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DOE OSTI2017

Interface tracking simulations of bubbly flows in PWR relevant geometries

[en] Highlights: • Simulations were performed for turbulent bubbly flows in PWR subchannel geometry. • Liquid turbulence is fully resolved by direct numerical simulation approach. • Bubble behavior is captured using level-set interface tracking method. • Time-averaged single- and two-phase turbulent flow statistical quantities are obtained. - Abstract: The advances in high performance computing (HPC) have allowed direct numerical simulation (DNS) approach coupled with interface tracking methods (ITM) to perform high fidelity simulations of turbulent bubbly flows in various complex geometries. In this work, we have chosen the geometry of the pressurized water reactor (PWR) core subchannel to perform a set of interface tracking simulations (ITS) with fully resolved liquid turbulence. The presented research utilizes a massively parallel finite-element based code, PHASTA, for the subchannel geometry simulations of bubbly flow turbulence. The main objective for this research is to demonstrate the ITS capabilities in gaining new insight into bubble/turbulence interactions and assisting the development of improved closure laws for multiphase computational fluid dynamics (M-CFD). Both single- and two-phase turbulent flows were studied within a single PWR subchannel. The analysis of numerical results includes the mean gas and liquid velocity profiles, void fraction distribution and turbulent kinetic energy profiles. Two sets of flow rates and bubble sizes were used in the simulations. The chosen flow rates corresponded to the Reynolds numbers of 29,079 and 80,775 based on channel hydraulic diameter (D_h) and mean velocity. The finite element unstructured grids utilized for these simulations include 53.8 million and 1.11 billion elements, respectively. This has allowed to fully resolve all the turbulence scales and the deformable interfaces of individual bubbles. For the two-phase flow simulations, a 1% bubble volume fraction was used which resulted in 17 bubbles in the smaller case and 262 bubbles in the larger case. In the larger simulation case the size of the resolved bubbles is 0.65 mm in diameter, and the bulk mesh cell size is about 30 microns. Those large-scale simulations provide new level of details previously unavailable and were enabled by the excellent scaling performance of our two-phase flow solver and access to the state-of-the-art supercomputing resources. The presented simulations used up to 256 thousand processing threads on the IBM BG/Q supercomputer “Mira” (Argonne National Laboratory).

Nuclear Science & Technology↗

DOE OSTI2020

Comparison of equilibrium climate sensitivity estimates from slab ocean, 150-year, and longer simulations

We compare equilibrium climate sensitivity (ECS) estimates from pairs of long (= 800-year) control and abruptly quadrupled CO2 simulations with shorter (150, 300 year) coupled atmosphere-ocean simulations and Slab Ocean Models (SOM). Consistent with previous work, ECS estimates from shorter coupled simulations based on annual averages for years 1-150 underestimate those from SOM (-8% ± 13%) and long (-14% ± 8%) simulations. Analysis of only years 21-150 improved agreement with SOM (-2% ± 14%) and long (-8% ± 10%) estimates. Use of pentadal averages for years 51-150 results in improved agreement with long simulations (-4% ± 11%). While ECS estimates from current generation US models based on SOM and coupled annual averages of years 1-150 range from 2.6°C to 5.3°C, estimates based longer simulations of the same models range from 3.2°C to 7.0°C. Such variations between methods argues for caution in comparison and interpretation of ECS estimates across models.

Dunne, John P.↗

DOE OSTI2022

Hybrid RANS-LES of the Atmospheric Boundary Layer for Wind Farm Simulations: Preprint

Wind farm simulations often do not accurately represent wake-atmospheric boundary layer (ABL) interactions, blade boundary layer (BL) dynamics, and turbine-turbine interactions. In this work, we use Active Model Split (AMS), a new hybrid Reynolds-Averaged Navier Stokes (RANS)-large eddy simulation (LES) model, which is well suited to capture these effects because the model can (i) accurately simulate the ABL with the Coriolis effect, (ii) is accurate in adverse pressure gradients such as those near wind turbine blades, and (iii) has sufficiently low computational cost to simulate multiple turbines while resolving the blade BL. For simplicity and consistency we develop AMS to be used throughout the domain rather than in a zonal method. We implement our work in the massively parallel flow solver, Nalu-Wind, so that our model can access the compute resources needed for blade-resolved simulations of multiple wind turbines. To accomplish these aims, we modify the baseline AMS by changing the RANS contribution to SST k - omega with a length scale limiter, adding the Coriolis effect, and developing an appropriate wall treatment. We show that AMS of the ABL with the Coriolis effect matches LES reference results better than those obtained with RANS. We describe our plans to add buoyancy effects and wind turbines to our AMS simulations.

atmospheric boundary layer↗

NASA NTRS1981

A Nonlinear Propulsion System Simulation Technique for Piloted Simulators

In the past, propulsion system simulations used in flight simulators have been extremely simple. This resulted in a loss of simulation realism since significant engine and aircraft interactions were neglected and important internal engine parameters were not computed. More detailed propulsion system simulators are needed to permit evaluations of modern aircraft propulsion systems in a simulated flight environment. A real time digital simulation technique has been developed which provides the capabilities needed to evaluate propulsion system performance and aircraft system interaction on manned flight simulators. A parameter correlation technique is used with real and pseudo dynamics in a stable integration convergence loop. The technique has been applied to a multivariable propulsion system for use in a piloted NASA flight simulator program. Cycle time is 2.0 ms on a Univac 1110 computer and 5.7 ms on the simulator computer, a Xerox Sigma 8. The model is stable and accurate with time steps up to 50 ms. The program evaluated the simulation technique and the propulsion system digital control. The simulation technique and model used in that program are described and results from the simulation are presented.

Mihaloew, J. R.↗

NASA NTRS2007

Zero-Gravity Locomotion Simulators: New Ground-Based Analogs for Microgravity Exercise Simulation

Maintaining health and fitness in crewmembers during space missions is essential for preserving performance for mission-critical tasks. NASA's Exercise Countermeasures Project (ECP) provides space exploration exercise hardware and monitoring requirements that lead to devices that are reliable, meet medical, vehicle, and habitat constraints, and use minimal vehicle and crew resources. ECP will also develop and validate efficient exercise prescriptions that minimize daily time needed for completion of exercise yet maximize performance for mission activities. In meeting these mission goals, NASA Glenn Research Center (Cleveland, OH, USA), in collaboration with the Cleveland Clinic (Cleveland, Ohio, USA), has developed a suite of zero-gravity locomotion simulators and associated technologies to address the need for ground-based test analog capability for simulating in-flight (microgravity) and surface (partial-gravity) exercise to advance the health and safety of astronaut crews and the next generation of space explorers. Various research areas can be explored. These include improving crew comfort during exercise, and understanding joint kinematics and muscle activation pattern differences relative to external loading mechanisms. In addition, exercise protocol and hardware optimization can be investigated, along with characterizing system dynamic response and the physiological demand associated with advanced exercise device concepts and performance of critical mission tasks for Exploration class missions. Three zero-gravity locomotion simulators are currently in use and the research focus for each will be presented. All of the devices are based on a supine subject suspension system, which simulates a reduced gravity environment by completely or partially offloading the weight of the exercising test subject s body. A platform for mounting treadmill is positioned perpendicularly to the test subject. The Cleveland Clinic Zero-g Locomotion Simulator (ZLS) utilizes a pneumatic subject load device to apply a near constant gravity-replacement load to the test subject during exercise, and is currently used in conjunction with the General Clinical Research Center for evaluating exercise protocols using a bedrest analog. The enhanced ZLS (eZLS) at NASA Glenn Research Center features an offloaded treadmill that floats on a thin film of air and interfaces to a force reaction frame via variably-compliant isolators, or vibration isolation system. The isolators can be configured to simulate compliant interfaces to the vehicle, which affects mechanical loading to crewmembers during exercise, and has been used to validate system dynamic models for new countermeasures equipment designs, such as the second International Space Station treadmill slated for use in 2010. In the eZLS, the test subject and exercise device can be pitched at the appropriate angle for partial gravity simulations, such as lunar gravity (1/6th earth gravity). On both the eZLS and the NASA-Johnson Space Center standalone ZLS installed at the University of Texas Medical Branch in Galveston, Texas, USA, the subject's body weight relative to the treadmill is controlled via a linear motor subject load device (LM-SLD). The LM-SLD employs a force-feedback closed-loop control system to provide a relatively constant force to the test subject during locomotion, and is set and verified for subject safety prior to each session. Locomotion data were collected during parabolic flight and on the eZLS. The purpose was to determine the similarities and differences between locomotion in actual and simulated microgravity. Subjects attained greater amounts of hip flexion during walking and running during parabolic flight. During running, subjects had greater hip range of motion. Trunk motion was significantly less on the eZLS than during parabolic flight. Peak impact forces, loading rate, and impulse were greater on the eZLS than during parabolic while walking with a low external load (EL) and rning with a high EL. Activation timing differences existed between locations in all muscles except for the rectus femoris. The tibialis anterior and gluteus maximus were active for longer durations on the eZLS than in parabolic flight during walking. Ground reaction forces were greater with the LM-SLD than with bungees during eZLS locomotion. While the eZLS serves as a ground-based analog, researchers should be aware that subtle, but measurable, differences in kinematics and leg musculature activities exist between the environments. Aside from space applications, zero-gravity locomotion simulators may help medical researchers in the future with development of rehabilitative or therapeutic protocols for injured or ill patients. Zero-gravity locomotion simulators may be used as a ground-based test bed to support future missions for space exploration, and eventually may be used to simulate planetary locomotion in partial gravity environments, including the Moon and Mars. Figure: Zero-gravity Locomotion Simulator at the Cleveland Clinic, Cleveland, Ohio, USA

Perusek, Gail P.↗

DOE OSTI2016

Comparison of Measured and Numerically Simulated Turbulence Statistics in a Convective Boundary Layer Over Complex Terrain

High resolution numerical simulation can provide insight into important physical processes that occur within the planetary boundary layer (PBL). The present work employs large eddy simulation (LES) nested within the Weather Forecasting and Research (WRF) framework to simulate real conditions in the convective PBL over an area of complex terrain. A multiple nesting approach has been used to downsize the grid spacing size from 12.15 km (mesoscale) to 0.03 km (LES). To minimize artifacts in theWRF-LES solutions resulting from using an inappropriate grid spacing on the WRF-Meso domain, a careful selection of grid spacing has been conducted. The WRF-LES results have been evaluated with in situ and remote sensing observations collected during the US Department of Energy supported Columbia BasinWind Energy Study (CBWES). The comparison for the first and second order moments, turbulence spectrum, and probability density function (pdf) of wind speed show good agreement between the simulation and data. Furthermore, the WRF-LES variables show a great deal of variability in space and time caused by the complex topography in the LES domain. The WRF-LES results show that the flow structures, such as roll vortices and convective cells, over the domain vary depending on both the spatial location and time of the day. In addition to basic studies related to boundary-layer meteorology, results from these simulations can be used in other applications, such as studying the wind energy resources.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems

Simulation of multiphase flow in the subsurface is well-known to be computationally challenging. While there have been many studies that have explored approaches to overcoming these challenges, they often utilize relatively simple case studies. In this paper, we focus on the unique numerical challenges posed by modeling large-scale engineered subsurface systems, characterized by discrete features embedded in a heterogeneous natural subsurface setting. The man-made features such as shafts, tunnels, and barriers often cause multiple challenges in modeling the domain for multiphase porous media flow. This flow scenario can have a wide range of applications such as nuclear waste repositories, enhanced recovery of a petroleum reservoir, geothermal engineering, and carbon sequestration. An example of these severe numerical challenges is the case of performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the only operating deep geological repository in the US, which simulates extreme material properties of bedded salt rock formation and extreme contrast due to open excavation next to the formation. The models have extremes not only of permeability and porosity but also of the constitutive models needed for multiphase flow; additionally, they have process models like salt creep closure reducing porosity over time, fracturing in clay and anhydrite interbeds of the bedded salt, gas generation from the waste materials, and unintentional human borehole intrusions in some scenarios. Numerical simulations require the solution of coupled systems of nonlinear PDEs; in our work, we use the open-source simulator PFLOTRAN which is based on Finite Volume discretization. The solution of the nonlinear equations requires use of the Newton-Raphson iteration at each time step, which entails the solution of the linearized Jacobian system at each iteration. The effects of all the processes (i.e., large number of unknowns, highly nonlinear constitutive relations, large contrasts in material properties in short distances) lead to an ill-conditioned Jacobian matrix that severely challenges traditional linear solver, i.e., stabilized biconjugate gradient with block Jacobi incomplete LU preconditioner (BCGS-ILU) leading to non-convergence for traditional Newton-Raphson nonlinear solver causing unacceptably long computation time for each model. This paper presents linear solvers such as constrained pressure residual (CPR) two-stage preconditioner with alternate-block-factorization (ABF) and quasi- implicit pressure and explicit saturation (QIMPES) decouplers and flexible generalized residual solver (FGMRES). The new general-purpose nonlinear solver, Newton trust-region dogleg Cauchy (NTRDC), is also introduced to resolve extreme nonlinearities in the models. We demonstrate the effectiveness of each method relative to the default BCGS-Newton solver. The two best cases had nearly 50 times speed-up and achieved completion of a simulation in 14 hours that never completed due to non-convergence with the default solver. We also investigate the strong scalability of each method and discuss some of the deficiencies found for Block Jacobi preconditioner using parallel domain decomposition, and node packing effects of modern processor architecture.

Preconditioner, Nonlinear, Porous media, Multiphas↗

DOE OSTI2018

BESTEST-GSR (Building Energy Simulation Test - Generation Simulation and Reporting) [SWR 18-23]

Building Energy Simulation Test (BESTEST) is an NREL-developed method to validate the qualitative performance of different whole building simulations engines relative to each other. https://www.nrel.gov/docs/legosti/old/6231.pdf For EnergyPlus® and OpenStudio®, generation of test cases, simulation, and reporting has been a manual or partially automated process that typically took a number of months after a new version of EnergyPlus came out. Building Energy Simulation Test - Generation Simulation and Reporting (BESTEST-GSR) was developed to fully automate this process so it is less error-prone, less time-consuming, and can be quickly run on request for any development branch of EnergyPlus and OpenStudio. The initial use case is to directly support OpenStudio and EnergyPlus development, but the software is configured to support use by external software developers that build tools on top of EnergyPlus and/or OpenStudio. Tools built on top of OpenStudio can leverage the test generation, simulation, and reporting, while tools built on EnergyPlus can leverage the test simulation and reporting. The model generation is accomplished by running OpenStudio measures for envelope, heating, or cooling test cases. At this stage the specified weather file required for a specific test case is assigned to the model. Simulation is enabled using the OpenStudio Command Line Interface (CLI) to run a series of OpenStudio and Reporting measures to a specified seed model. The specified workflow is defined with an OpenStudio OSW file. The first measure generates the test case model, while the second measure is a reporting measure that runs after the simulation to collect necessary simulation results from the EnergyPlus SQL file. The Reporting stage gathers data from individual OpenStudio OSW files and populates a series of BESTEST Microsoft Excel spreadsheets. BESTEST-GSR also gathers zip files from individual simulations for diagnostic purposes.

Goldwasser, David↗

NASA NTRS1983

Software simulator for multiple computer simulation system

A description is given of the structure and use of a computer program that simulates the operation of a parallel processor simulation system. The program is part of an investigation to determine algorithms that are suitable for simulating continous systems on a parallel processor configuration. The simulator is designed to accurately simulate the problem-solving phase of a simulation study. Care has been taken to ensure the integrity and correctness of data exchanges and to correctly sequence periods of computation and periods of data exchange. It is pointed out that the functions performed during a problem-setup phase or a reset phase are not simulated. In particular, there is no attempt to simulate the downloading process that loads object code into the local, transfer, and mapping memories of processing elements or the memories of the run control processor and the system control processor. The main program of the simulator carries out some problem-setup functions of the system control processor in that it requests the user to enter values for simulation system parameters and problem parameters. The method by which these values are transferred to the other processors, however, is not simulated.

Ogrady, E. P.↗

NASA NTRS2013

Simulation System Fidelity Assessment at the Vertical Motion Simulator

Fidelity is a word that is often used but rarely understood when talking about groundbased simulation. Assessing the cueing fidelity of a ground based flight simulator requires a comparison to actual flight data either directly or indirectly. Two experiments were conducted at the Vertical Motion Simulator using the GenHel UH-60A Black Hawk helicopter math model that was directly compared to flight data. Prior to the experiment the simulator s motion and visual system frequency responses were measured, the aircraft math model was adjusted to account for the simulator motion system delays, and the motion system gains and washouts were tuned for the individual tasks. The tuned motion system fidelity was then assessed against the modified Sinacori criteria. The first experiments showed similar handling qualities ratings (HQRs) to actual flight for a bob-up and sidestep maneuvers. The second experiment showed equivalent HQRs between flight and simulation for the ADS33 slalom maneuver for the two pilot participants. The ADS33 vertical maneuver HQRs were mixed with one pilot rating the flight and simulation the same while the second pilot rated the simulation worse. In addition to recording HQRs on the second experiment, an experimental Simulation Fidelity Rating (SFR) scale developed by the University of Liverpool was tested for applicability to engineering simulators. A discussion of the SFR scale for use on the Vertical Motion Simulator is included in this paper.

Beard, Steven D.↗

DOE OSTI2020

Toward Exascale: Overview of Large Eddy Simulations and Direct Numerical Simulations of Nuclear Reactor Flows with the Spectral Element Method in Nek5000

At the beginning of the last decade, Petascale supercomputers (i.e., computers capable of more than 1 petaFLOP) emerged. Now, at the dawn of exascale supercomputing, we provide a review of recent landmark simulations of portions of reactor components with turbulence-resolving techniques that this computational power has made possible. In fact, these simulations have provided invaluable insight into flow dynamics, which is difficult or often impossible to obtain with experiments alone. We focus on simulations performed with the spectral element method, as this method has emerged as a powerful tool to deliver massively parallel calculations at high fidelity by using large eddy simulation or direct numerical simulation. We also limit this paper to constant-property incompressible flow of a Newtonian fluid in the absence of other body or external forces, although the method is by no means limited to this class of flows. We briefly review the fundamentals of the method and the reasons it is compelling for the simulation of nuclear engineering flows. We review in detail a series of Petascale simulations, including the simulations of helical coil steam generators, fuel assemblies, and pebble beds. Even with Petascale computing, however, limitations for nuclear modeling and simulation tools remain. In particular, the size and scope of turbulence-resolving simulations are still limited by computing power and resolution requirements, which scale with the Reynolds number. In the final part of this paper, we discuss the future of the field, including recent advancements in emerging architectures such as GPUbased supercomputers, which are expected to power the next generation of high-performance computers.

computational fluid dynamics↗

DOE OSTI2021

The AGORA High-resolution Galaxy Simulations Comparison Project. III. Cosmological Zoom-in Simulation of a Milky Way–mass Halo

In this work, we present a suite of high-resolution cosmological zoom-in simulations to z = 4 of a 10 12 M⊙ halo at z = 0, obtained using seven contemporary astrophysical simulation codes (Art-I, Enzo, Ramses, Changa, Gadget-3, Gear, and Gizmo) widely used in the numerical galaxy formation community. The physics prescriptions for gas cooling and heating and star formation are the same as the ones used in our previous Assembling Galaxies of Resolved Anatomy (AGORA) disk comparison but now account for the effects of cosmological processes such as the expansion of the universe, intergalactic gas inflow, and the cosmic ultraviolet background radiation emitted by massive stars and quasars. In this work, we introduce the most careful comparison yet of galaxy formation simulations run by different code groups, together with a series of four calibration steps each of which is designed to reduce the number of tunable simulation parameters adopted in the final run. In the first two steps, we methodically calibrate the gas physics, such as cooling and heating, in simulations without star formation. In the third step, we seek agreement on the total stellar mass produced with the common star formation prescription used in the AGORA disk comparison, in stellar-feedback-free simulations. In the last calibration step, we activate stellar feedback, where each code group is asked to set the feedback prescription to as close to the most widely used one in its code community as possible, while aiming for convergence in the stellar mass at z = 4 to the values predicted by semiempirical models. After all the participating code groups successfully complete the calibration steps, we achieve a suite of cosmological simulations with similar mass assembly histories down to z = 4. With numerical accuracy that resolves the internal structure of a target halo (≲100 physical pc at z = 4), we find that the codes overall agree well with one another, e.g., in gas and stellar properties, but also show differences, e.g., in circumgalactic medium (CGM) properties. We argue that, if adequately tested in accordance with our proposed calibration steps and common parameters, high-resolution cosmological zoom-in simulations can have robust and reproducible results. New code groups are invited to join and enrich this comparison by generating equivalent models or to test the code's compatibility on their own, by adopting the common initial conditions, the common easy-to-implement physics package, and the proposed calibration steps. Further analyses of the zoom-in simulations presented here will be presented in forthcoming reports from the AGORA Collaboration, including studies of the CGM, simulations by additional codes, and results at lower redshift.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Practical verification protocols for analog quantum simulators

Abstract Analog quantum simulation is expected to be a significant application of near-term quantum devices. Verification of these devices without comparison to known simulation results will be an important task as the system size grows beyond the regime that can be simulated classically. We introduce a set of experimentally-motivated verification protocols for analog quantum simulators, discussing their sensitivity to a variety of error sources and their scalability to larger system sizes. We demonstrate these protocols experimentally using a two-qubit trapped-ion analog quantum simulator and numerically using models of up to five qubits.

Physics↗

DOE OSTI2016

High fidelity simulation and analysis of liquid jet atomization in a gaseous crossflow at intermediate Weber numbers

Recent advances in numerical methods coupled with the substantial enhancements in computing power and the advent of high performance computing have presented first principle, high fidelity simulation as a viable tool in the prediction and analysis of spray atomization processes. The credibility and potential impact of such simulations, however, has been hampered by the relative absence of detailed validation against experimental evidence. The numerical stability and accuracy challenges arising from the need to simulate the high liquid-gas density ratio across the sharp interfaces encountered in these flows are key reasons for this. In this work we challenge this status quo by presenting a numerical model able to deal with these challenges, employing it in simulations of liquid jet in crossflow atomization and performing extensive validation of its results against a carefully executed experiment with detailed measurements in the atomization region. We then proceed to the detailed analysis of the flow physics. The computational model employs the coupled level set and volume of fluid approach to directly capture the spatiotemporal evolution of the liquid-gas interface and the sharp-interface ghost fluid method to stably handle high liquid-air density ratio. Adaptive mesh refinement and Lagrangian droplet models are shown to be viable options for computational cost reduction. Moreover, high performance computing is leveraged to manage the computational cost. The experiment selected for validation eliminates the impact of inlet liquid and gas turbulence and focuses on the impact of the crossflow aerodynamic forces on the atomization physics. Validation is demonstrated by comparing column surface wavelengths, deformation, breakup locations, column trajectories and droplet sizes, velocities, and mass rates for a range of intermediate Weber numbers. Analysis of the physics is performed in terms of the instability and breakup characteristics and the features of downstream flow recirculation, and vortex shedding. Formation of “Λ” shape windward column waves is observed and explained by the combined upward and lateral surface motion. The existence of Rayleigh-Taylor instability as the primary mechanism for the windward column waves is verified for this case by comparing wavelengths from the simulations to those predicted by linear stability analyses. Physical arguments are employed to postulate that the type of instability manifested may be related to conditions such as the gas Weber number and the inlet turbulence level. The decreased column wavelength with increasing Weber number is found to cause enhanced surface stripping and early depletion of liquid core at higher Weber number. A peculiar “three-streak-two-membrane” liquid structure is identified at the lowest Weber number and explained as the consequence of the symmetric recirculation zones behind the jet column. It is found that the vortical flow downstream of the liquid column resembles a von Karman vortex street and that the coupling between the gas flow and droplet transport is weak for the conditions explored.

42 ENGINEERING↗

DOE OSTI2016

Mapping and simulating systematics due to spatially-varying observing conditions in DES science verification data

Spatially-varying depth and characteristics of observing conditions, such as seeing, airmass, or sky background, are major sources of systematic uncertainties in modern galaxy survey analyses, in particular in deep multi-epoch surveys. We present a framework to extract and project these sources of systematics onto the sky, and apply it to the Dark Energy Survey (DES) to map the observing conditions of the Science Verification (SV) data. The resulting distributions and maps of sources of systematics are used in several analyses of DES SV to perform detailed null tests with the data, and also to incorporate systematics in survey simulations. We illustrate the complementarity of these two approaches by comparing the SV data with the BCC-UFig, a synthetic sky catalogue generated by forward-modelling of the DES SV images. We then analyse the BCC-UFig simulation to construct galaxy samples mimicking those used in SV galaxy clustering studies. We show that the spatially-varying survey depth imprinted in the observed galaxy densities and the redshift distributions of the SV data are successfully reproduced by the simulation and well-captured by the maps of observing conditions. The combined use of the maps, the SV data and the BCC-UFig simulation allows us to quantify the impact of spatial systematics on N(z), the redshift distributions inferred using photometric redshifts. We conclude that spatial systematics in the SV data are mainly due to seeing fluctuations and are under control in current clustering and weak lensing analyses. However, they will need to be carefully characterised in upcoming phases of DES in order to avoid biasing the inferred cosmological results. The framework presented is relevant to all multi-epoch surveys, and will be essential for exploiting future surveys such as the Large Synoptic Survey Telescope, which will require detailed null-tests and realistic end-to-end image simulations to correctly interpret the deep, high-cadence observations of the sky.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

The Shock Dynamics of Heterogeneous YSO Jets: 3D Simulations Meet Multi-epoch Observations

High-resolution observations of young stellar object (YSO) jets show them to be composed of many small-scale knots or clumps. In this paper, we report results of 3D numerical simulations designed to study how such clumps interact and create morphologies and kinematic patterns seen in emission line observations. Our simulations focus on clump scale dynamics by imposing velocity differences between spherical, over-dense regions, which then lead to the formation of bow shocks as faster clumps overtake slower material. We show that much of the spatial structure apparent in emission line images of jets arises from the dynamics and interactions of these bow shocks. Our simulations show a variety of time-dependent features, including bright knots associated with Mach stems where the shocks intersect, a “frothy” emission structure that arises from the presence of the Nonlinear Thin Shell Instability along the surfaces of the bow shocks, and the merging and fragmentation of clumps. Our simulations use a new non-equilibrium cooling method to produce synthetic emission maps in H α and [S ii]. These are directly compared to multi-epoch Hubble Space Telescope observations of Herbig–Haro jets. We find excellent agreement between features seen in the simulations and the observations in terms of both proper motion and morphologies. Thus we conclude that YSO jets may be dominated by heterogeneous structures and that interactions between these structures and the shocks they produce can account for many details of YSO jet evolution.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Quantifying the agreement between observed and simulated extratropical modes of interannual variability

Using historical simulations of the Coupled Model Intercomparison Project-5 (CMIP5) and multiple observationally-based datasets, we employ skill metrics to analyze the fidelity of the simulated Northern Annular Mode, the North Atlantic Oscillation, the Pacific North America pattern, the Southern Annular Mode, the Pacific Decadal Oscillation, the North Pacific Oscillation, and the North Pacific Gyre Oscillation. We assess the benefits of a unified approach to evaluate these modes of variability, which we call the common basis function (CBF) approach, based on projecting model anomalies onto observed empirical orthogonal functions (EOFs). The CBF approach circumvents issues with conventional EOF analysis, eliminating, for example, corrections of arbitrarily assigned, but inconsistent, signs of the EOF’s/PC’s being compared. It also avoids the problem that sometimes the first observed EOF is more similar to a higher order model EOF, particularly if the simulated EOFs are not well separated. Compared to conventional EOF analysis of models, the CBF approach indicates that models compare significantly better with observations in terms of pattern correlation and root-mean-squared-error (RMSE) than heretofore suggested. In many cases, models are doing a credible job at capturing the observationally-based estimates of patterns; however, errors in simulated amplitudes can be large and more egregious than pattern errors. In the context of the broad distribution of errors in the CMIP5 ensemble, sensitivity tests demonstrate that our results are relatively insensitive to methodological considerations (CBF vs. conventional approach), observational uncertainties in pattern (as determined by using multiple datasets), and internal variability (when multiple realizations from the same model are compared). The skill metrics proposed in this study can provide a useful summary of the ability of models to reproduce the observed EOF patterns and amplitudes. Additionally, the skill metrics can be used as a tool to objectively highlight where potential model improvements might be made. Finally, we advocate more systematic and objective testing of simulated extratropical variability, especially during the non-dominant seasons of each mode, when many models are performing relatively poorly.

58 GEOSCIENCES↗

DOE OSTI2017

Molecular Dynamics Simulations of the Interfacial Region between Boehmite and Gibbsite Basal Surfaces and High Ionic Strength Aqueous Solutions

Classical molecular dynamics (MD) simulations were used to study the interactions of up to 2 M NaCl and NaNO3 aqueous solutions with the presumed inert boehmite (010) and gibbsite (001) surfaces. The force field parameters used in these simulations were validated against density functional theory calculations of Na+ and Cl- hydrated complexes adsorbed at the boehmite (010) surface. In all the classical MD simulations and regardless of the ionic strength or the nature of the anion, Na+ ions were found to preferably form inner-sphere complexes over outer-sphere complexes at the aluminum (oxy)hydroxide surfaces, adsorbing closer to the surface than both water molecules and anions. In contrast, Cl- ions were distributed almost equally between inner- and outer-sphere positions. The resulting asymmetry in adsorption strengths offers molecular-scale evidence for the observed isoelectric point (IEP) shift to higher pH at high ionic strength for aluminum (oxy)hydroxides. As such, the MD simulations also provided clear evidence against the assumption that the basal surfaces of boehmite and gibbsite are inert to background electrolytes. Finally, the MD simulations indicated that, although the adsorption behavior of Na+ in NaNO3 and NaCl solutions was similar, the different affinities of NO3- and Cl- for the aluminum (oxy)hydroxide surfaces might have macroscopic consequences, such as difference in the sensitivity of the IEP to the electrolyte concentration.

Shen, Zhizhang↗