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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Mitigation of Nacelle/Pylon Wake on the High-Lift Common Research Model Using a Nacelle Chine

A 10% scale, high-lift version of the Common Research Model (CRM-HL) was tested in the NASA Langley Research Center 14-by22-Foot Subsonic Tunnel. The focus of the wind tunnel test campaign was to assess the feasibility of active flow control (AFC) on the simplified CRM-HL configuration. The modular design of the CRM-HL model enabled the testing of the conventional CRM-HL version to establish a benchmark for the AFC research. The wind tunnel model has the capability of being tested with and without the engine nacelle/pylon for comparison. The wind tunnel investigation included the acquisition of force and moment data, steady pressure data, as well as surface flow visualization using minitufts. For some select cases, numerical simulations were performed to aid in understanding the wind tunnel data. Wind tunnel measurements indicated a lift degradation of the conventional CRM-HL at high angles of attack. The surface flow visualization with fluorescent minitufts revealed that the lift degradation is due to flow separation caused by the nacelle/pylon wake on the inboard wing. The wake and the consequent flow separation were successfully mitigated using a nacelle chine installed on the inboard side of the engine nacelle.

Mehti Koklu↗
DOE OSTI2011

SERVER DEVELOPMENT FOR NSLS-II PHYSICS APPLICATIONS AND PERFORMANCE ANALYSIS

The beam commissioning software framework of NSLS-II project adopts a client/server based architecture to replace the more traditional monolithic high level application approach. The server software under development is available via an open source sourceforge project named epics-pvdata, which consists of modules pvData, pvAccess, pvIOC, and pvService. Examples of two services that already exist in the pvService module are itemFinder, and gather. Each service uses pvData to store in-memory transient data, pvService to transfer data over the network, and pvIOC as the service engine. The performance benchmarking for pvAccess and both gather service and item finder service are presented in this paper. The performance comparison between pvAccess and Channel Access are presented also. For an ultra low emittance synchrotron radiation light source like NSLS II, the control system requirements, especially for beam control are tight. To control and manipulate the beam effectively, a use case study has been performed to satisfy the requirement and theoretical evaluation has been performed. The analysis shows that model based control is indispensable for beam commissioning and routine operation. However, there are many challenges such as how to re-use a design model for on-line model based control, and how to combine the numerical methods for modeling of a realistic lattice with the analytical techniques for analysis of its properties. To satisfy the requirements and challenges, adequate system architecture for the software framework for beam commissioning and operation is critical. The existing traditional approaches are self-consistent, and monolithic. Some of them have adopted a concept of middle layer to separate low level hardware processing from numerical algorithm computing, physics modelling, data manipulating and plotting, and error handling. However, none of the existing approaches can satisfy the requirement. A new design has been proposed by introducing service oriented architecture technology, and client interface is undergoing. The design and implementation adopted a new EPICS implementation, namely epics-pvdata [9], which is under active development. The implementation of this project under Java is close to stable, and binding to other language such as C++ and/or Python is undergoing. In this paper, we focus on the performance benchmarking and comparison for pvAccess and Channel Access, the performance evaluation for 2 services, gather and item finder respectively.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

State predictive information bottleneck

We report the ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics simulations is heavily dependent on the knowledge of a low-dimensional manifold (parameterized by a reaction coordinate or RC) that typically distinguishes between relevant metastable states, and which captures the relevant slow dynamics of interest. Methods based on machine learning and artificial intelligence have been proposed over the years to deal with learning such low-dimensional manifolds, but they are often criticized for a disconnect from more traditional and physically interpretable approaches. To deal with such concerns, in this work we propose a deep learning based state predictive information bottleneck approach to learn the RC from high-dimensional molecular simulation trajectories. We demonstrate analytically and numerically how the RC learnt in this approach is connected to the committor in chemical physics and can be used to accurately identify transition states. A crucial hyperparameter in this approach is the time delay or how far into the future the algorithm should make predictions about. Through careful comparisons for benchmark systems, we demonstrate that this hyperparameter choice gives useful control over how coarse-grained we want the metastable state classification of the system to be. We thus believe that this work represents a step forward in systematic application of deep learning based ideas to molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Reduced Order Modeling for Prediction and Control of Large-Scale Systems.

This report describes work performed from June 2012 through May 2014 as a part of a Sandia Early Career Laboratory Directed Research and Development (LDRD) project led by the first author. The objective of the project is to investigate methods for building stable and efficient proper orthogonal decomposition (POD)/Galerkin reduced order models (ROMs): models derived from a sequence of high-fidelity simulations but having a much lower computational cost. Since they are, by construction, small and fast, ROMs can enable real-time simulations of complex systems for onthe- spot analysis, control and decision-making in the presence of uncertainty. Of particular interest to Sandia is the use of ROMs for the quantification of the compressible captive-carry environment, simulated for the design and qualification of nuclear weapons systems. It is an unfortunate reality that many ROM techniques are computationally intractable or lack an a priori stability guarantee for compressible flows. For this reason, this LDRD project focuses on the development of techniques for building provably stable projection-based ROMs. Model reduction approaches based on continuous as well as discrete projection are considered. In the first part of this report, an approach for building energy-stable Galerkin ROMs for linear hyperbolic or incompletely parabolic systems of partial differential equations (PDEs) using continuous projection is developed. The key idea is to apply a transformation induced by the Lyapunov function for the system, and to build the ROM in the transformed variables. It is shown that, for many PDE systems including the linearized compressible Euler and linearized compressible Navier-Stokes equations, the desired transformation is induced by a special inner product, termed the “symmetry inner product”. Attention is then turned to nonlinear conservation laws. A new transformation and corresponding energy-based inner product for the full nonlinear compressible Navier-Stokes equations is derived, and it is demonstrated that if a Galerkin ROM is constructed in this inner product, the ROM system energy will be bounded in a way that is consistent with the behavior of the exact solution to these PDEs, i.e., the ROM will be energy-stable. The viability of the linear as well as nonlinear continuous projection model reduction approaches developed as a part of this project is evaluated on several test cases, including the cavity configuration of interest in the targeted application area. In the second part of this report, some POD/Galerkin approaches for building stable ROMs using discrete projection are explored. It is shown that, for generic linear time-invariant (LTI) systems, a discrete counterpart of the continuous symmetry inner product is a weighted L2 inner product obtained by solving a Lyapunov equation. This inner product was first proposed by Rowley et al., and is termed herein the “Lyapunov inner product“. Comparisons between the symmetry inner product and the Lyapunov inner product are made, and the performance of ROMs constructed using these inner products is evaluated on several benchmark test cases. Also in the second part of this report, a new ROM stabilization approach, termed “ROM stabilization via optimization-based eigenvalue reassignment“, is developed for generic LTI systems. At the heart of this method is a constrained nonlinear least-squares optimization problem that is formulated and solved numerically to ensure accuracy of the stabilized ROM. Numerical studies reveal that the optimization problem is computationally inexpensive to solve, and that the new stabilization approach delivers ROMs that are stable as well as accurate. Summaries of “lessons learned“ and perspectives for future work motivated by this LDRD project are provided at the end of each of the two main chapters.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

Preliminary Computational Analysis of the (HIRENASD) Configuration in Preparation for the Aeroelastic Prediction Workshop

This paper presents preliminary computational aeroelastic analysis results generated in preparation for the first Aeroelastic Prediction Workshop (AePW). These results were produced using FUN3D software developed at NASA Langley and are compared against the experimental data generated during the HIgh REynolds Number Aero- Structural Dynamics (HIRENASD) Project. The HIRENASD wind-tunnel model was tested in the European Transonic Windtunnel in 2006 by Aachen University0s Department of Mechanics with funding from the German Research Foundation. The computational effort discussed here was performed (1) to obtain a preliminary assessment of the ability of the FUN3D code to accurately compute physical quantities experimentally measured on the HIRENASD model and (2) to translate the lessons learned from the FUN3D analysis of HIRENASD into a set of initial guidelines for the first AePW, which includes test cases for the HIRENASD model and its experimental data set. This paper compares the computational and experimental results obtained at Mach 0.8 for a Reynolds number of 7 million based on chord, corresponding to the HIRENASD test conditions No. 132 and No. 159. Aerodynamic loads and static aeroelastic displacements are compared at two levels of the grid resolution. Harmonic perturbation numerical results are compared with the experimental data using the magnitude and phase relationship between pressure coefficients and displacement. A dynamic aeroelastic numerical calculation is presented at one wind-tunnel condition in the form of the time history of the generalized displacements. Additional FUN3D validation results are also presented for the AGARD 445.6 wing data set. This wing was tested in the Transonic Dynamics Tunnel and is commonly used in the preliminary benchmarking of computational aeroelastic software.

Chwalowski, Pawel↗
DOE OSTI2012

Development of one-dimensional computational fluid dynamics code 'GFLOW' for groundwater flow and contaminant transport analysis

Prediction of groundwater movement and contaminant transport in soil is an important problem in many branches of science and engineering. This includes groundwater hydrology, environmental engineering, soil science, agricultural engineering and also nuclear engineering. Specifically, in nuclear engineering it is applicable in the design of spent fuel storage pools and waste management sites in the nuclear power plants. Ground water modeling involves the simulation of flow and contaminant transport by groundwater flow. In the context of contaminated soil and groundwater system, numerical simulations are typically used to demonstrate compliance with regulatory standard. A one-dimensional Computational Fluid Dynamics code GFLOW had been developed based on the Finite Difference Method for simulating groundwater flow and contaminant transport through saturated and unsaturated soil. The code is validated with the analytical model and the benchmarking cases available in the literature. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2010

Well-balanced Component-wise Scheme for Shallow Water System

This paper presents a well-balanced numerical scheme for solving free surface flows involving wetting and drying. The proposed algorithm combines a component-wise approach with hydrostatic reconstruction strategy to compute flows over wet or dry surfaces and to satisfy the steady state condition of still water. The robustness of the proposed scheme is verified under several benchmark hydraulic tests.

42 ENGINEERING↗
DOE OSTI2013

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

We present a linear-scaling symmetry-adapted perturbation theory (SAPT) method that is based on an atomic orbital (AO) formulation of zeroth-order SAPT (SAPT0). The non-dispersive terms are realized with linear-scaling cost using both the continuous fast multipole method (CFMM) and the linear exchange (LinK) approach for integral contractions as well as our efficient Laplace-based coupled-perturbed self-consistent field method (DL-CPSCF) for evaluating response densities. The reformulation of the dispersion term is based on our linear-scaling AO Møller-Plesset second-order perturbation theory (AO-MP2) method, that uses our recently introduced QQR-type screening [S. A. Maurer, D. S. Lambrecht, J. Kussmann, and C. Ochsenfeld, J. Chem. Phys. 138, 014101 (2013)] for preselecting numerically significant energy contributions. Similar to scaled opposite-spin MP2, we neglect the exchange-dispersion term in SAPT and introduce a scaling factor for the dispersion term, which compensates for the error and at the same time accounts for basis set incompleteness effects and intramonomer correlation. We show in extensive benchmark calculations that the new scaled-dispersion (sd-)SAPT0 approach provides reliable results for small and large interacting systems where the results with a small 6-31G** basis are roughly comparable to supermolecular MP2 calculations in a triple-zeta basis. The performance of our method is demonstrated with timings on cellulose fragments, DNA systems, and cutouts of a protein-ligand complex with up to 1100 atoms on a single computer core.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A Positive Asymptotic-Preserving Scheme for Linear Kinetic Transport Equations

We present a positive- and asymptotic-preserving numerical scheme for solving linear kinetic transport equations that relax to a diffusive equation in the limit of infinite scattering. The proposed scheme is developed using a standard spectral angular discretization and a classical micro-macro decomposition. The three main ingredients are a semi-implicit temporal discretization, a dedicated finite difference spatial discretization, and realizability limiters in the angular discretization. Under mild assumptions, the scheme becomes a consistent numerical discretization for the limiting diffusion equation when the scattering cross-section tends to infinity. The scheme also preserves positivity of the particle concentration on the space-time mesh and therefore fixes a common defect of spectral angular discretizations. The scheme is tested on the well-known line source benchmark problem with the usual uniform material medium as well as a medium composed of different materials that are arranged in a checkerboard pattern. We also tested the scheme on a Riemann problem with a nonuniform material medium. The observed order of space-time accuracy of the proposed scheme is reported.

nite difference methods↗
DOE OSTI2016

Studies of QCD structure in high-energy collisions

”Studies of QCD structure in high-energy collisions” is a research project in theoretical particle physics at Southern Methodist University funded by US DOE Award DE-SC0013681. The award furnished bridge funding for one year (2015/04/15-2016/03/31) between the periods funded by Nadolsky’s DOE Early Career Research Award DE-SC0003870 (in 2010-2015) and a DOE grant DE-SC0010129 for SMU Department of Physics (starting in April 2016). The primary objective of the research is to provide theoretical predictions for Run-2 of the CERN Large Hadron Collider (LHC). The LHC physics program relies on state-of-the-art predictions in the field of quantum chromodynamics. The main effort of our group went into the global analysis of parton distribution functions (PDFs) employed by the bulk of LHC computations. Parton distributions describe internal structure of protons during ultrarelivistic collisions. A new generation of CTEQ parton distribution functions (PDFs), CT14, was released in summer 2015 and quickly adopted by the HEP community. The new CT14 parametrizations of PDFs were obtained using benchmarked NNLO calculations and latest data from LHC and Tevatron experiments. The group developed advanced methods for the PDF analysis and estimation of uncertainties in LHC predictions associated with the PDFs. We invented and refined a new ’meta-parametrization’ technique that streamlines usage of PDFs in Higgs boson production and other numerous LHC processes, by combining PDFs from various groups using multivariate stochastic sampling. In 2015, the PDF4LHC working group recommended to LHC experimental collaborations to use ’meta-parametrizations’ as a standard technique for computing PDF uncertainties. Finally, to include new QCD processes into the global fits, our group worked on several (N)NNLO calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Quantifying How Density Gradients and Front Curvature Affect Carbon Detonation Strength during SNe Ia

Accurately reproducing the physics behind the detonations of SNe Ia and the resultant nucleosynthetic yields is important for interpreting observations of spectra and remnants. The scales of the processes involved span orders of magnitudes, making the problem computationally impossible to ever fully resolve in full-star simulations in the present and near future. In the lower density regions of the star, the curvature of the detonation front will slow the detonation, affecting the production of intermediate mass elements. We find that shock strengthening due to the density gradient present in the outer layers of the progenitor is essential for understanding the nucleosynthesis there, with burning extending well below the density at which a steady-state detonation is extinct. We show that a complete reaction network is not sufficient to obtain physical detonations at high densities and modest resolution due to numerical mixing at the unresolved reaction front. At low densities, below 6 × 10 5 g cm -3 , it is possible to achieve high enough resolution to separate the shock and the reaction region, and the abundance structure predicted by fully resolved quasi-steady-state calculations is obtained. For our best current benchmark yields, we utilize a method in which the unresolved portion of Lagrangian histories are reconstructed based on fully resolved quasi-steady-state detonation calculations. These computations demonstrate that under-resolved simulations agree approximately, ~10% in post-shock values of temperature, pressure, density, and abundances, with expected detonation structures sufficiently far from the under-resolved region, but that there is still room for some improvement in the treatment of subgrid reactions in the hydrodynamics to before better than 1% can be achieved at all densities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Modeling of tungsten filament in gas discharge in H - ion source

Sources of negative ions such as H - are essential elements of proton accelerators and tokamaks. They have limited lifetime. The replacement of an ion source is a costly process causing delays in the operation of the entire machine. The hot tungsten filament is the key element that limits the lifetime of the H - ion source at the Los Alamos Neutron Science Center (LANSCE) facility. An accurate model, which describes the filament physics and provides a reliable estimate on its lifetime, may significantly improve the operation of the facility. In this report we describe such a model, including a comprehensive list of relevant physical processes from first principles. The model can be used to describe different regimes of operation using diagnostics data as input parameters. It has been benchmarked against the data collected during the production cycle at LANSCE and shows good agreement with experimental data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

A mass conserving level set method for detailed numerical simulation of liquid atomization

An improved mass conserving level set method for detailed numerical simulations of liquid atomization is developed to address the issue of mass loss in the existing level set method. This method introduces a mass remedy procedure based on the local curvature at the interface, and in principle, can ensure the absolute mass conservation of the liquid phase in the computational domain. Three benchmark cases, including Zalesak's disk, a drop deforming in a vortex field, and the binary drop head-on collision, are simulated to validate the present method, and the excellent agreement with exact solutions or experimental results is achieved. It is shown that the present method is able to capture the complex interface with second-order accuracy and negligible additional computational cost. The present method is then applied to study more complex flows, such as a drop impacting on a liquid film and the swirling liquid sheet atomization, which again, demonstrates the advantages of mass conservation and the capability to represent the interface accurately.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

A multi-dimensional Vlasov-Fokker-Planck code for arbitrarily anisotropic high-energy-density plasmas

To study the kinetic physics of High-Energy-Density Laboratory Plasmas, we have developed the parallel relativistic 2D3P Vlasov-Fokker-Planck code Oshun. The numerical scheme uses a Cartesian mesh in configuration-space and incorporates a spherical harmonic expansion of the electron distribution function in momentum-space. The expansion is truncated such that the necessary angular resolution of the distribution function is retained for a given problem. Finite collisionality causes rapid decay of the high-order harmonics, thereby providing a natural truncation mechanism for the expansion. The code has both fully explicit and implicit field-solvers and employs a linearized Fokker-Planck collision operator. Oshun has been benchmarked against well-known problems, in the highly kinetic limit to model collisionless relativistic instabilities, and in the hydrodynamic limit to recover transport coefficients. The performance of the code, its applicability, and its limitations are discussed in the context of simple problems with relevance to inertial fusion energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Coordinate parameterisation and spectral method optimisation for Beltrami field solver in stellarator geometry

The numerical solution of the stepped pressure equilibrium (Hudson et al 2012 Phys. Plasmas 19 112502) requires a fast and robust solver to obtain the Beltrami field in three-dimensional geometry such as stellarators. The spectral method implemented in the stepped pressure equilibrium code (SPEC) is efficient when the domain is a hollow torus, but ill-conditioning of the discretised linear equations occurs in the (solid) toroid due to the artificially singular coordinate parameterisation near the axis. Here, we propose an improved choice for the reference axis to prevent coordinates surfaces from overlapping. Then, we examine the parity and asymptotics of the magnetic vector potential near the axis and suggest the use of recombined and rescaled Zernike radial basis functions. The maximum relative error in the magnetic field of the Wendelstein 7-X geometry is shown to reach 10 –9 at high resolution in a series of convergence tests and benchmarks against the boundary integral equation solver for Taylor states. The new method is also reported to significantly improve the accuracy of multi-volume SPEC calculations. A comparison between free-boundary SPEC and the analytical Dommaschk potential is presented with higher-than-usual Fourier resolution. It is illustrated that we are able to resolve low amplitude current sheets when an interface is placed where there is no flux surface in the analytic solution. This was previously concealed because of insufficient numerical resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Accuracy and efficiency in computing electrostatic potential for an ion channel model in layered dielectric/electrolyte media

This paper will investigate the numerical accuracy and efficiency in computing the electrostatic potential for a finite-height cylinder, used in an explicit/implicit hybrid solvation model for ion channel and embedded in a layered dielectric/electrolyte medium representing a biological membrane and ionic solvents. A charge locating inside the cylinder cavity, where ion channel proteins and ions are given explicit atomistic representations, will be influenced by the polarization field of the surrounding implicit dielectric/electrolyte medium. Two numerical techniques, a specially designed boundary integral equation method and an image charge method, will be investigated and compared in terms of accuracy and efficiency for computing the electrostatic potential. The boundary integral equation method based on the three-dimensional layered Green's functions provides a highly accurate solution suitable for producing a benchmark reference solution, while the image charge method is found to give reasonable accuracy and highly efficient and viable to use the fast multipole method for interactions of a large number of charges in the atomistic region of the hybrid solvation model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Uncertainty quantification for Joule heating processes in fibrous pore-resolved media

Joule heating (JH) is an energy-efficient and sustainable technique for heating materials. Its application for industrial heating, particularly, has been gaining attention due to its potential for increasing the yield of various chemical products. The process involves the use of heating elements (materials that are highly conductive electrically and thermally) to heat up other materials or substances. These conductors, however, can exhbit varying degrees of uncertainty due to non-linearities in their temperature-dependent properties, which could result in variable material behavior. In this work, we carry out uncertainty quantification (UQ) at the pore scale to describe the uncertainty of such materials. In so doing, we applied the non-intrusive polynomial chaos expansion (PCE) technique to quantify the uncertainty within the system. The steady state Joule heating equation was solved numerically at the pore scale mimicking conditions within a heating chamber for propane dehydrogenation, and various electro-thermal profiles were obtained. We also examined the effect of the number of sampling points (20 – 100) and order of the PCE coefficients (2 – 5) on the accuracy of the temperature evaluations. The results were then benchmarked with the standard Monte Carlo (MC) method. The average temperature of the 4th-order global PCE showed good agreement with the MC results (which were positively skewed). Orders greater than 4 gave an underestimation of the temperatures while predictions for the peak temperature improved as the number of sampling points increased.

Fagbemi, Samuel [ORNL] (ORCID:0000000236995025)↗
DOE OSTI2014

Coupled cluster channels in the homogeneous electron gas

We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings, and mosaics can be removed to form approximations to the coupled cluster method, of interest due to their similarity with various types of random phase approximations. The finite uniform electron gas (UEG) is benchmarked for 14- and 54-electron systems at the complete basis set limit over a wide density range and performance of different flavours of CCD is determined. These results confirm that rings generally overcorrelate and ladders generally undercorrelate; mosaics-only CCD yields a result surprisingly close to CCD. We use a recently developed numerical analysis [J. J. Shepherd and A. Grüneis, Phys. Rev. Lett. 110, 226401 (2013)] to study the behaviours of these methods in the thermodynamic limit. We determine that the mosaics, on forming the Brueckner one-body Hamiltonian, open a gap in the effective one-particle eigenvalues at the Fermi energy. Numerical evidence is presented which shows that methods based on this renormalisation have convergent energies in the thermodynamic limit including mosaic-only CCD, which is just a renormalised MP2. All other methods including only a single channel, namely, ladder-only CCD, ring-only CCD, and crossed-ring-only CCD, appear to yield divergent energies; incorporation of mosaic terms prevents this from happening.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗