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At least 1,099 records · Page 61

Modeling Potential Carbon Monoxide Exposure Due to Operation of a Major Rocket Engine Altitude Test Facility Using Computational Fluid Dynamics

This viewgraph presentation reviews computational fluid dynamics as a tool for modelling the dispersion of carbon monoxide at the Stennis Space Center's A3 Test Stand. The contents include: 1) Constellation Program; 2) Constellation Launch Vehicles; 3) J2X Engine; 4) A-3 Test Stand; 5) Chemical Steam Generators; 6) Emission Estimates; 7) Located in Existing Test Complex; 8) Computational Fluid Dynamics; 9) Computational Tools; 10) CO Modeling; 11) CO Model results; and 12) Next steps.

Blotzer, Michael J.↗

Reconfigurable optical interconnections via dynamic computer-generated holograms

A system is proposed for optically providing one-to-many irregular interconnections, and strength-adjustable many-to-many irregular interconnections which may be provided with strengths (weights) w(sub ij) using multiple laser beams which address multiple holograms and means for combining the beams modified by the holograms to form multiple interconnections, such as a cross-bar switching network. The optical means for interconnection is based on entering a series of complex computer-generated holograms on an electrically addressed spatial light modulator for real-time reconfigurations, thus providing flexibility for interconnection networks for largescale practical use. By employing multiple sources and holograms, the number of interconnection patterns achieved is increased greatly.

Liu, Hua-Kuang↗

Reconfigurable Optical Interconnections Via Dynamic Computer-Generated Holograms

A system is presented for optically providing one-to-many irregular interconnections, and strength-adjustable many-to-many irregular interconnections which may be provided with strengths (weights) w(sub ij) using multiple laser beams which address multiple holograms and means for combining the beams modified by the holograms to form multiple interconnections, such as a cross-bar switching network. The optical means for interconnection is based on entering a series of complex computer-generated holograms on an electrically addressed spatial light modulator for real-time reconfigurations, thus providing flexibility for interconnection networks for large-scale practical use. By employing multiple sources and holograms, the number of interconnection patterns achieved is increased greatly.

Liu, Hua-Kuang↗

Qualitative Fault Isolation of Hybrid Systems: A Structural Model Decomposition-Based Approach

Quick and robust fault diagnosis is critical to ensuring safe operation of complex engineering systems. A large number of techniques are available to provide fault diagnosis in systems with continuous dynamics. However, many systems in aerospace and industrial environments are best represented as hybrid systems that consist of discrete behavioral modes, each with its own continuous dynamics. These hybrid dynamics make the on-line fault diagnosis task computationally more complex due to the large number of possible system modes and the existence of autonomous mode transitions. This paper presents a qualitative fault isolation framework for hybrid systems based on structural model decomposition. The fault isolation is performed by analyzing the qualitative information of the residual deviations. However, in hybrid systems this process becomes complex due to possible existence of observation delays, which can cause observed deviations to be inconsistent with the expected deviations for the current mode in the system. The great advantage of structural model decomposition is that (i) it allows to design residuals that respond to only a subset of the faults, and (ii) every time a mode change occurs, only a subset of the residuals will need to be reconfigured, thus reducing the complexity of the reasoning process for isolation purposes. To demonstrate and test the validity of our approach, we use an electric circuit simulation as the case study.

Hybrid Systems Diagnosis↗

Hybrid quantum-classical approach for coupled-cluster Green's function theory

The three key elements of a quantum simulation are state preparation, time evolution, and measurement. While the complexity scaling of time evolution and measurements are well known, many state preparation methods are strongly system-dependent and require prior knowledge of the system's eigenvalue spectrum. Here, we report on a quantum-classical implementation of the coupled-cluster Green's function (CCGF) method, which replaces explicit ground state preparation with the task of applying unitary operators to a simple product state. While our approach is broadly applicable to many models, we demonstrate it here for the Anderson impurity model (AIM). The method requires a number of T gates that grows as O ( N 5 ) per time step to calculate the impurity Green's function in the time domain, where N is the total number of energy levels in the AIM. Since the number of T gates is analogous to the computational time complexity of a classical simulation, we achieve an order of magnitude improvement over a classical CCGF calculation of the same order, which requires O ( N 6 ) computational resources per time step.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Study of sensor spectral responses and data processing algorithms and architectures for onboard feature identification

A computational model of the deterministic and stochastic processes involved in remote sensing is used to study spectral feature identification techniques for real-time onboard processing of data acquired with advanced earth-resources sensors. Preliminary results indicate that: Narrow spectral responses are advantageous; signal normalization improves mean-square distance (MSD) classification accuracy but tends to degrade maximum-likelihood (MLH) classification accuracy; and MSD classification of normalized signals performs better than the computationally more complex MLH classification when imaging conditions change appreciably from those conditions during which reference data were acquired. The results also indicate that autonomous categorization of TM signals into vegetation, bare land, water, snow and clouds can be accomplished with adequate reliability for many applications over a reasonably wide range of imaging conditions. However, further analysis is required to develop computationally efficient boundary approximation algorithms for such categorization.

Huck, F. O.↗

Using Numba for GPU acceleration of Neutron Beamline Digital Twins

Digital twins of neutron instruments using Monte Carlo ray tracing have proven to be useful in neutron data analysis and verifying instrument and sample designs. However, these simulations can become quite complex and computationally demanding with tens of billions of neutrons. In this paper, we present a GPU accelerated version of MCViNE using Python and Numba to balance user extensibility with performance. Numba is an open-source just-in-time (JIT) compiler for Python using LLVM to generate efficient machine code for CPUs and GPUs with NVIDIA CUDA. The JIT nature of Numba allowed complex instrument kernels to be generated easily. Initial simulations have shown a speedup between 200-1000x over the original CPU implementation. The performance gain with Numba enables more sophisticated data analysis and impacts neutron scattering science and instrument design.

Kendrick, Coleman↗

Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition

Here, in this work, we provide a nuanced view of electron correlation in the context of transition metal complexes, reconciling computational characterization via spin and spatial symmetry breaking in single-reference methods with qualitative concepts from ligand-field and molecular orbital theories. These insights provide the tools to reliably diagnose the multi-reference character, and our analysis reveals that while strong (i.e., static) correlation can be found in linear molecules (e.g., diatomics) and weakly bound and antiferromagnetically coupled (monometal-noninnocent ligand or multi-metal) complexes, it is rarely found in the ground-states of mono-transition-metal complexes. This leads to a picture of static correlation that is no more complex for transition metals than it is, e.g., for organic biradicaloids. In contrast, the ability of organometallic species to form more complex interactions, involving both ligand-to-metal σ-donation and metal-to-ligand π-backdonation, places a larger burden on a theory's treatment of dynamic correlation. We hypothesize that chemical bonds in which inter-electron pair correlation is non-negligible cannot be adequately described by theories using MP2 correlation energies and indeed find large errors vs experiment for carbonyl-dissociation energies from double-hybrid density functionals. A theory's description of dynamic correlation (and to a less important extent, delocalization error), which affects relative spin-state energetics and thus spin symmetry breaking, is found to govern the efficacy of its use to diagnose static correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

GAHLS: an optimized graph analytics based high level synthesis framework

The urgent need for low latency, high-compute and low power on-board intelligence in autonomous systems, cyber-physical systems, robotics, edge computing, evolvable computing, and complex data science calls for determining the optimal amount and type of specialized hardware together with reconfigurability capabilities. With these goals in mind, we propose a novel comprehensive graph analytics based high level synthesis (GAHLS) framework that efficiently analyzes complex high level programs through a combined compiler-based approach and graph theoretic optimization and synthesizes them into message passing domain-specific accelerators. This GAHLS framework first constructs a compiler-assisted dependency graph (CaDG) from low level virtual machine (LLVM) intermediate representation (IR) of high level programs and converts it into a hardware friendly description representation. Next, the GAHLS framework performs a memory design space exploration while account for the identified computational properties from the CaDG and optimizing the system performance for higher bandwidth. The GAHLS framework also performs a robust optimization to identify the CaDG subgraphs with similar computational structures and aggregate them into intelligent processing clusters in order to optimize the usage of underlying hardware resources. Finally, the GAHLS framework synthesizes this compressed specialized CaDG into processing elements while optimizing the system performance and area metrics. Evaluations of the GAHLS framework on several real-life applications (e.g., deep learning, brain machine interfaces) demonstrate that it provides 14.27× performance improvements compared to state-of-the-art approaches such as LegUp 6.2.

97 MATHEMATICS AND COMPUTING↗

Dynamic Load Balancing for Computational Plasticity on Parallel Computers

The simulation of the computational plasticity on a complex structure remains a formidable computational task, especially when a highly nonlinear, complex material model was used. It appears that the computational requirements for a such problem can only be satisfied by massively parallel architectures. In order to effectively harness the tremendous computational power provided by such architectures, it is imperative to investigate and to study the algorithmic and implementation issues pertaining to dynamic load balancing for computational plasticity on a highly parallel, distributed-memory, multiple-instruction, multiple-data computers. This paper will measure the effectiveness of the algorithms developed in handling the dynamic load balancing.

Pramono, Eddy↗

NASCAP, a three-dimensional Charging Analyzer Program for complex spacecraft

A computer code, NASCAP (NASA Charging Analyzer Program), has been developed by Systems, Science and Software under contract to NASA-LeRC to simulate the charging of a complex spacecraft in geosynchronous orbit. The capabilities of the NASCAP code include a fully three-dimensional solution of Poisson's equation about an object having considerable geometrical and material complexity, particle tracking, shadowing in sunlight, calculation of secondary emission, backscatter and photoemission, and graphical output. A model calculation shows how the NASCAP code may be used to improve our understanding of the spacecraft-plasma interaction.

Katz, I.↗

MO-G-BRF-01: BEST IN PHYSICS (JOINT IMAGING-THERAPY) - Sensitivity of PET-Based Texture Features to Respiratory Motion in Non-Small Cell Lung Cancer (NSCLC)

Purpose: PET-based texture features are used to quantify tumor heterogeneity due to their predictive power in treatment outcome. We investigated the sensitivity of texture features to tumor motion by comparing whole body (3D) and respiratory-gated (4D) PET imaging. Methods: Twenty-six patients (34 lesions) received 3D and 4D [F-18]FDG-PET scans before chemo-radiotherapy. The acquired 4D data were retrospectively binned into five breathing phases to create the 4D image sequence. Four texture features (Coarseness, Contrast, Busyness, and Complexity) were computed within the the physician-defined tumor volume. The relative difference (δ) in each measure between the 3D- and 4D-PET imaging was calculated. Wilcoxon signed-rank test (p<0.01) was used to determine if δ was significantly different from zero. Coefficient of variation (CV) was used to determine the variability in the texture features between all 4D-PET phases. Pearson correlation coefficient was used to investigate the impact of tumor size and motion amplitude on δ. Results: Significant differences (p<<0.01) between 3D and 4D imaging were found for Coarseness, Busyness, and Complexity. The difference for Contrast was not significant (p>0.24). 4D-PET increased Busyness (∼20%) and Complexity (∼20%), and decreased Coarseness (∼10%) and Contrast (∼5%) compared to 3D-PET. Nearly negligible variability (CV=3.9%) was found between the 4D phase bins for Coarseness and Complexity. Moderate variability was found for Contrast and Busyness (CV∼10%). Poor correlation was found between the tumor volume and δ for the texture features (R=−0.34−0.34). Motion amplitude had moderate impact on δ for Contrast and Busyness (R=−0.64− 0.54) and no impact for Coarseness and Complexity (R=−0.29−0.17). Conclusion: Substantial differences in textures were found between 3D and 4D-PET imaging. Moreover, the variability between phase bins for Coarseness and Complexity was negligible, suggesting that similar quantification can be obtained from all phases. Texture features, blurred out by respiratory motion during 3D-PET acquisition, can be better resolved by 4D-PET imaging with any phase.

60 APPLIED LIFE SCIENCES↗

Projective toric polynomial generators in the unitary cobordism ring

According to Milnor and Novikov's classical result, the unitary cobordism ring is isomorphic to a graded polynomial ring with countably many generators: Ω{sub ∗}{sup U}≃Z[a{sub 1},a{sub 2},…], deg(a{sub i})=2i. In this paper we solve the well-known problem of constructing geometric representatives for the a{sub i} among smooth projective toric varieties, a{sub n}=[X{sup n}], dim{sub C} X{sup n}=n. Our proof uses a family of equivariant modifications (birational isomorphisms) B{sub k}(X)→X of an arbitrary complex manifold X of complex dimension n (n≥2, k=0,…,n−2). The key fact is that the change of the Milnor number under these modifications depends only on the dimension n and the number k and does not depend on the manifold X itself. Bibliography: 22 titles. (paper)

97 MATHEMATICS AND COMPUTING↗

A finite element approach for solution of the 3D Euler equations

Prediction of thermal deformations and stresses has prime importance in the design of the next generation of high speed flight vehicles. Aerothermal load computations for complex three-dimensional shapes necessitate development of procedures to solve the full Navier-Stokes equations. This paper details the development of a three-dimensional inviscid flow approach which can be extended for three-dimensional viscous flows. A finite element formulation, based on a Taylor series expansion in time, is employed to solve the compressible Euler equations. Model generation and results display are done using a commercially available program, PATRAN, and vectorizing strategies are incorporated to ensure computational efficiency. Sample problems are presented to demonstrate the validity of the approach for analyzing high speed compressible flows.

Thornton, E. A.↗

Generalized fractional approach to solving partial differential equations with arbitrary dispersion relations

The dynamics of physical systems are typically modeled by partial differential equations (PDEs). Because of the complexity in physical systems, PDE models rely on approximations or limiting cases. To model the full complexity of physical systems, it is necessary to use multiscale approaches where appropriate models are used at each level. Alternatively, complexity can be directly tackled by fractional integrodifferential equations that must be derived for each system. Here, we argue that complexity can be restored in PDEs by describing them from a fractional calculus perspective. Rather than deriving a fractional integrodifferential equation, we reinterpret the dispersion relation of the system by use of the Riesz definition, which contains the required information relating the energy and momentum space of the system and thus fully describes their dynamics. The approach is demonstrated by two examples: the Landau–Lifshitz equation in a 1D ferromagnetic chain and a modified KdV equation supporting surface gravity waves or Euler dispersion. The presented approach is applicable to fluids, soft matter, and solid-state matter and can be readily generalized to higher dimensions and more complex systems. While numerical calculations are needed to determine the fractional operator, the approach is analytical and can be utilized to determine analytical solutions and investigate nonlinear problems.

97 MATHEMATICS AND COMPUTING↗

Meso- to microscale modeling of atmospheric stability effects on wind turbine wake behavior in complex terrain

Abstract. Terrain-induced flow phenomena modulate wind turbine performance and wake behavior in ways that are not adequately accounted for in typical wind turbine wake and wind plant design models. In this work, we simulate flow over two parallel ridges with a wind turbine on one of the ridges, focusing on conditions observed during the Perdigão field campaign in 2017. Two case studies are selected to be representative of typical flow conditions at the site, including the effects of atmospheric stability: a stable case where a mountain wave occurs (as in ∼ 50 % of the nights observed) and a convective case where a recirculation zone forms in the lee of the ridge with the turbine (as occurred over 50 % of the time with upstream winds normal to the ridgeline). We use the Weather Research and Forecasting Model (WRF), dynamically downscaled from the mesoscale (6.75 km resolution) to microscale large-eddy simulation (LES) at 10 m resolution, where a generalized actuator disk (GAD) wind turbine parameterization is used to simulate turbine wakes. We compare the WRF–LES–GAD model results to data from meteorological towers, lidars, and a tethered lifting system, showing good qualitative and quantitative agreement for both case studies. Significantly, the wind turbine wake shows different amounts of vertical deflection from the terrain and persistence downstream in the two stability regimes. In the stable case, the wake follows the terrain along with the mountain wave and deflects downwards by nearly 100 m below hub height at four rotor diameters downstream. In the convective case, the wake deflects above the recirculation zone over 40 m above hub height at the same downstream distance. Overall, the WRF–LES–GAD model is able to capture the observed behavior of the wind turbine wakes, demonstrating the model's ability to represent wakes over complex terrain for two distinct and representative atmospheric stability classes, and, potentially, to improve wind turbine siting and operation in hilly landscapes.

17 WIND ENERGY↗

Collaborative Project: Building improved optimized parameter estimation algorithms to improve methane and nitrogen fluxes in a climate model

Soils in natural and managed ecosystems and wetlands are well known sources of methane, nitrous oxides, and reactive nitrogen gases, but the magnitudes of gas flux to the atmosphere are still poorly constrained. Thus, the reasons for the large increases in atmospheric concentrations of methane and nitrous oxide since the preindustrial time period are not well understood. The low atmospheric concentrations of methane and nitrous oxide, despite being more potent greenhouse gases than carbon dioxide, complicate empirical studies to provide explanations. In addition to climate concerns, the emissions of reactive nitrogen gases from soils are important to the changing nitrogen balance in the earth system, subject to human management, and may change substantially in the future. Thus improved modeling of the emission fluxes of these species from the land surface is important. Currently, there are emission modules for methane and some nitrogen species in the Community Earth System Model’s Community Land Model (CLM-ME/N); however, there are large uncertainties and problems in the simulations, resulting in coarse estimates. In this proposal, we seek to improve these emission modules by combining state-of-the-art process modules for emissions, available data, and new optimization methods. In earth science problems, we often have substantial data and knowledge of processes in disparate systems, and thus we need to combine data and a general process level understanding into a model for projections of future climate that are as accurate as possible. The best methodologies for optimization of parameters in earth system models are still being developed. In this proposal we will develop and apply surrogate algorithms that a) were especially developed for computationally expensive simulations like CLM-ME/N models; b) were (in the earlier surrogate optimization Stochastic RBF) demonstrated to perform very well on computationally expensive complex partial differential equations in earth science with limited numbers of simulations; and, c) will be (as part of the proposed research) significantly improved both by adding asynchronous parallelism, early truncation of unsuccessful simulations, and the improvement of both serial and parallel performance by the use of derivative and sensitivity information from global and local surrogate approximations S(x) . The algorithm development and testing will be focused on the CLM-ME/N model application, but the methods are general and are expected to also perform well on optimization for parameter estimation of other climate models and other classes of continuous multimodal optimization problems arising from complex simulation models. In addition, this proposal will compile available datasets of emissions of methane, nitrous oxides and reactive nitrogen species and develop protocols for site level comparisons with the CLM-ME/N. Once the model parameters are optimized against site level data, the model will be simulated at the global level and compared to atmospheric concentration measurements for the current climate, and future emissions will be estimated using climate change as simulated by the CESM. This proposal combines experts in earth system modeling, optimization, computer science, and process level understanding of soil gas emissions in an interdisciplinary team in order to improve the modeling of methane and nitrogen gas emissions. This proposal thus meets the requirements of the SciDAC RFP, by integrating state-of-the-art computer science and earth system to build an improved earth system model.

54 ENVIRONMENTAL SCIENCES↗

Numerical simulation of turbulence in the presence of shear

The numerical calculations are presented of the large eddy structure of turbulent flows, by use of the averaged Navier-Stokes equations, where averages are taken over spatial regions small compared to the size of the computational grid. The subgrid components of motion are modeled by a local eddy-viscosity model. A new finite-difference scheme is proposed to represent the nonlinear average advective term which has fourth-order accuracy. This scheme exhibits several advantages over existing schemes with regard to the following: (1) the scheme is compact as it extends only one point away in each direction from the point to which it is applied; (2) it gives better resolution for high wave-number waves in the solution of Poisson equation, and (3) it reduces programming complexity and computation time. Examples worked out in detail are the decay of isotropic turbulence, homogeneous turbulent shear flow, and homogeneous turbulent shear flow with system rotation.

Shaanan, S.↗