Explosive-induced shock damage in copper and recompression of the damaged region
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36 MATERIALS SCIENCE↗
SEARCH · Engineering Papers
Results for “Computer experiments”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Computational techniques for the analysis of small signals in high-statistics neutrino oscillation experiments
The current and upcoming generation of Very Large Volume Neutrino Telescopes – collecting unprecedented quantities of neutrino events – can be used to explore subtle effects in oscillation physics, such as (but not restricted to) the neutrino mass ordering. The sensitivity of an experiment to these effects can be estimated from Monte Carlo simulations. With the high number of events that will be collected, there is a trade-off between the computational expense of running such simulations and the inherent statistical uncertainty in the determined values. In such a scenario, it becomes impractical to produce and use adequately-sized sets of simulated events with traditional methods, such as Monte Carlo weighting. In this work we present a staged approach to the generation of expected distributions of observables in order to overcome these challenges. By combining multiple integration and smoothing techniques which address limited statistics from simulation it arrives at reliable analysis results using modest computational resources.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Human machine interface to manually drive rhombic like vehicles such as transport casks in ITER
The Cask and Plug Remote Handling System (CPRHS) and the respective Cask Transfer System (CTS) are designed to transport activated components between the reactor and the hot cell buildings of ITER during maintenance operations. In nominal operation, the CPRHS/CTS shall operate autonomously under human supervision. However, in some unexpected situations, the automatic mode must be overridden and the vehicle must be remotely guided by a human operator due to the harsh conditions of the environment. The CPRHS/CTS is a rhombic-like vehicle with two independent steerable and drivable wheels along its longitudinal axis, giving it omni-directional capabilities. During manual guidance, the human operator has to deal with four degrees of freedom, namely the orientations and speeds of two wheels. This work proposes a Human Machine Interface (HMI) to manage the degrees of freedom and to remotely guide the CPRHS/CTS in ITER taking the most advantages of rhombic like capabilities. Previous work was done to drive each wheel independently, i.e., control the orientation and speed of each wheel independently. The results have shown that the proposed solution is inefficient. The attention of the human operator becomes focused in a single wheel. In addition, the proposed solution cannot assure that the commands accomplish the physical constrains of the vehicle, resulting in slippage or even in clashes. This work proposes a solution that consists in the control of the vehicle looking at the position of its center of mass and its heading in the world frame. The solution is implemented using a rotational disk to control the vehicle heading and a common analogue joystick to control the vector speed of the center of the mass of the vehicle. The number of degrees of freedom reduces to three, i.e., two angles (vehicle heading and the orientation of the vector speed) and a scalar (the magnitude of the speed vector). This is possible using a kinematic model based on the vehicle Instantaneous Center of Rotation (ICR): a geometric approach where, at each time instant, the vehicle describes a circumference (either with a finite or infinite radius). The inverse of the kinematic model transforms the three input parameters of the center of mass into the four parameters for the wheels, preserving the omni-directional capabilities. The solution is implemented and tested using a HMI with a control disk and an analog joystick with two axis. The control disk was specially designed for this solution and implemented using a programmable micro-controller. In the first set of experiments, the HMI communicates with a computer running a simulator of the CPRHS/CTS, with the vehicle kinematics and dynamics, moving in a map of the ITER buildings. In the second set of experiments, the HMI communicates with a scaled prototype of the CPRHS running in a mock-up scenario to obtain more realistic results. Several type of tests were performed to evaluate the usability of the HMI. Different human operators without knowledge neither experience with this interface were invited to test the HMI. The operators had to drive the vehicle from an initial place to a final destination under the following conditions: with a pre-computed path to help guidance, without any path, with the information of the closest obstacles and without any help. The performance was evaluated using the time duration of the operation, the energy required to perform the described path, the risk of collision and, in case of a pre-computed path, the comparison between paths. In addition, each operator tested the HMI several times to evaluate the performance along consecutive trials. (authors)
42 ENGINEERING↗
Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials
With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a sufficiently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
A Lagrangian dual method for two-stage robust optimization with binary uncertainties
This report presents a new exact method to calculate worst-case parameter realizations in two-stage robust optimization problems with categorical or binary-valued uncertain data. Traditional exact algorithms for these problems, notably Benders decomposition and column-and-constraint generation, compute worst-case parameter realizations by solving mixed-integer bilinear optimization subproblems. However, their numerical solution can be computationally expensive not only due to their resulting large size after reformulating the bilinear terms, but also because decision-independent bounds on their variables are typically unknown. We propose an alternative Lagrangian dual method that circumvents these difficulties and is readily integrated in either algorithm. We specialize the method to problems where the binary parameters switch on or off constraints as these are commonly encountered in applications, and discuss extensions to problems that lack relatively complete recourse and to those with integer recourse. Numerical experiments provide evidence of significant computational improvements over existing methods.
42 ENGINEERING↗
Application of performance portability solutions for GPUs and many-core CPUs to track reconstruction kernels
Next generation High-Energy Physics (HEP) experiments are presented with significant computational challenges, both in terms of data volume and processing power. Using compute accelerators, such as GPUs, is one of the promising ways to provide the necessary computational power to meet the challenge. The current programming models for compute accelerators often involve using architecture-specific programming languages promoted by the hardware vendors and hence limit the set of platforms that the code can run on. Developing software with platform restrictions is especially unfeasible for HEP communities as it takes significant effort to convert typical HEP algorithms into ones that are efficient for compute accelerators. Multiple performance portability solutions have recently emerged and provide an alternative path for using compute accelerators, which allow the code to be executed on hardware from different vendors. We apply several portability solutions, such as Kokkos, SYCL, C++17 std::execution::par and Alpaka, on two mini-apps extracted from the mkFit project: p2z and p2r. These apps include basic kernels for a Kalman filter track fit, such as propagation and update of track parameters, for detectors at a fixed z or fixed r position, respectively. The two mini-apps explore different memory layout formats. We report on the development experience with different portability solutions, as well as their performance on GPUs and many-core CPUs, measured as the throughput of the kernels from different GPU and CPU vendors such as NVIDIA, AMD and Intel.
Kwok, Ka Martin↗
Application of performance portability solutions for GPUs and many-core CPUs to track reconstruction kernels
Next generation High-Energy Physics (HEP) experiments are presented with significant computational challenges, both in terms of data volume and processing power. Using compute accelerators, such as GPUs, is one of the promising ways to provide the necessary computational power to meet the challenge. The current programming models for compute accelerators often involve using architecture-specific programming languages promoted by the hardware vendors and hence limit the set of platforms that the code can run on. Developing software with platform restrictions is especially unfeasible for HEP communities as it takes significant effort to convert typical HEP algorithms into ones that are efficient for compute accelerators. Multiple performance portability solutions have recently emerged and provide an alternative path for using compute accelerators, which allow the code to be executed on hardware from different vendors. We apply several portability solutions, such as Kokkos, SYCL, C++17 std::execution::par, Alpaka, and OpenMP/OpenACC, on two mini-apps extracted from the mkFit project: p2z and p2r. These apps include basic kernels for a Kalman filter track fit, such as propagation and update of track parameters, for detectors at a fixed z or fixed r position, respectively. The two mini-apps explore different memory layout formats. We report on the development experience with different portability solutions, as well as their performance on GPUs and many-core CPUs, measured as the throughput of the kernels from different GPU and CPU vendors such as NVIDIA, AMD and Intel.
Kwok, Ka Hei Martin↗
NeuroCoreX: Brain-Inspired Computing from Code to Circuit
NeuroCoreX is an open-source codebase that enables the implementation of brain-inspired, energy-efficient neuromorphic computing models on FPGA hardware. Designed to support real-time learning, all-to-all neural connectivity, and flexible network architectures, NeuroCoreX offers a hands-on, accessible platform for exploring biologically inspired models of neural computation. It empowers researchers, students, and developers to implement and experiment with adaptive systems—bringing the power of neuromorphic computing to a broader community through a low-cost, scalable, and reconfigurable framework.
Gautam, Ashish [Oak Ridge National Laboratory (ORN↗
Simulations of Quantum Circuits with Approximate Noise using qsim and Cirq
We introduce multinode quantum trajectory simulations with qsim, an open source high performance simulator of quantum circuits. qsim can be used as a backend of Cirq, a Python software library for writing quantum circuits. We present a novel delayed inner product algorithm for quantum trajectories which can result in an order of magnitude speedup for low noise simulation. We also provide tools to use this framework in Google Cloud Platform, with high performance virtual machines in a single mode or multinode setting. Multinode configurations are well suited to simulate noisy quantum circuits with quantum trajectories. Finally, we introduce an approximate noise model for Google's experimental quantum computing platform and compare the results of noisy simulations with experiments for several quantum algorithms on Google's Quantum Computing Service.
Isakov, Sergei V.↗
Investigating Accident Tolerant Fuel Concepts using the BISON Fuel Performance Code
There has been an increased interest in research of accident tolerant fuels (ATF) and claddings for use in commercial reactors ever since the events that occurred at the Fukushima Daiichi nuclear power plant in 2011. The economic impact of these events on the nuclear energy sector is significant. As a result, the United States Department of Energy's Office of Nuclear Energy accelerated research in nuclear fuel concepts with enhanced accident tolerance as part of its Fuel Cycle Research and Development (FCRD) Advanced Fuels Campaign (AFC). A report produced by the AFC entitled Light Water Reactor Accident Tolerant Fuel Performance Metrics outlines a set of metrics that can be used to guide selection of promising ATF concepts. Moreover, the report specifies that a down-selection is to occur in the 2016-2017 time frame, at which time the program will move from a proof-of-concept to a proof-of-principle stage with continued research and development into a small set of concepts. Given the time necessary for comprehensive irradiation experiments and post-irradiation examination, it is impossible to perform a complete set of experiments for material characterization. Therefore, the AFC is utilizing computational analysis tools in an effort to understand the proposed materials under a variety of normal operating and accident conditions. For some time, the DOE's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has been developing computational analysis tools for nuclear fuel simulation. These codes include BISON and Marmot which investigate fuel behavior at the continuum and microstructural scales, respectively. In 2014, NEAMS introduced what it calls High Impact Problems (HIPs) into its program plan. These HIPs are intended to make significant advancements in a particular area of nuclear power research in a short period of time (3 years or less). NEAMS has chosen an ATF project, which emphasizes utilizing BISON and Marmot to model proposed materials, as its first HIP. This summary focuses on the methodology being utilized for investigation of ATF concepts using the BISON fuel performance code. First, we give an overview of the model development for two candidate ATF materials, FeCrAl for cladding and uranium silicide (U{sub 3}Si{sub 2}) for fuel. Then, we present the approach for deciding which simulations are necessary given the importance of such simulations in providing a detailed report into the fuel performance behavior of these materials by the conclusion of the HIP. In absence of experimental data and given the aggressive schedule outlined by the AFC for ATF research and development, computational analysis tools are required. These tools are being used to help guide experiment design and to perform bounding and sensitivity studies to gain valuable information for which experimental data is limited. In support of this effort, models have been incorporated into BISON for simulation of U{sub 3}Si{sub 2} and FeCrAl. Continued material model development and engineering analysis will help address questions related to the performance of these ATF materials under normal operating and accident conditions. (authors)
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
The ICON-A model for direct QBO simulations on GPUs (version icon-cscs:baf28a514)
Abstract. Classical numerical models for the global atmosphere, as used for numerical weather forecasting or climate research, have been developed for conventional central processing unit (CPU) architectures. This hinders the employment of such models on current top-performing supercomputers, which achieve their computing power with hybrid architectures, mostly using graphics processing units (GPUs). Thus also scientific applications of such models are restricted to the lesser computer power of CPUs. Here we present the development of a GPU-enabled version of the ICON atmosphere model (ICON-A), motivated by a research project on the quasi-biennial oscillation (QBO), a global-scale wind oscillation in the equatorial stratosphere that depends on a broad spectrum of atmospheric waves, which originates from tropical deep convection. Resolving the relevant scales, from a few kilometers to the size of the globe, is a formidable computational problem, which can only be realized now on top-performing supercomputers. This motivated porting ICON-A, in the specific configuration needed for the research project, in a first step to the GPU architecture of the Piz Daint computer at the Swiss National Supercomputing Centre and in a second step to the JUWELS Booster computer at the Forschungszentrum Jülich. On Piz Daint, the ported code achieves a single-node GPU vs. CPU speedup factor of 6.4 and allows for global experiments at a horizontal resolution of 5 km on 1024 computing nodes with 1 GPU per node with a turnover of 48 simulated days per day. On JUWELS Booster, the more modern hardware in combination with an upgraded code base allows for simulations at the same resolution on 128 computing nodes with 4 GPUs per node and a turnover of 133 simulated days per day. Additionally, the code still remains functional on CPUs, as is demonstrated by additional experiments on the Levante compute system at the German Climate Computing Center. While the application shows good weak scaling over the tested 16-fold increase in grid size and node count, making also higher resolved global simulations possible, the strong scaling on GPUs is relatively poor, which limits the options to increase turnover with more nodes. Initial experiments demonstrate that the ICON-A model can simulate downward-propagating QBO jets, which are driven by wave–mean flow interaction.
54 ENVIRONMENTAL SCIENCES↗
A comparison of two Stokes ice sheet models applied to the Marine Ice Sheet Model Intercomparison Project for plan view models (MISMIP3d)
Here, we present a comparison of the numerics and simulation results for two "full" Stokes ice sheet models, FELIX-S (Leng et al. 2012) and Elmer/Ice. The models are applied to the Marine Ice Sheet Model Intercomparison Project for plan view models (MISMIP3d). For the diagnostic experiment (P75D) the two models give similar results (< 2 % difference with respect to along-flow velocities) when using identical geometries and computational meshes, which we interpret as an indication of inherent consistencies and similarities between the two models. For the standard (Stnd), P75S, and P75R prognostic experiments, we find that FELIX-S (Elmer/Ice) grounding lines are relatively more retreated (advanced), results that are consistent with minor differences observed in the diagnostic experiment results and that we show to be due to different choices in the implementation of basal boundary conditions in the two models. While we are not able to argue for the relative favorability of either implementation, we do show that these differences decrease with increasing horizontal (i.e., both along- and across-flow) grid resolution and that grounding-line positions for FELIX-S and Elmer/Ice converge to within the estimated truncation error for Elmer/Ice. Stokes model solutions are often treated as an accuracy metric in model intercomparison experiments, but computational cost may not always allow for the use of model resolution within the regime of asymptotic convergence. In this case, we propose that an alternative estimate for the uncertainty in the grounding-line position is the span of grounding-line positions predicted by multiple Stokes models.
54 ENVIRONMENTAL SCIENCES↗
Mixed effects associated with air ingress in graphite channels
The next generation of nuclear power plants, such as Modular High Temperature Gas-Cooled Reactors (MHTGR), have passive safety design features to overcome transients during off-normal operation but it is unproven whether their safety systems will perform as per design requirements. The design and construction of a facility, to investigate the passive safety response of the complete reactor system will require significant resources. Therefore, a practical approach is to improve the understanding of this multi-physics or mixed effect problem in laboratory scale set-ups and computational models. The HTGR related separate effects experiments at academic institutions and other laboratories have been developed to provide validation data and complement computational efforts to identify critical issues related to passive safety design. There are several separate effect experimental studies currently under investigation or recently conducted by several academic institutions in U.S and throughout the world. The High Temperature Test Facility (HTTF) has been constructed at Oregon State University to conduct integral thermal-hydraulics experiments for the development of HTGRs. For Depressurized Conduction Cooling (DCC) experiments in HTTF, a mixture of nitrogen and helium gas is used to study internal natural convection up to 650?C. Similarly many other experimental studies have emphasized on HTGR core and plenum-to-plenum thermal-hydraulic behavior but with inert gases such as nitrogen or non-oxidizing solid substitutes for graphite. There is limited experimental data of mixed oxidation effects upon air ingress in nuclear grade graphite leading changes to thermal properties, heat generation due to chemical reactions and natural convection of air-helium mixture inside core at high temperatures (above 900?C). This work describes a unique experimental set-up developed by authors to conduct these mixed effect experiments. The current work is equally relevant to the designs well known by other names or geometries such as Very High Temperature Reactors (VHTRs) and Pebble Bed Modular Reactors (PBMRs). A common feature of HTGRs with passive safety design is that under certain accident conditions the decay heat is dissipated passively from the core by radiation/conduction/convection heat transport to the surrounding environment. Passive decay heat removal is one of the prime passive safety features of HTGRs and the heat conduction through the internal core region, graphite matrix, to the periphery is one of the major mechanisms of passive safety in HTGRs. The conduction and radiation heat transfer provide long-term heat removal but, during a Depressurized Loss of Forced Coolant (DLOFC) accident, the anticipated break in the coolant system will allow air ingress into the hot core region and can lead to graphite oxidation, which will negatively impact the core thermal behavior. In addition, air will also impact natural circulation of Helium and thus diminish the heat removal rate, which can further increase the graphite temperature. Therefore, both air ingress can eventually give rise to thermal instabilities and then to possible situations for breaching the safety envelope of TRISO fuel. This research summary is organized to present the background on oxidation studies, description of experimental setup and discussion of results in the following sections. (authors)
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
An automatic performance model-based scheduling tool for coupled climate system models
The prediction of the climate system is highly depended on the efficient integration of observations and simulations of the Earth. This is regarded as a canonical example of the cyber-physical system. The climate system model, the simulation engine in this cyber-physical system, is one of most challenging applications in scientific computing. It utilizes the multi-physics simulation that couples multiple components, conducts decadal to millennium simulations, and has long been an important application on supercomputers. However, current climate system models suffer from the inefficient task scheduling methods resulting in an intolerable simulation time. Take the Community Earth System Model (CESM), the most widely used climate system model, as an example, one major reason that CESM suffers from bad performances is the huge overhead to rationally distribute processes among the coupled heterogeneous components. According to the report of NCAR, every percent improvement in CESM performance frees up to the equivalent of $250,000 in computing resources in their scientific experiments. To address such challenge, our paper firstly constructs a lightweight and accurate performance model for effectively capturing and predicting the heterogeneous time-to-solution performance of end-to-end CESM components with a given simulation configuration. Then, based on the performance model, we further propose an efficient scheduling strategy based on rectangular packing method to determine the best process layout among different components, and the process numbers assigned to each component. Our evaluations show that we can achieve 58% average run time reductions on CESM comparing to the widely used sequential process layout for a scale of 144 to 480 cores on typical CPU clusters. And we can save 4 million CPU hours when we conduct one standard scientific experiment (a 2870-year simulation), which equals to save $40,089 with a charge of $0.01 per CPU hour. Meanwhile, 26% extra performance improvements could also be gained in our methods comparing to the heuristic branch and bound algorithm with the guidance of the known curve-fitting performance model.
58 GEOSCIENCES↗
Bentonite buffer under high temperature: laboratory experiments and coupled process modeling
Abstract. Bentonite buffer in a geological repository will be simultaneously heated from decaying radioactive waste and hydrated from the surrounding host rock, triggering complex and coupled THMC (thermal–hydrological–mechanical–chemical) processes. Understanding the THMC behavior of bentonite-based engineered barrier system (EBS) is key to the evaluation and prediction of its long-term performance. Studies on the THMC process have been focused on conditions under 100 ∘C, as most design concepts impose a thermal limit of 100 ∘C in bentonite. Recently, studies under high-temperature conditions have been conducted to evaluate the possibility of raising the thermal limit and expanding the data/knowledge base to increase the confidence level. In this abstract, we present a series of bench-scale laboratory experiments at high temperatures (up to 200 ∘C) and the corresponding modeling work. Two sets of column tests were conducted, and each set consisted of two test columns: a control column undergoing only hydration (non-heated) and an experiment column experiencing both heating and hydration (heated). During the experiment, frequent X-ray computed tomography (CT) images were collected to provide a 3D visualization of the density distribution and present the spatiotemporal evolution of (1) hydration/dehydration, (2) clay swelling/shrinkage, (3) displacement, and (4) mineral precipitation. The two sets of tests differ with respect to several experimental conditions, such as bentonite type, compacted density and water content, water chemistry, and hydration pressure, but the important difference is that the first set used bentonite powder with a dry density of 1.28 g cm−3, whereas the second set used granulated bentonite (mixture of pellets and powder) with a dry density of 1.45–1.5 g cm−3. In both sets of experiments, a comprehensive post-dismantling characterization of bentonite samples was carried out after the column tests had been running for 1.5 years. Comparing non-heated and heated columns, the temperature gradient led to lower degree of homogenization of bentonite after bentonite became fully saturated; comparing the first and second sets, granulated and powdered bentonite exhibited drastically different hydration behavior. A THM model with a 2D axisymmetric grid system was used to interpret the data from the first set of tests. The model considers the combined impact of saturation, fluid pressure, and porosity change due to swelling/compression on the spatiotemporal distribution of bulk density and movement of the thermocouple modules. Observations from the tests help us understand the early perturbation of bentonite buffer under high temperature, and data from these tests improve the calibration of key constitutive hydrological and mechanical models and, therefore, enhance the modeling capability with respect to calculating the long-term evolution of bentonite buffer.
Zheng, Liange↗
Thermodynamics and Reaction Mechanisms of Decomposition of the Simplest Protonated Tripeptide, Triglycine: A Guided Ion Beam and Computational Study
We present a thorough characterization of fragmentations observed in threshold collision-induced dissociation (TCID) experiments of protonated triglycine (H{sup +}GGG) with Xe using a guided ion beam tandem mass spectrometer (GIBMS). Kinetic energy-dependent cross-sections for 10 ionic products are observed and analyzed to provide 0 K barriers for six primary products: [b{sub 2}]{sup +}, [y{sub 1} + 2H]{sup +}, [b{sub 3}]{sup +}, CO loss, [y{sub 2} + 2H]{sup +}, and [a{sub 1}]{sup +}; three secondary products: [a{sub 2}]{sup +}, [a{sub 3}]{sup +}, and [y{sub 2} + 2H – CO]{sup +}; and two tertiary products: high energy [y{sub 1} + 2H]{sup +} and [a{sub 2} – CO]{sup +} after accounting for multiple ion-molecule collisions, internal energy of reactant ions, unimolecular decay rates, competition between channels, and sequential dissociations. Relaxed potential energy surface scans performed at the B3LYP-D3/6-311+G(d,p) level of theory are used to identify transition states (TSs) and intermediates of the six primary and one secondary products. Geometry optimizations and single point energy calculations were performed at several levels of theory. These theoretical energies are compared with experimental energies and are found to give reasonably good agreement, in particular for the M06-2X level of theory. This good agreement between experiment and theory validates the reaction mechanisms explored computationally here and elsewhere and allows identification of the product structures formed at threshold energies. The present work presents the first measurement of absolute experimental threshold energies of important sequence ions and non-sequence ions: [y{sub 1} + 2H]{sup +}, [b{sub 3}]{sup +}, CO loss, [a{sub 1}]{sup +}, and [a{sub 3}]{sup +}, and refines those for [b{sub 2}]{sup +} and [y{sub 2} + 2H]{sup +} previously measured. .
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
A 1D–0D–3D coupled model for simulating blood flow and transport processes in breast tissue
In this work, we present mixed dimensional models for simulating blood flow and transport processes in breast tissue and the vascular tree supplying it. These processes are considered, to start from the aortic inlet to the capillaries and tissue of the breast. Large variations in biophysical properties and flow conditions exist in this system necessitating the use of different flow models for different geometries and flow regimes. In total, we consider four different model types. First, a system of 1D nonlinear hyperbolic partial differential equations (PDEs) is considered to simulate blood flow in larger arteries with highly elastic vessel walls. Second, we assign 1D linearized hyperbolic PDEs to model the smaller arteries with stiffer vessel walls. The third model type consists of ODE systems (0D models). It is used to model the arterioles and peripheral circulation. Finally, homogenized 3D porous media models are considered to simulate flow and transport in capillaries and tissue within the breast volume. Sink terms are used to account for the influence of the venous and lymphatic systems. Combining the four model types, we obtain two different 1D–0D–3D coupled models for simulating blood flow and transport processes: The first model results in a fully coupled 1D–0D–3D model covering the complete path from the aorta to the breast combining a generic arterial network with a patient specific breast network and geometry. The second model is a reduced one based on the separation of the generic and patient specific parts. The information from a calibrated fully coupled model is used as inflow condition for the patient specific sub-model allowing a significant computational cost reduction. Several numerical experiments are conducted to calibrate the generic model parameters and to demonstrate realistic flow simulations compared to existing data on blood flow in the human breast and vascular system. Moreover, we use two different breast vasculature and tissue data sets to illustrate the robustness of our reduced sub-model approach.
multiscale blood flow models↗
Scalable Algorithms for MPI Intergroup Allgather and Allgatherv
MPI intergroup collective communication defines message transfer patterns between two disjoint groups of MPI processes. Such patterns occur in coupled applications, and in modern scientific application workflows, mostly with large data sizes. However, current implementations in MPI production libraries adopt the “root gathering algorithm”, which does not achieve optimal communication transfer time. In this paper, we propose algorithms for the intergroup Allgather and Allgatherv communication operations under single-port communication constraints. Here we implement the new algorithms using MPI point-to-point and standard intra-communicator collective communication functions. We evaluate their performance on the Cori supercomputer at NERSC. Using message sizes per compute node ranging from 64KBytes to 8MBytes, our experiments show significant performance improvements of up to 23.67 times on 256 compute nodes compared with the implementations of production MPI libraries.
97 MATHEMATICS AND COMPUTING↗