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DOE OSTI2025

Advancing material modeling in hydrocodes using a concurrent finite-element and molecular dynamics multiscale framework

We present a multiscale simulation framework that couples the finite-element method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of incorporating detailed microscale physics not easily represented with coarse-grained models. Coupling consistency with the continuum code is ensured through the use of lifting and restriction operators, in line with heterogeneous multiscale methods. The concurrent continuum-atomistic framework is validated through comparison with experimental results and conventional EOS models, and demonstrated in a shock-driven hydrodynamic flow simulation under extreme conditions. We further evaluate the framework's usability by comparing it to state-of-the-art EOS models of deuterium. A computational performance study reveals that the atomistic EOS evaluation is a feasible alternative to conventional approaches, and demonstrates a weak scaling of 99% efficiency. These results highlight the framework's potential for large-scale multiscale modeling across a broad range of materials and conditions.

Computer science↗

DOE OSTI2023

Improving Subsurface Stress Characterization for Carbon Dioxide Storage Projects by Incorporating Machine Learning Techniques

The overall objective of this project is to develop a framework for reliable characterization and prediction of the state of stress in the overburden and underburden (including the basement) in CO 2 storage reservoirs using machine learning and integrated geomechanics and geophysical methods. Specifically, we propose to develop workflow encompassing of technologies and/or methods to predict stress and pressure changes due to CO 2 injection in an active tertiary recovery site and their impacts on subtle fault activation, fractures and occurrence of microseismic events and compare responses to field observations. In this project, we anticipate using dataset from the Farnsworth field Unit (FWU) which is operated by Purdure Petroleum. A novel elastic-waveform VSP inversion technique will be used to estimate high-resolution spatial and temporal changes of elastic moduli in CO 2 storage reservoirs, which will be combined with velocity-stress relationship derived from laboratory tests to obtain subsurface pressure and stress. Clustered microseismic data will be jointly inverted for improved focal mechanisms. Least-squares reverse-time migration of microseismic waveform data will be performed to directly image fracture/fault zones. Additionally, a deep neural network machine learning technique with convolutional and recurrent layers will be used for learning the spectro-temporal structures in microseismic waveforms. The results of this geotechnical data analysis will be integrated to develop a high-resolution 3D mechanical earth model extending from the overburden sealing formations to the underburden including the basement. Mechanical properties will be derived through integration of mechanical logs, tests, available results from chemo-mechanical laboratory tests, and elastic inversion of seismic data using a combination of Bayesian and stochastic methods as well as machine learning technique. Failure features (faults/fractures) will be represented and/or modeled based on seismic and core data analysis. A transient hydrodynamic-geomechanical model will be developed through coupling with the calibrated FWU reservoir simulation model. The full physics coupled model will be used to train a reduced order proxy model using machine learning algorithm for estimating stress which will then be used with appropriate constitutive relationships and forward seismological models to simulate pressure changes and induced microseismicity. An advanced optimization framework will be developed to perform a history match to minimize error between field observations and simulated. The history matched proxy model will be verified against the full-physics equivalent. The field observations that will be used in the coupled model calibration process include pressure/stress inverted from VSP, moment magnitude from microseismic analysis, real time downhole pressure measurements, production and injection data. Parameter sensitivity and uncertainty analysis will be performed to characterize the impact of model parameter uncertainty on stress estimates. The proposed project will have significant impact on future field implementation of the proposed technology. Because the project field site is an ongoing CO 2 EOR development, the value of the new technology will be demonstrated in an operational context and evaluated as a viable risk mitigation strategy. Cost/benefit will be evaluated together with the various commercial incentives for CO 2 sequestration available to oil and gas operators. The extensive available dataset and ongoing data acquisition under the SWP Phase III work plan provides flexibility for investigation of multiple approaches and reduces technical risk.

58 GEOSCIENCES↗

NASA NTRS1985

Hydrodynamic stability problem formulated by numerical solutions of the Navier-Stokes equations

The problem of hydrodynamic stability and the transition from laminar to turbulent flows are reformulated by seeking numerical solutions of the full, unapproximated Navier-Stokes equations. This method differs significantly from the well known Orr-Sommerfeld equation approach. The oncoming laminar flow is disturbed by forced, time dependent perturbations. The magnitudes of these perturbations are arbitrary. Then, the ensuing spatial and temporal development of the imposed perturbations on the basic flow is calculated by direct numerical solutions of the time dependent Navier-Stokes equations. One of the main advantages of this method is its ability to simulate nonlinear processes. As a specific application of this technique to SSME (Space Shuttle Main Engine) flow configurations, computer programs have been written for the two dimensional flow over a backward facing step. This numerical code will be tested for operational use as part of a continued research collaboration effort with the NASA/MSFC counterparts.

Hyun, J. M.↗

NASA NTRS2004

Underexpanded Screeching Jets From Circular, Rectangular, and Elliptic Nozzles

The screech frequency and amplitude, the shock spacing, the hydrodynamic-acoustic standing wave spacing, and the convective velocity of large organized structures are measured in the nominal Mach number range of 1.1 less than or = Mj less that or = l0.9 for supersonic, underexpanded jets exhausting from a circular, a rectangular and an elliptic nozzle. This provides a carefully measured data set useful in comparing the importance of various physical parameters in the screech generation process. The hydrodynamic-acoustic standing wave is formed between the potential pressure field of large turbulent structures and the acoustic pressure field of the screech sound. It has been demonstrated earlier that in the currently available screech frequency prediction models replacement of the shock spacing by the standing wave spacing provides an exact expression. In view of this newly found evidence, a comparison is made between the average standing wavelength and the average shock spacing. It is found that there exists a small, yet important, difference, which is dependent on the azimuthal screech mode. For example, in the flapping modes of circular, rectangular, and elliptic jets, the standing wavelength is slightly longer than the shock spacing, while for the helical screech mode in a circular jet the opposite is true. This difference accounts for the departure of the existing models from predicting the exact screech frequency. Another important parameter, necessary in screech prediction, is the convective velocity of the large organized structures. It is demonstrated that the presence of the hydrodynamic-acoustic standing wave, even inside the jet shear layer, becomes a significant source of error in the convective velocity data obtained using the conventional methods. However, a new relationship, using the standing wavelength and screech frequency is shown to provide more accurate results.

Panda, J.↗

DOE OSTI2024

Sensitivity of Simulations of Double-detonation Type Ia Supernovae to Integration Methodology

Abstract We study the coupling of hydrodynamics and reactions in simulations of the double-detonation model for Type Ia supernovae. When assessing the convergence of simulations, the focus is usually on spatial resolution; however, the method of coupling the physics together as well as the tolerances used in integrating a reaction network also play an important role. In this paper, we explore how the choices made in both coupling and integrating the reaction portion of a simulation (operator/Strang splitting versus the simplified spectral deferred corrections method we introduced previously) influences the accuracy, efficiency, and nucleosynthesis of simulations of double detonations. We find no need to limit reaction rates or reduce the simulation time step to the reaction timescale. The entire simulation methodology used here is GPU-accelerated and made freely available as part of the Castro simulation code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1955

Approximate hydrodynamic design of a finite span hydrofoil

Previous work on the motion of various bodies under the surface of a heavy fluid is discussed. The solution of the motion of a flat plate by Keldysh and Lavrentiev is applied to the motion of a hydrofoil, making possible the presentation of charts for determining the lift and resistance of an infinite span hydrofoil operating in a heavy frictionless fluid having infinite depth below the free water surface. Consideration is given to the effects of viscosity and a method is suggested to correct for the finite span. The effect of the water surface on the downwash behind the foil is also discussed. A comparison of theoretical results obtained from this work with experimental data indicates that a basis for the approximate hydrodynamic design of a finite span hydrofoil has been achieved.

HYDRODYNAMICS↗

DOE OSTI2023

The Role of Atmospheric Rivers on Groundwater: Lessons Learned From an Extreme Wet Year

Abstract In the coastal regions of the western United States, atmospheric rivers (ARs) are associated with the largest precipitation generating storms and contribute up to half of annual precipitation, but the impact of ARs on the integrated hydrologic cycle, specifically on groundwater storage and hydrodynamics, is largely unknown. To better explore the hydrologic behavior of AR versus non‐AR event precipitation, we present a novel combination of two water tracking methods (one in the atmosphere and one in the subsurface) to explicitly track the full lifecycle of water parcels generated by ARs. Simulations of northern California's Cosumnes River watershed during the record wet 2017 water year are performed via the coupling of a high‐resolution regional climate model and a land surface‐groundwater model accounting for lateral groundwater flow. Despite ARs contributing more precipitation than non‐AR storms, we find less AR water is preferentially stored in aquifers by year end. Fractionally, ARs result in 300% less snow derived groundwater‐recharged compared to non‐AR precipitation. Rain‐on‐snow (RoS) plays an important role in AR‐driven discharge, where over 50% of total discharge from ARs snow is from RoS events. Finally, despite record‐breaking annual precipitation, simulated groundwater depletion occurs by year end due to estimates of groundwater pumping activities. The results from these simulations serve as a partial analogue of future hydrologic conditions where ARs are expected to intensify and provide a greater fraction of annual precipitation due to climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Time-dependent density-functional-theory calculations of the nonlocal electron stopping range for inertial confinement fusion applications

Nonlocal electron transport is important for understanding laser-target coupling for laser-direct-drive (LDD) inertial confinement fusion (ICF) simulations. Current models for the nonlocal electron mean free path in radiation-hydrodynamic codes are based on plasma-physics models developed decades ago; improvements are needed to accurately predict the electron conduction in LDD simulations of ICF target implosions. Here we utilized time-dependent density functional theory (TD-DFT) to calculate the electron stopping power (SP) in the so-called conduction-zone plasmas of polystyrene in a wide range of densities and temperatures relevant to LDD. Compared with the modified Lee-More model, the TD-DFT calculations indicated a lower SP and a higher stopping range for nonlocal electrons. We fit these electron SP calculations to obtain a global analytical model for the electron stopping range as a function of plasma conditions and the nonlocal electron kinetic energy. This model was implemented in the one-dimensional radiation-hydrodynamic code LILAC to perform simulations of LDD ICF implosions, which are further compared with simulations by the standard modified Lee-More model. In conclusion, results from these integrated simulations are discussed in terms of the implications of this TD-DFT-based mean-free-path model to ICF simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1975

Computation of turbulent flows

Substantial advances made over the past decade in the prediction of turbulent flows are discussed. There was extensive work in the development of turbulence models, particularly for use in boundary layer calculations. Basic aspects of several important methods based on partial differential equations for the mean velocity field and turbulence quantities, including the relationship between the methods and suggestions for future development were reviewed. Work on three-dimensional time-dependent large eddy simulations is discussed. The emphasis is on the hydrodynamics of incompressible flows, but sources for consideration of heat transfer and compressibility are mentioned.

Reynolds, W. C.↗

NASA NTRS2011

A Fully Nonlinear, Dynamically Consistent Numerical Model for Solid-Body Ship Motion. I. Ship Motion with Fixed Heading

In this paper, we describe the details of our numerical model for simulating ship solidbody motion in a given environment. In this model, the fully nonlinear dynamical equations governing the time-varying solid-body ship motion under the forces arising from ship wave interactions are solved with given initial conditions. The net force and moment (torque) on the ship body are directly calculated via integration of the hydrodynamic pressure over the wetted surface and the buoyancy effect from the underwater volume of the actual ship hull with a hybrid finite-difference/finite-element method. Neither empirical nor free parametrization is introduced in this model, i.e. no a priori experimental data are needed for modelling. This model is benchmarked with many experiments of various ship hulls for heave, roll and pitch motion. In addition to the benchmark cases, numerical experiments are also carried out for strongly nonlinear ship motion with a fixed heading. These new cases demonstrate clearly the importance of nonlinearities in ship motion modelling.

Lin, Ray-Quing↗

NASA NTRS2014

Trigger of Standard and Blowout Solar Jets: I. Parametric Studies of the Magnetic Field Geometry

Context. Jets are dynamic, impulsive, well collimated plasma events developing at many different scales and in differentlayers of the solar atmosphere.Aims. Jets are believed to be induced by magnetic reconnection a process central to many astrophysical phenomena.Studying their dynamics can help us to better understand the processes acting in larger eruptive events (e.g. flares andcoronal mass ejection) as well as mass, magnetic helicity and energy transfer at all scale in the solar atmosphere. Therelative simplicity of their magnetic geometry and topology, compared with larger solar active events, makes jets idealcandidate for studying the fundamental role of reconnection in energetic events. Methods. In this study, using our state-of-the-art numerical solver ARMS, we present several parametric studies of anumerical three-dimensional magneto-hydrodynamic model of solar jet-like events. We study the impact of the magneticfield inclination and photospheric field distribution on the generation and properties of two types of observed solar jets:the so-called standard and blowout jets.Results. The present parametric studies validate our model of jets for different geometric properties of the magneticconfiguration. On one hand, a blowout jets is eventually always trigger for the range of parameters that we tested. The3D magnetic null-point configuration is a very robust structure for the energy storage and impulsive release characteristicof blowout jets. On the other hand, the existence of the standard jet depends on the magnetic geometry. We show thatthe reconnection occurring during the standard jet phase influences the properties of the trigger of the blowout jet.Conclusions. Our results allow us to better understand the energization, triggering and driving processes of standardand blowout jets. Our model allows us to predict the impulsiveness and energetics of jets in terms of the surroundingmagnetic field configuration. Finally we discuss the interpretation of standard jets and blowout jets and the physicalfactors that determine which type of jets will occur.

Pariat, E.↗

DOE OSTI2025

Efficiently resolving the terrestrial-aquatic interface in E3SM with sub-grid methods to improve coastal simulations (Final Technical Report)

The broad goal of this project was to extend the capabilities of MPAS‐Ocean, the ocean component of DOE’s Energy Exascale Earth System Model (E3SM), to better resolve the hydrodynamics of the terrestrial‐aquatic interface without significantly increasing computing resource requirements. Specifically, our goal was to better resolve the small-scale features across the terrestrial‐aquatic interface which includes the low lying coastal floodplain and a dendritic network of hydraulically efficient channels connected to estuarine systems and back bays, barrier islands and high energy inlets. The processes driving flow across the terrestrial‐aquatic interface include upland and floodplain hydrology, tides, wind and atmospheric pressure (including coastally generated storm surge across continental shelves and within estuaries and bays), wind waves and water temperature and salinity gradients.

58 GEOSCIENCES↗

DOE OSTI2021

Bottomonium suppression in an open quantum system using the quantum trajectories method

We solve the Lindblad equation describing the Brownian motion of a Coulombic heavy quark-antiquark pair in a strongly coupled quark-gluon plasma using the highly efficient Monte Carlo wave-function method. The Lindblad equation has been derived in the framework of pNRQCD and fully accounts for the quantum and non-Abelian nature of the system. The hydrodynamics of the plasma is realistically implemented through a 3+1D dissipative hydrodynamics code. We compute the bottomonium nuclear modification factor and compare with the most recent LHC data. The computation does not rely on any free parameter, as it depends on two transport coefficients that have been evaluated independently in lattice QCD. Our final results, which include late-time feed down of excited states, agree well with the available data from LHC 5.02 TeV PbPb collisions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

X-ray heating and electron temperature of laboratory photoionized plasmas

We discuss experimental and modeling results for the x-ray heating and temperature of laboratory photoionized plasmas. A method is used to extract electron temperature based on the analysis of transmission spectroscopy data that is independent of atomic kinetics modeling. Boltzmann kinetic and radiation-hydrodynamics simulations emphasized the critical interplay between atomic physics and heating in photoionized plasmas. They also demonstrated the dramatic impact of photoexcitation on excited state populations, line emissivity, and radiation cooling. Temperature calculations performed with astrophysical codes significantly overestimated the measurement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1974

Finite element solution algorithm for incompressible fluid dynamics

A finite element solution algorithm is established for the two-dimensional Navier-Stokes equations governing the transient motion of a viscous incompressible fluid, i.e., hydrodynamics. Dependent variable transformation renders the differential equation description uniformly elliptic. The finite element algorithm is established using the Galerkin criterion on a local basis within the Method of Weighted Residuals. It is unconstrained with respect to system linearity, computational mesh uniformity or solution domain closure regularity. The finite element matrices are established using a linear 'natural coordinate function' description. Computational solutions using the COMOC computer program illustrate the various features of the algorithm including recirculating flows.

Baker, A. J.↗

NASA NTRS1980

Theoretical interpretation of Traveling Interplanetary Phenomena and their solar origins

A review is made of recent theoretical studies on Traveling Interplanetary Phenomena (TIP) and their possible solar origins in the context of mathematical methods and physical processes. Flare-generated interplanetary shocks are used as examples to illustrate the following set of contrasting approaches to the phenomena: analytical vs numerical, hydrodynamic vs magnetohydrodynamic, dissipative vs non-dissipative, continuum/macroscopic vs kinetic/microscopic. It is suggested in conclusion that future research should emphasize continuum/macroscopic physical processes together with the kinetic approach to deepen understanding of microscopic interactions.

Wu, S. T.↗

NASA NTRS1997

Airborne Microwave Radiometry on a Semi-Arid Area During HAPEX-Sahel

Airborne microwave radiometric measurements in the framework of the HAPEX-Sahel Experiment were performed by the Push Broom Microwave Radiometer (PBMR) and the PORTOS radiometer. The flights of both radiometers produced an original set of data covering the 1.4-90 GHz range of frequency. The East and West Central Super Sites were the areas most intensively observed by the microwave radiometers. Over those sites, several brightness temperature (TB) maps are available at seven dates distributed over a 1 month period in the middle of the rainy season. A comparison of the two radiometers demonstrates their radiometric quality and the precision of the localization of the microwave observations. At 1.4 GHz, the vegetation had very little effect on the soil microwave emission. Maps of soil moisture were developed using a single linear relationship between TB and the surface soil moisture. There is an important spatial heterogeneity in the soil moisture distribution, which is explained by both the soil moisture hydrodynamic properties and the localization of the precipitation fields. At 5.05 GHz, the vegetation must be accounted for to infer soil moisture from the microwave observations. A method based on a simple radiative transfer model and on microwave data has shown encouraging results.

Chanzy, A↗

NASA NTRS2015

Hazard Assessment from Storm Tides and Rainfall on a Tidal River Estuary

Here, we report on methods and results for a model-based flood hazard assessment we have conducted for the Hudson River from New York City to Troy/Albany at the head of tide. Our recent work showed that neglecting freshwater flows leads to underestimation of peak water levels at up-river sites and neglecting stratification (typical with two-dimensional modeling) leads to underestimation all along the Hudson. As a result, we use a three-dimensional hydrodynamic model and merge streamflows and storm tides from tropical and extratropical cyclones (TCs, ETCs), as well as wet extratropical cyclone (WETC) floods (e.g. freshets, rain-on-snow events). We validate the modeled flood levels and quantify error with comparisons to 76 historical events. A Bayesian statistical method is developed for tropical cyclone streamflows using historical data and consisting in the evaluation of (1) the peak discharge and its pdf as a function of TC characteristics, and (2) the temporal trend of the hydrograph as a function of temporal evolution of the cyclone track, its intensity and the response characteristics of the specific basin. A k-nearest-neighbors method is employed to determine the hydrograph shape. Out of sample validation tests demonstrate the effectiveness of the method. Thus, the combined effects of storm surge and runoff produced by tropical cyclones hitting the New York area can be included in flood hazard assessment. Results for the upper Hudson (Albany) suggest a dominance of WETCs, for the lower Hudson (at New York Harbor) a case where ETCs are dominant for shorter return periods and TCs are more important for longer return periods (over 150 years), and for the middle-Hudson (Poughkeepsie) a mix of all three flood events types is important. However, a possible low-bias for TC flood levels is inferred from a lower importance in the assessment results, versus historical event top-20 lists, and this will be further evaluated as these preliminary methods and results are finalized. Future funded work will quantify the influences of sea level rise and flood adaptation plans (e.g. surge barriers). It would also be valuable to examine how streamflows from tropical cyclones and wet cool-season storms will change, as this factor will dominate at upriver locations.

Hazard assessment↗