presents a preliminary study on the parameter-varying hydrodynamic modeling of an individual vane of a variable-geometry oscillating surge wave energy converter (VGOSWEC). The WEC design incorporates controlled surfaces that can modify their orientation relative to the wave motion, reducing hydrodynamic pressure and related loads. This research focuses on characterizing the behavior of the oscillating WEC using a simplified model and three methods for achieving a continuous parameter-varying model: coarse hydrodynamic parameters, interpolation of hydrodynamic parameters, and a fitting function. The results of this study contribute to the understanding of parameter-varying hydrodynamic effects in variable geometry oscillating WECs. The findings provide insights into the potential for reducing structural loads and improving the overall performance of such devices. Further research and development in this area could lead to advancements in WEC technologies, enabling their integration into the competitive energy market.

analytical models↗

NASA NTRS1995

Topographic enhancement of tidal motion in the western Barents Sea

A high-resolution numerical lattice is used to study a topographically trapped motion around islands and shallow banks of the western Barents Sea caused both by the semidiurnal and diurnal tidal waves. Observations and model computations in the vicinity of Bear Island show well-developed trapped motion with distinctive tidal oscillatory motion. Numerical investigations demonstrate that one source of the trapped motion is tidal current rectification over shallow topgraphy. Tidal motion supports residual currents of the order of 8 cm/s around Bear Island and shallow Spitsbergenbanken. The structures of enhanced tidal currents for the semidiurnal components are generated in the shallow areas due to topographic amplification. In the diurnal band of oscillations the maximum current is associated with the shelf wave occurrence. Residual currents due to diurnal tides occur at both the shallow areas and the shelf slope in regions of maximum topographic gradients. Surface manifestation of the diurnal current enhancement is the local maximum of tidal amplitude at the shelf break of the order of 5 to 10 cm. Tidal current enhancement and tidally generated residual currents in the Bear Island and Spitsbergenabanken regions cause an increased generation of ice leads, ridges and, trapped motion of the ice floes.

Kowalik, Z.↗

NASA NTRS1983

Propagation of flexural and membrane waves with fluid loaded NASTRAN plate and shell elements

Modeling of flexural and membrane type waves existing in various submerged (or in vacuo) plate and/or shell finite element models that are excited with steady state type harmonic loadings proportioned to e(i omega t) is discussed. Only thin walled plates and shells are treated wherein rotary inertia and shear correction factors are not included. More specifically, the issue of determining the shell or plate mesh size needed to represent the spatial distribution of the plate or shell response is of prime importance towards successfully representing the solution to the problem at hand. To this end, a procedure is presented for establishing guide lines for determining the mesh size based on a simple test model that can be used for a variety of plate and shell configurations such as, cylindrical shells with water loading, cylindrical shells in vacuo, plates with water loading, and plates in vacuo. The procedure for doing these four cases is given, with specific numerical examples present only for the cylindrical shell case.

Kalinowski, A. J.↗

NASA NTRS2003

Inertio Gravity Waves in the Upper Mesosphere

In the polar region of the upper mesosphere, horizontal wind oscillations have been observed with periods around 10 hours (Hernandez et al., 1992). Such waves are generated in our Numerical Spectral Model (NSM) and appear to be inertio gravity waves (IGW). Like the planetary waves (PW) in the model, the IGWs are generated by instabilities that arise in the mean zonal circulation. In addition to stationary waves for m = 0, eastward and westward propagating waves for m = 1 to 4 appear above 70 km that grow in magnitude up to about 110 km, having periods between 9 and 11 hours. The m = 1 westward propagating IGWs have the largest amplitudes, which can reach at the poles 30 m/s. Like PWs, the IGWs are intermittent but reveal systematic seasonal variations, with the largest amplitudes occurring generally in winter and spring. The IGWs propagate upward with a vertical wavelength of about 20 km.

Mayr, H. G.↗

DOE OSTI2024

A hybrid finite volume method and smoothed particle hydrodynamics approach for efficient and accurate blast simulations

Modeling strong shock waves in fluids remains a persistent challenge in computational physics. Essential to research efforts in industry and defense, numerous methods have been devised to improve the accuracy and efficiency of shock simulations. A novel, hybrid Finite Volume Method (FVM)-Smoothed Particle Hydrodynamics (SPH) approach is capable of further improving efficiency and retaining accuracy by exploiting the favorable characteristics of each respective method. This hybrid approach is presented for shock capturing in compressible fluids. The Python framework Pyro2 is employed to simulate a coarse FVM mesh, while the Python framework PySPH is utilized to model the fluid in regions with high gradients through SPH particles. The performance of the hybrid FVM-SPH scheme, compared to the individual FVM and SPH methods, is assessed in 1 kt and 10 kt blast simulations. Our results indicate that the hybrid approach offers higher computational efficiency than SPH while preserving its accuracy and characteristics. The hybrid approach had a relative speedup of 11.3x and 22.3x over the FVM and SPH approaches for the 1 kt simulation and a relative speedup of 14.7x and 20.9x over the FVM and SPH approaches for the 10 kt simulation. The hybrid SPH algorithm enables future compressible fluid simulations with more extensive capabilities than grid-based methods alone, presenting potential applications in modeling fluid-structure interactions and solid deformation and fracturing in blast simulations.

Myers, Conner↗

NASA NTRS1997

Noise from Supersonic Coaxial Jets: Normal Velocity Profile - Part 2

Instability waves have been established as noise generators in supersonic jets. Recent analysis of these slowly diverging jets has shown that these instability waves radiate noise to the far field when the waves have components with phase velocities that are supersonic relative to the ambient speed of sound. This instability wave noise generation model has been applied to supersonic jets with a single shear layer and is now applied to supersonic coaxial jets with two initial shear layers. In this paper the case of coaxial jets with normal velocity profiles is considered, where the inner jet stream velocity is higher than the outer jet stream velocity. To provide mean flow profiles at all axial locations, a numerical scheme is used to calculate the mean flow properties. Calculations are made for the stability characteristics in the coaxial jet shear layers and the noise radiated from the instability waves for different operating conditions with the same total thrust, mass flow and exit area as a single reference jet. The effects of changes in the velocity ratio, the density ratio and the area ratio are each considered independently.

Dahl, M. D.↗

NASA NTRSDate not supplied

NASA’s Orion Crew Module Seakeeping Simulation and Test Comparisons in Ocean Wave Environments

The NASA Orion Crew Module (CM) post-landing seakeeping and uprighting capabilities are being evaluated across a variety of ocean wave conditions. This paper provides an overview of quarter-scale and full-scale test data and how it compares with the CM seakeeping dynamic simulation results evaluated using Wave Energy Convertor Simulator (WEC-Sim).This includes a discussion of the status of the dynamic modeling effort, correlation of model inputs with the wave field from the test, and a comparison of the results against the physical test data with emphasis on the full-scale results. Analysis in the frequency domain showed similar response characteristics between the model and the test and shows energy peaks corresponding to both the natural response and the forced response due to the wave environment. Time domain comparisons showed that the linear WEC-Sim model under predicted the amplitude of the pitch and roll motion of the test article, with improved matching for smaller, longer crested waves. An attempt was made to correlate the pitch/roll response to incident wave slope to account for a possible delay in the BTA’s response. The results did not show a strong relationship in the response characteristics to incident wave slope, but better correlation was seen by comparing responses in the frequency domain. Evaluation of the simulation’s ability to match test results aided in understanding the current fidelity of the CM model in WEC-Sim and identifying areas for model improvement

Abigail Lockard↗

NASA NTRS1988

Cluster analysis of multiple planetary flow regimes

A modified cluster analysis method developed for the classification of quasi-stationary events into a few planetary flow regimes and for the examination of transitions between these regimes is described. The method was applied first to a simple deterministic model and then to a 500-mbar data set for Northern Hemisphere (NH), for which cluster analysis was carried out in the subspace of the first seven empirical orthogonal functions (EOFs). Stationary clusters were found in the low-frequency band of more than 10 days, while transient clusters were found in the band-pass frequency window between 2.5 and 6 days. In the low-frequency band, three pairs of clusters determined EOFs 1, 2, and 3, respectively; they exhibited well-known regional features, such as blocking, the Pacific/North American pattern, and wave trains. Both model and low-pass data exhibited strong bimodality.

Mo, Kingtse↗

DOE OSTI2023

Neutrino transport in general relativistic neutron star merger simulations

Abstract Numerical simulations of neutron star–neutron star and neutron star–black hole binaries play an important role in our ability to model gravitational-wave and electromagnetic signals powered by these systems. These simulations have to take into account a wide range of physical processes including general relativity, magnetohydrodynamics, and neutrino radiation transport. The latter is particularly important in order to understand the properties of the matter ejected by many mergers, the optical/infrared signals powered by nuclear reactions in the ejecta, and the contribution of that ejecta to astrophysical nucleosynthesis. However, accurate evolutions of the neutrino transport equations that include all relevant physical processes remain beyond our current reach. In this review, I will discuss the current state of neutrino modeling in general relativistic simulations of neutron star mergers and of their post-merger remnants. I will focus on the three main types of algorithms used in simulations so far: leakage, moments, and Monte-Carlo scheme. I will review the advantages and limitations of each scheme, as well as the various neutrino–matter interactions that should be included in simulations. We will see that the quality of the treatment of neutrinos in merger simulations has greatly increased over the last decade, but also that many potentially important interactions remain difficult to take into account in simulations (pair annihilation, oscillations, inelastic scattering).

Foucart, Francois (ORCID:0000000346174738)↗

NASA NTRS2003

Simultaneous Ocean Wave Measurements by the JASON and TOPEX Satellites, With Buoy and Model Comparisons

The verification phase of the Jason-1 satellite altimeter mission presents a unique opportunity for comparing near-simultaneous, independent satellite measurements. We here examine simultaneous significant wave height measurements by the Jason-1 and Topex/Poseidon altimeters. These data are also compared with in-situ measurements from deep-ocean buoys and with predicted wave heights from the WaveWatch 111 operational model. The rms difference between Jason and Topex wave heights is 28 cm, and this can be lowered by half through improved outlier editing and filtering of high-frequency noise. Noise is slightly larger in the Jason dataset, exceeding Topex by about 7 cm rms at frequencies above 0.05 Hz, which is the frequency at which the coherence between Topex and Jason measurements drops to zero. Jason wave heights are more prone to outliers, especially during periods of moderate to high backscatter. Buoy comparisons confirm previous reports that Topex wave heights are roughly 5% smaller than buoy measurements for waves between 2 and 5m; Jason heights in general are 3% smaller than Topex. Spurious dips in the Topex density function for 3- and 6-meter waves, a problem that has existed since the beginning of the mission, can be solved by waveform retracking.

Ray, R. D.↗

DOE OSTI2020

The Magnitude and Waveform of Shock Waves Induced by X-ray Lasers in Water

The high energy densities deposited in materials by focused X-ray laser pulses generate shock waves which travel away from the irradiated region, and can generate complex wave patterns or induce phase changes. We determined the time-pressure histories of shocks induced by X-ray laser pulses in liquid water microdrops, by measuring the surface velocity of the microdrops from images recorded during the reflection of the shock at the surface. Measurements were made with ~30 µm diameter droplets using 10 keV X-rays, for X-ray pulse energies that deposited linear energy densities from 3.5 to 120 mJ/m; measurements were also made with ~60 µm diameter drops for a narrower energy range. At a distance of 15 µm from the X-ray beam, the peak shock pressures ranged from 44 to 472 MPa, and the corresponding time-pressure histories of the shocks had a fast quasi-exponential decay with positive pressure durations estimated to range from 2 to 5 ns. Knowledge of the amplitude and waveform of the shock waves enables accurate modeling of shock propagation and experiment designs that either maximize or minimize the effect of shocks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2022

Design of Hypervelocity Flow Generator (HFG) and Its Diagnostics

Ground facilities for hypersonic research are a key element for successful development of aerodynamically proven hypervelocity vehicles. Design concepts and diagnostics of a hypervelocity flow generator (HFG) were made as a test platform for hypersonic/hypervelocity spacecraft models at the NASA Langley Research Center. The HFG is a hypersonic flow field generator using optically heated gas which is blown into an 80 cu m vacuum chamber. The vacuum chamber is kept at a stable vacuum pressure with a combination of three large vacuum pumps, while the HFG is in the test mode. The HFG provides a relatively small test section with approximately a 20 cm window. This facility was designed to generate 2.45 km/sec of flow speed, and potentially generate a continuous flow with the nozzle and vacuum system. The window in test section provides a direct view of the shock wave around a model in order to measure temperature, pressure, and density profile within the shock layer. One of the key test goals under this project is to understand why the emission spectra from the standing shockwave plasma predicted by Lora-Loran codes are significantly different from the measured emission spectra from the Flight Investigation Reentry Environment (FIRE II) Flight. The correct estimate of the thermal loading on the leading edge of hypersonic vehicles greatly affects the aerodynamic design, the material selection for the vehicle, and the cooling requirement and can be obtained by the precise modeling of emission spectra from shockwave plasma. However, the estimation of thermal loading is not an easy task due to complex non-equilibrium radiative process within high temperature shock layers that still falls into a category of cold plasma. Direct flight experiments are the most desirable, but not a cost-effective approach. Analysis by computational fluid dynamics (CFD) offers many test flexibilities. However, the CFD codes must be fully tested and validated with experimental data before the codes are effectively used for practical design. Large discrepancies between experiments and codes appear in hypersonic/hypervelocity flow regimes at high altitudes of 60 km ~ 90 km. This HFG facility offers some important parameters for CFD code validation, such as collision cross-sections, relaxation times, reaction rate coefficients and transportation coefficients. The HFG test facility is based on the ejection flow of high temperature gas heated over to 3500 K through a nozzle. The tungsten gas chamber of the HFG is heated up to a desired temperature by a 60 kW optical power beam source. This system consists of an optical power source, a thermal chamber, an expansion nozzle, a test section, and an 80 cu m vacuum tank. 60 kW optical input power is obtained from the 150 kW Vortek arc lamp system (by Vortek Industries, Vancouver, Canada). This optical beam is focused to heat the gas chamber within which a flow media is heated. The maximum achievable temperature of the flow medium reached approximately 3500 K or even higher but is limited by the melting point of the chamber material used. The exhaust velocity through the nozzle was determined by the stagnation temperature and the molecular weight of the working medium at the test section. To provide design parameters, a NASA Chemical Equilibrium with Application (CEA) computer program is used for the simulation of aerothermal data. This CEA program can calculate chemical equilibrium and properties of complex mixtures using shock tube parameters. For nitrogen gas at 2666 K stagnation temperature, the maximum achievable velocity at the test section is approximately 2.45 km/sec which is within the range of the thermal velocity of 8000 K shock layer. Based on the calculation through the CEA program, the design parameters of a HFG were determined and implemented for the test section that includes an expansion nozzle. The installed test section of the experimental facility can sustain a condition of a re-entry vehicle from the Space at an altitude of 60-90 km. After installation of the HFG, the system was fully tested and its operational parameters were measured. An 80 cu m vacuum chamber of HFG was set at 1 torr level to keep a stable downstream condition. The pumping time to reach the minimum vacuum pressure (~ 1 torr) at the test chamber from atmospheric pressure was approximately an hour using Kinney (MBV-14000/MB -1600/KT-300) and Stokes (Model 1772 and 412) pumps. Such a setup condition allowed a continued stable operation of the HFG experiment with flowrates through 1-, 3-, or 5-mm diameters of nozzle throat. The flow characteristics of the HFG for various operating conditions were performed using a focused Schlieren method. At 0.8 torr chamber pressure, a barrel shock was observed at the test section. With a sphere obstacle of 12 mm diameter in the flow, a bow shock (~ 2-mm thickness) was observed by a focused Schlieren visualization method.

Hypervelocity flow↗

DOE OSTI2022

Verification and Validation of Model-Scale Turbine Performance and Control Strategies for the IEA Wind 15 MW Reference Wind Turbine

To enable the fast growth of the floating offshore wind industry, simulation models must be validated with experimental data. Floating wind model-scale experiments in wind–wave facilities have been performed over the last two decades with varying levels of fidelity and limitations. However, the turbine controls in these experiments have considered only limited control strategies and implementations. To allow for control co-design, this research focuses on implementing and experimentally validating more advanced turbine control actions and strategies in a wind–wave basin for a 1:70-scale model of the International Energy Agency’s wind 15 MW reference wind turbine. The control strategies analyzed include torque control, collective pitch control, and transition region control (setpoint smoothing). Our experimental and numerical results include the effects of varying rotor speeds, blade pitches, and wind environments on the turbine thrust and torque. Numerical models from three different software tools are presented and compared to the experimental results. Their ability to effectively represent the aero-dynamic response of the wind turbine to the control actions is successfully validated. Finally, turbine controller tuning parameters based on the derivatives of thrust and torque are derived to allow for improved offshore wind turbine dynamics and to validate the ability of modeling tools to model the dynamics of floating offshore wind turbines with control co-design.

17 WIND ENERGY↗

NASA NTRS1983

Psuedospectral calculation of shock turbulence interactions

A Chebyshev-Fourier discretization with shock fitting is used to solve the unsteady Euler equations. The method is applied to shock interactions with plane waves and with a simple model of homogeneous isotropic turbulence. The plane wave solutions are compared to linear theory.

Zang, T. A.↗

NASA NTRS1983

Pseudospectral calculation of shock turbulence interactions

Zang, T. A.↗