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Efficiency and biofidelity of occupant simulations

Efficiency and biofidelity of occupant simulations are addressed. Topics covered include: R (ratio of rebound energy to initial energy) and G (ratio of permanent deformation to maximum deformation) parameters: ATB simulator unloading behavior; motion of sphere relative to vehicle after vehicle decelerates; sphere for belt restraint; sphere data for wall impact; head acceleration vs. belt slack x-direction (measured); and head acceleration vs. belt slack x-direction (simulated).

Pilkey, Walter D.↗

TH-A-18C-09: Ultra-Fast Monte Carlo Simulation for Cone Beam CT Imaging of Brain Trauma

Purpose: Application of cone-beam CT (CBCT) to low-contrast soft tissue imaging, such as in detection of traumatic brain injury, is challenged by high levels of scatter. A fast, accurate scatter correction method based on Monte Carlo (MC) estimation is developed for application in high-quality CBCT imaging of acute brain injury. Methods: The correction involves MC scatter estimation executed on an NVIDIA GTX 780 GPU (MC-GPU), with baseline simulation speed of ~1e7 photons/sec. MC-GPU is accelerated by a novel, GPU-optimized implementation of variance reduction (VR) techniques (forced detection and photon splitting). The number of simulated tracks and projections is reduced for additional speed-up. Residual noise is removed and the missing scatter projections are estimated via kernel smoothing (KS) in projection plane and across gantry angles. The method is assessed using CBCT images of a head phantom presenting a realistic simulation of fresh intracranial hemorrhage (100 kVp, 180 mAs, 720 projections, source-detector distance 700 mm, source-axis distance 480 mm). Results: For a fixed run-time of ~1 sec/projection, GPU-optimized VR reduces the noise in MC-GPU scatter estimates by a factor of 4. For scatter correction, MC-GPU with VR is executed with 4-fold angular downsampling and 1e5 photons/projection, yielding 3.5 minute run-time per scan, and de-noised with optimized KS. Corrected CBCT images demonstrate uniformity improvement of 18 HU and contrast improvement of 26 HU compared to no correction, and a 52% increase in contrast-tonoise ratio in simulated hemorrhage compared to “oracle” constant fraction correction. Conclusion: Acceleration of MC-GPU achieved through GPU-optimized variance reduction and kernel smoothing yields an efficient (<5 min/scan) and accurate scatter correction that does not rely on additional hardware or simplifying assumptions about the scatter distribution. The method is undergoing implementation in a novel CBCT dedicated to brain trauma imaging at the point of care in sports and military applications. Research grant from Carestream Health. JY is an employee of Carestream Health.

60 APPLIED LIFE SCIENCES↗

On the integration of molecular dynamics, data science, and experiments for studying solvent effects on catalysis

Computational workflows that combine molecular dynamics (MD) simulations and emerging data-centric (DC) methods can accelerate the screening and analysis of solvent systems experimentally and computationally. Here, MD simulations provide atomic positions and velocities of reactant, solvent, and catalyst materials that can be manipulated into data representations that in turn can be used by DC techniques to conduct predictive modeling, feature extraction, and experimental design. For liquid-phase catalytic applications, emerging DC techniques such as Convolutional and Graph Neural Networks (CNN/GNN), Topological Data Analysis (TDA), and Active Learning (AL) can leverage MD and experimental data to quickly predict solvent effects on reaction outcomes. For instance, in recent studies, 3D solvent environments obtained with MD have been exploited by CNNs to predict experimental reaction rates for homogeneous acid-catalyzed lignocellulosic processes. In this perspective, we discuss basic principles of DC methods and how these can be combined with MD to enable high-throughput screening of solvent selection for diverse catalysis applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Vacuum acceleration of electrons in a dynamic laser pulse

A planar laser pulse propagating in vacuum can exhibit an extremely large ponderomotive force. This force, however, cannot impart net energy to an electron: As the pulse overtakes the electron, the initial impulse from its rising edge is completely undone by an equal and opposite impulse from its trailing edge. Here we show that planar-like “flying focus” pulses can break this symmetry, imparting relativistic energies to electrons. The intensity peak of a flying focus—a moving focal point resulting from a chirped laser pulse focused by a chromatic lens—can travel at any subluminal velocity, forward or backward. As a result, an electron can gain enough momentum in the rising edge of the intensity peak to outrun and avoid the trailing edge. Accelerating the intensity peak can further boost the momentum gain. Furthermore, theory and simulations demonstrate that these dynamic intensity peaks can backwards accelerate electrons to the MeV energies required for radiation and electron diffraction probes of high-energy-density materials.

43 PARTICLE ACCELERATORS↗

Galactic Cosmic Ray Simulation at the NASA Space Radiation Laboratory

The external Galactic Cosmic Ray (GCR) spectrum is significantly modified when it passes through spacecraft shielding and astronauts. One approach for simulating the GCR space radiation environment at ground based accelerators would use the modified spectrum, rather than the external spectrum, in the accelerator beams impinging on biological targets. Two recent workshops have studied such GCR simulation. The first workshop was held at NASA Langley Research Center in October 2014. The second workshop was held at the NASA Space Radiation Investigators' workshop in Galveston, Texas in January 2015. The results of these workshops will be discussed in this paper.

Norbury, John W.↗

Quasi-monoenergetic ion acceleration and neutron generation from laser-driven transverse collisionless shocks

Experiments using the OMEGA EP laser system were performed to study collisionless shock acceleration of ions driven by the interaction of a relativistically intense laser pulse with underdense plasma. The energy spectrum of accelerated ions in the direction transverse to laser propagation is measured to have several narrow-band peaks which are quasi-monoenergetic with a typical energy bandwidth of 3%. In deuterium plasmas, these ions generate a significant number of fast fusion neutrons. Particle-in-cell simulations confirm that these ions were accelerated by the interaction of transverse shocks and that the appearance of quasi-monoenergetic spectral features depends on the growth of an ion-electron two-stream instability during the interaction.

Kordell, P. (ORCID:0000000321456317)↗

optimas v0.1

optimas is a Python library that can coordinate a large number of numerical simulations on high-performance computing resources, with the aim of optimizing a given simulation result. More specifically, this library is currently used for design optimization of laser-plasma particle accelerators. In this context, the performance of particle accelerator designs are often evaluated with large-scale simulation codes, and many separate simulations need to be run - with different design parameters - in order to find the most performant design. optimas facilitates this process by providing a convenient interface to advanced optimizers (e.g. Bayesian optimization), and by coordinating the execution of the different simulations on HPC resources. (This is done by leveraging the library libensemble.) Compared to other open-source optimization libraries (e.g. Ax), optimas is more tailored towards execution on DOE HPC resources (e.g. Perlmutter, Summit, etc.) and is specialized for the type of simulation codes and workflows that are used in the community of laser-plasma acceleration.

Lehe, Remi↗

Gauging the Impact of Cosmic-ray Feedback on the Stellar Initial Mass Function

Cosmic rays (CRs) drive ionization and influence gas dynamics in molecular clouds (MCs), potentially impacting the resulting star formation outcomes. Although previous simulations of individual star formation have included methods for CR transport (CRT), none have been large enough to resolve the stellar initial mass function (IMF). We conduct numerical simulations following the collapse of a 20,000 M ⊙ MC and the subsequent star formation including CRT, both with and without CRs accelerated by winds from the young massive stars, and compare against a non-CRT simulation. We show that after the first massive stars form, the cavity produced by feedback is more pronounced in the CRT simulations because the external CRs are able to propagate inward and compress the gas into higher-density structures. This increases the subsequent star formation in the cloud; by the end of the simulation, the star formation efficiency (SFE) in the CRT simulation including stellar wind CRs is 43% higher than the non-CRT simulation. The IMF is also top-heavy in comparison, with a slope above 1 M ⊙ that is shallower by ∼20%. These effects are also present in the simulation without wind-accelerated CRs, but they are not as pronounced; the SFE is only 16% higher than the non-CRT simulation, and the IMF high-mass slope is shallower by ∼10%. These results may explain some of the observed top-heavy IMFs, which typically occur in high-CR environments such as the Galactic center.

Fitz Axen, Margot [Oak Ridge National Laboratory (↗

HACC: Simulating sky surveys on state-of-the-art supercomputing architectures

Current and future surveys of large-scale cosmic structure are associated with a massive and complex datastream to study, characterize, and ultimately understand the physics behind the two major components of the ‘Dark Universe’, dark energy and dark matter. In addition, the surveys also probe primordial perturbations and carry out fundamental measurements, such as determining the sum of neutrino masses. Large-scale simulations of structure formation in the Universe play a critical role in the interpretation of the data and extraction of the physics of interest. Just as survey instruments continue to grow in size and complexity, so do the supercomputers that enable these simulations. In this paper, we report on HACC (Hardware/Hybrid Accelerated Cosmology Code), a recently developed and evolving cosmology N-body code framework, designed to run efficiently on diverse computing architectures and to scale to millions of cores and beyond. HACC can run on all current supercomputer architectures and supports a variety of programming models and algorithms. It has been demonstrated at scale on Cell- and GPU-accelerated systems, standard multi-core node clusters, and Blue Gene systems. HACC’s design allows for ease of portability, and at the same time, high levels of sustained performance on the fastest supercomputers available. We present a description of the design philosophy of HACC, the underlying algorithms and code structure, and outline implementation details for several specific architectures. We show selected accuracy and performance results from some of the largest high resolution cosmological simulations so far performed, including benchmarks evolving more than 3.6 trillion particles.

79 ASTRONOMY AND ASTROPHYSICS↗

Hydrostatic and Non‐Hydrostatic Baroclinic Instability in the Dynamical Core of the DOE Global Climate Model

Abstract The dynamical core of the Department of Energy global climate model is used to understand the role of non‐hydrostatic dynamics in the simulation of dry and moist baroclinic waves. To reduce computational cost, the Diabatic Acceleration and REscaling approach is adopted. Scale analysis and numerical simulations suggest that the model solution is not distorted by the change of spherical metric terms due to the change of Earth radius, neither are the inter‐scale interactions strongly altered as indicated by the analysis of spectral flux. Compared with hydrostatic simulations, the onset of baroclinic instability is delayed under non‐hydrostatic dynamics as the associated weaker vertical motions tend to increase the critical wavelength and narrow the range of waves that can be baroclinically unstable. During the development of baroclinic waves, non‐hydrostatic dynamics tends to induce vertical motions in the upper troposphere, accelerating the eastward propagation of upper‐level ridges through their impact on local vorticity tendency. These processes reduce the westward tilt of the vertical ridge axes and suppress the conversion of mean flow available potential energy to eddy kinetic energy, leading to weaker baroclinic eddies than in hydrostatic simulations. The contrasts between hydrostatic and non‐hydrostatic settings hold in supplemental experiments that vary the background flow Rossby number, the amount of water vapor content and vertical resolution. We also find that mesoscale and smaller‐scale activities can be considerably under‐represented when the vertical resolution is limited to that typically used in global climate models.

54 ENVIRONMENTAL SCIENCES↗

Numerical simulations of the ablative Rayleigh-Taylor instability in planar inertial-confinement-fusion targets using the FastRad3D code

The ablative Rayleigh-Taylor (RT) instability is a central issue in the performance of laser-accelerated inertial-confinement-fusion targets. Historically, the accurate numerical simulation of this instability has been a challenging task for many radiation hydrodynamics codes, particularly when it comes to capturing the ablatively stabilized region of the linear dispersion spectrum and modeling ab initio perturbations. Here, we present recent results from two-dimensional numerical simulations of the ablative RT instability in planar laser-ablated foils that were performed using the Eulerian code FastRad3D. Our study considers polystyrene, (cryogenic) deuterium-tritium, and beryllium target materials, quarter- and third-micron laser light, and low and high laser intensities. An initial single-mode surface perturbation is modeled in our simulations as a small modulation to the target mass density and the ablative RT growth-rate is calculated from the time history of areal-mass variations once the target reaches a steady-state acceleration. By performing a sequence of such simulations with different perturbation wavelengths, we generate a discrete dispersion spectrum for each of our examples and find that in all cases the linear RT growth-rate γ is well described by an expression of the form γ=α [kg/(1+ϵ kLm)]1/2−βkVa, where k is the perturbation wavenumber, g is the acceleration of the target, Lm is the minimum density scale-length, Va is the ablation velocity, and ϵ is either one or zero. The dimensionless coefficients α and β in the above formula depend on the particular target and laser parameters and are determined from two-dimensional simulation results through the use of a nonlinear curve-fitting procedure. While our findings are generally consistent with those of Betti et al. (Phys. Plasmas 5, 1446 (1998)), the ablative RT growth-rates predicted in this investigation are somewhat smaller than the values previously reported for the same target and laser parameters. It is speculated that differences in the equation-of-state and opacity models are largely responsible for the discrepancy. Resolution of this issue awaits the development of better experimental diagnostics capable of measuring small-wavelength (5–20 μm) perturbation growth due to the ablative RT instability in the linear regime.

Bates, J. W. (ORCID:0000000188087240)↗

GPU Acceleration of a Diagnostic Wind Solver

Reducing QUIC-Fire simulation runtimes is crucial in enabling simulation ensembles to guide science-driven prescribed fire planning in regions of complex terrain. Utilizing GPUs through OpenACC and Kokkos frameworks to accelerate generation of 3D windfields in QUIC-Fire would provide substantial speedup to the runtime of the code. Using GPUs for the Successive Over-Relaxation (SOR) algorithm utilized in QUIC-Fire will require deriving a ‘four colored’ version of the well explored ‘Red-Black’ SOR parallelization scheme. This effort could open the door for utilizing GPUs in other portions of the QUIC-Fire algorithm, increasing its viability in more complex and larger domains.

58 GEOSCIENCES↗

Dynamic modeling and transient studies of a solid-sorbent adsorber for CO{sub 2} capture

The U.S. Department of Energy’s Carbon Capture Simulation Initiative (CCSI) is dedicated to accelerating the commercialization of carbon capture technologies from discovery to development, demonstration, and ultimately the widespread deployment to hundreds of power plants. In this multi-lab initiative in partnership with academic and industrial institutions, the National Energy Technology Laboratory (NETL) leads the development of a multi-scale modeling and simulation toolset for rapid evaluation and deployment of carbon capture systems. One element of the CCSI is focused on optimizing the operation and control of carbon capture systems since this can have a significant impact on the extent and the rate at which commercial-scale capture processes will be scaled-up, deployed, and used in the years to come. Capture processes must be capable of operating over a wide range of transient events, malfunctions, and disturbances, as well as under uncertainties. As part of this work, dynamic simulation and control models, methods, and tools are being developed for CO{sub 2} capture and compression processes and their integration with a baseline commercial-scale supercritical pulverized coal (SCPC) power plant. Solid-sorbent-based post-combustion capture technology was chosen as the first industry challenge problem for CCSI because significant work remains to define and optimize the reactors and processes needed for successful sorbent capture systems. Sorbents offer an advantage because they can reduce the regeneration energy associated with CO{sub 2} capture, thus reducing the parasitic load. In view of this, the current paper focuses on development of a dynamic model of a solid-sorbent CO{sub 2} adsorber-reactor and an analysis of its transient performance with respect to several typical process disturbances. A one-dimensional, non-isothermal, pressure-driven dynamic model of a two-stage bubbling fluidized bed (BFB) adsorber-reactor is developed in Aspen Custom Modeler (ACM). The BFB stages are of overflow-type configuration where the solids leave the stage by flowing over the overflow-weir. Each bed is divided into three regions, namely emulsion, bubble, and cloud-wake regions. In all three regions, the model considers mass and energy balances. Along with the models of the BFB stages, models of other associated hardware are developed and integrated in a single flowsheet. A valid pressure-flow network is developed and a lower-level control system is designed so that the overall CO{sub 2} capture can be maintained at a desired level in face of the typical disturbances. The dynamic model is used for studying the transient responses of a number of important process variables as a result of the disturbances that are typical of post-combustion CO{sub 2} capture processes.

20 FOSSIL-FUELED POWER PLANTS↗

Progress in the development of an artificial gravity simulator (AGS)

The paper describes the short-arm centrifuge for studying the effects of acceleration on human subjects which was built at the Artificial Gravity Simulator (AGS) laboratory at Woodlands, Texas. The AGS centrifuge comprises a turntable, a traction system, a platform, four beds, and a data-communication system. Schematic diagrams are presented of the AGS laboratory layout, the centrifuge turntable, the tiltable (up to 6 deg) bed frame, and of the data collection multiplexer (master switch) for physiological data communications.

Cardus, David↗

Probing Dark Matter Using Precision Measurements of Stellar Accelerations

Dark matter comprises the bulk of the matter in the Universe, but its particle nature and cosmological origin remain mysterious. Knowledge of the dark matter density distribution in the Milky Way Galaxy is crucial both to our understanding of the standard cosmological model and for grounding direct and indirect searches for the particles comprising dark matter. Current measurements of Galactic dark matter content rely on model assumptions to infer the forces acting upon stars from the distribution of observed velocities. Here, we propose to apply the precision radial velocity method, optimized in recent years for exoplanet astronomy, to measure the change in the velocity of stars over time, thereby providing a direct probe of the local gravitational potential in the Galaxy. Using numerical simulations, we develop a realistic strategy to observe the differential accelerations of stars in our Galactic neighborhood with next-generation telescopes, at the level of 10 –8 cm/s 2 . Our simulations show that detecting accelerations at this level with an ensemble of 10 3 stars requires the effect of stellar noise on radial velocity measurements to be reduced to < 10 cm/s. Furthermore, the measured stellar accelerations may then be used to extract the local dark matter density and morphological parameters of the density profile.

79 ASTRONOMY AND ASTROPHYSICS↗

BEAMPATH User Manual

BEAMPATH is a 2D and 3D code for simulation of space charge dominated beam dynamics in linear particle accelerators and beam transport. The program is used for particle-in-cell simulation of axial-symmetric, quadrupole-symmetric and z-uniform beams in a channel containing RF gaps, radio-frequency quadrupoles, multipole lenses, solenoids, bending magnets, accelerating waveguides.

Accelerator Design, Technology, and Operations↗

Demons deformable registration of CT and cone-beam CT using an iterative intensity matching approach

Purpose: A method of intensity-based deformable registration of CT and cone-beam CT (CBCT) images is described, in which intensity correction occurs simultaneously within the iterative registration process. The method preserves the speed and simplicity of the popular Demons algorithm while providing robustness and accuracy in the presence of large mismatch between CT and CBCT voxel values (''intensity''). Methods: A variant of the Demons algorithm was developed in which an estimate of the relationship between CT and CBCT intensity values for specific materials in the image is computed at each iteration based on the set of currently overlapping voxels. This tissue-specific intensity correction is then used to estimate the registration output for that iteration and the process is repeated. The robustness of the method was tested in CBCT images of a cadaveric head exhibiting a broad range of simulated intensity variations associated with x-ray scatter, object truncation, and/or errors in the reconstruction algorithm. The accuracy of CT-CBCT registration was also measured in six real cases, exhibiting deformations ranging from simple to complex during surgery or radiotherapy guided by a CBCT-capable C-arm or linear accelerator, respectively. Results: The iterative intensity matching approach was robust against all levels of intensity variation examined, including spatially varying errors in voxel value of a factor of 2 or more, as can be encountered in cases of high x-ray scatter. Registration accuracy without intensity matching degraded severely with increasing magnitude of intensity error and introduced image distortion. A single histogram match performed prior to registration alleviated some of these effects but was also prone to image distortion and was quantifiably less robust and accurate than the iterative approach. Within the six case registration accuracy study, iterative intensity matching Demons reduced mean TRE to (2.5{+-}2.8) mm compared to (3.5{+-}3.0) mm with rigid registration. Conclusions: A method was developed to iteratively correct CT-CBCT intensity disparity during Demons registration, enabling fast, intensity-based registration in CBCT-guided procedures such as surgery and radiotherapy, in which CBCT voxel values may be inaccurate. Accurate CT-CBCT registration in turn facilitates registration of multimodality preoperative image and planning data to intraoperative CBCT by way of the preoperative CT, thereby linking the intraoperative frame of reference to a wealth of preoperative information that could improve interventional guidance.

60 APPLIED LIFE SCIENCES↗

The ATLAS multi-user upgrade and potential applications

With the recent integration of the CARIBU-EBIS charge breeder into the ATLAS accelerator system to provide for more pure and efficient charge breeding of radioactive beams, a multi-user upgrade of the ATLAS facility is being proposed to serve multiple users simultaneously. ATLAS was the first superconducting ion linac in the world and is the US DOE low-energy Nuclear Physics National User Facility. The proposed upgrade will take advantage of the continuous-wave nature of ATLAS and the pulsed nature of the EBIS charge breeder in order to simultaneously accelerate two beams with very close mass-to-charge ratios; one stable from the existing ECR ion source and one radioactive from the newly commissioned EBIS charge breeder. In addition to enhancing the nuclear physics program, beam extraction at different points along the linac will open up the opportunity for other potential applications; for instance, material irradiation studies at ~ 1 MeV/u and isotope production at ~ 6 MeV/u or at the full ATLAS energy of ~ 15 MeV/u. Furthermore, the concept and proposed implementation of the ATLAS multi-user upgrade will be presented. Future plans to enhance the flexibility of this upgrade will also be presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗