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DOE OSTI2025

Neural refinement of sample weights

Monte Carlo simulations are an essential tool in particle physics data analysis. Events are typically generated alongside weights that redistribute the cross section of the simulated process across the phase space. These weights can be negative, and several post hoc methods have been developed to eliminate or mitigate the negative values. All of these methods share the common strategy of approximating the average weight as a function of phase space. We introduce an alternative approach, which, instead of reweighting to the average, refines the initial weights with a scaling transformation, utilizing a phase space-dependent factor. Since this new refinement method does not need to model the full weight distribution, it can be more accurate. High-dimensional and unbinned phase space is processed using neural networks for the refinement method. In addition to the refinement method, we introduce a new resampling protocol, which can be used in conjunction with any weight transformation to not only preserve the average weight but also the statistical uncertainties of the initial distribution. Using both realistic and synthetic examples, we show that the new neural refinement method is able to match or exceed the accuracy of similar weight transformations and that the new resampling protocol is simpler in implementation than previous methods while exhibiting equivalent statistical properties.

Artificial neural networks↗

DOE OSTI2025

Structure of ice VII with Hirshfeld atom refinement

In the refinement of the crystal structures of ice, the best results obtained so far have been with neutron diffraction because the most troublemaking aspects are the hydrogen atoms. In nine out of twenty ice structures, the hydrogen atoms are disordered, which makes proper refinement more difficult. In our previous paper describing the structure of ice VI we proved that, using Hirshfeld atom refinement (HAR) based on synchrotron X-ray data, it is possible to obtain results comparable with those from neutron experiments. In this work, we investigate another structure of high-pressure disordered ice, cubo-ice (ice VII). Single crystals of cubo-ice were grown under pressure in diamond anvil cells. X-ray diffraction measurements were conducted at a synchrotron source facility (APS, University of Chicago, USA) as well as on our regular in-house laboratory diffractometer with Ag radiation. The data collected were further refined with HAR. Comparison of the structural parameters obtained with those derived from neutron diffraction showed very good agreement in terms of bond lengths and fairly good agreement in terms of hydrogen atom ADPs. We were also able to perform unconstrained refinements with various split-atom models.

Chemistry↗

DOE OSTI2020

Refined large N duality for knots

We formulate large [Formula: see text] duality of [Formula: see text] refined Chern–Simons theory with a torus knot/link in [Formula: see text]. By studying refined BPS states in M-theory, we provide the explicit form of low-energy effective actions of Type IIA string theory with D4-branes on the [Formula: see text]-background. This form enables us to relate refined Chern–Simons invariants of a torus knot/link in [Formula: see text] to refined BPS invariants in the resolved conifold. Assuming that the extra [Formula: see text] global symmetry acts on BPS states trivially, the duality predicts graded dimensions of cohomology groups of moduli spaces of M2–M5 bound states associated to a torus knot/link in the resolved conifold. Thus, this formulation can be also interpreted as a positivity conjecture of refined Chern–Simons invariants of torus knots/links. We also discuss about an extension to non-torus knots.

Mathematics↗

DOE OSTI2022

An evaluation of the E3SMv1 Arctic ocean and sea-ice regionally refined model

The Energy Exascale Earth System Model (E3SM) is a state-of-the-science Earth system model (ESM) with the ability to focus horizontal resolution of its multiple components in specific areas. Regionally refined global ESMs are motivated by the need to explicitly resolve, rather than parameterize, relevant physics within the regions of refined resolution, while offering significant computational cost savings relative to the respective cost of configurations with high-resolution (HR) everywhere on the globe. In this paper, we document results from the first Arctic regionally refined E3SM configuration for the ocean and sea-ice components (E3SM-Arctic-OSI), while employing data-based atmosphere, land, and hydrology components. Our aim is an improved representation of the Arctic coupled ocean and sea-ice state, its variability and trends, and the exchanges of mass and property fluxes between the Arctic and the sub-Arctic. We find that E3SM-Arctic-OSI increases the realism of simulated Arctic ocean and sea-ice conditions compared to a similar low-resolution E3SM simulation without the Arctic regional refinement in ocean and sea-ice components (E3SM-LR-OSI). In particular, exchanges through the main Arctic gateways are greatly improved with respect to E3SM-LR-OSI. Other aspects, such as the Arctic freshwater content variability and sea-ice trends, are also satisfactorily simulated. Yet, other features, such as the upper-ocean stratification and the sea-ice thickness distribution, need further improvements, involving either more advanced parameterizations, model tuning, or additional grid refinements. Overall, E3SM-Arctic-OSI offers an improved representation of the Arctic system relative to E3SM-LR-OSI, at a fraction (15 %) of the computational cost of comparable global high-resolution configurations, while permitting exchanges with the lower-latitude oceans that cannot be directly accounted for in Arctic regional models.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1984

Polycrystalline silicon study: Low-cost silicon refining technology prospects and semiconductor-grade polycrystalline silicon availability through 1988

Photovoltaic arrays that convert solar energy into electrical energy can become a cost effective bulk energy generation alternative, provided that an adequate supply of low cost materials is available. One of the key requirements for economic photovoltaic cells is reasonably priced silicon. At present, the photovoltaic industry is dependent upon polycrystalline silicon refined by the Siemens process primarily for integrated circuits, power devices, and discrete semiconductor devices. This dependency is expected to continue until the DOE sponsored low cost silicon refining technology developments have matured to the point where they are in commercial use. The photovoltaic industry can then develop its own source of supply. Silicon material availability and market pricing projections through 1988 are updated based on data collected early in 1984. The silicon refining industry plans to meet the increasing demands of the semiconductor device and photovoltaic product industries are overviewed. In addition, the DOE sponsored technology research for producing low cost polycrystalline silicon, probabilistic cost analysis for the two most promising production processes for achieving the DOE cost goals, and the impacts of the DOE photovoltaics program silicon refining research upon the commercial polycrystalline silicon refining industry are addressed.

Costogue, E. N.↗

NASA NTRS1996

Refinement Of Hexahedral Cells In Euler Flow Computations

Topologically Independent Grid, Euler Refinement (TIGER) computer program solves Euler equations of three-dimensional, unsteady flow of inviscid, compressible fluid by numerical integration on unstructured hexahedral coordinate grid refined where necessary to resolve shocks and other details. Hexahedral cells subdivided, each into eight smaller cells, as needed to refine computational grid in regions of high flow gradients. Grid Interactive Refinement and Flow-Field Examination (GIRAFFE) computer program written in conjunction with TIGER program to display computed flow-field data and to assist researcher in verifying specified boundary conditions and refining grid.

Melton, John E.↗

NASA NTRS2000

Model Refinement Using Eigensystem Assignment

IA novel approach for the refinement of finite-element-based analytical models of flexible structures is presented. The proposed approach models the possible refinements in the mass, damping, and stiffness matrices of the finite element model in the form of a constant gain feedback with acceleration, velocity, and displacement measurements, respectively. Once the free elements of the structural matrices have been defined, the problem of model refinement reduces to obtaining position, velocity, and acceleration gain matrices with appropriate sparsity that reassign a desired subset of the eigenvalues of the model, along with partial mode shapes, from their baseline values to those obtained from system identification test data. A sequential procedure is used to assign one conjugate pair of eigenvalues at each step using symmetric output feedback gain matrices, and the eigenvectors are partially assigned, while ensuring that the eigenvalues assigned in the previous steps are not disturbed. The procedure can also impose that gain matrices be dissipative to guarantee the stability of the refined model. A numerical example, involving finite element model refinement for a structural testbed at NASA Langley Research Center (Controls-Structures-Interaction Evolutionary model) is presented to demonstrate the feasibility of the proposed approach.

Maghami, Peiman G.↗

NASA NTRS2002

Multilevel Error Estimation and Adaptive h-Refinement for Cartesian Meshes with Embedded Boundaries

This paper presents the development of a mesh adaptation module for a multilevel Cartesian solver. While the module allows mesh refinement to be driven by a variety of different refinement parameters, a central feature in its design is the incorporation of a multilevel error estimator based upon direct estimates of the local truncation error using tau-extrapolation. This error indicator exploits the fact that in regions of uniform Cartesian mesh, the spatial operator is exactly the same on the fine and coarse grids, and local truncation error estimates can be constructed by evaluating the residual on the coarse grid of the restricted solution from the fine grid. A new strategy for adaptive h-refinement is also developed to prevent errors in smooth regions of the flow from being masked by shocks and other discontinuous features. For certain classes of error histograms, this strategy is optimal for achieving equidistribution of the refinement parameters on hierarchical meshes, and therefore ensures grid converged solutions will be achieved for appropriately chosen refinement parameters. The robustness and accuracy of the adaptation module is demonstrated using both simple model problems and complex three dimensional examples using meshes with from 10(exp 6), to 10(exp 7) cells.

Aftosmis, M. J.↗

NASA NTRS2002

Software for Refining or Coarsening Computational Grids

A computer program performs calculations for refinement or coarsening of computational grids of the type called 'structured' (signifying that they are geometrically regular and/or are specified by relatively simple algebraic expressions). This program is designed to facilitate analysis of the numerical effects of changing structured grids utilized in computational fluid dynamics (CFD) software. Unlike prior grid-refinement and -coarsening programs, this program is not limited to doubling or halving: the user can specify any refinement or coarsening ratio, which can have a noninteger value. In addition to this ratio, the program accepts, as input, a grid file and the associated restart file, which is basically a file containing the most recent iteration of flow-field variables computed on the grid. The program then refines or coarsens the grid as specified, while maintaining the geometry and the stretching characteristics of the original grid. The program can interpolate from the input restart file to create a restart file for the refined or coarsened grid. The program provides a graphical user interface that facilitates the entry of input data for the grid-generation and restart-interpolation routines.

Daines, Russell↗

NASA NTRS2002

Software for Refining or Coarsening Computational Grids

A computer program performs calculations for refinement or coarsening of computational grids of the type called "structured" (signifying that they are geometrically regular and/or are specified by relatively simple algebraic expressions). This program is designed to facilitate analysis of the numerical effects of changing structured grids utilized in computational fluid dynamics (CFD) software. Unlike prior grid-refinement and -coarsening programs, this program is not limited to doubling or halving: the user can specify any refinement or coarsening ratio, which can have a noninteger value. In addition to this ratio, the program accepts, as input, a grid file and the associated restart file, which is basically a file containing the most recent iteration of flow-field variables computed on the grid. The program then refines or coarsens the grid as specified, while maintaining the geometry and the stretching characteristics of the original grid. The program can interpolate from the input restart file to create a restart file for the refined or coarsened grid. The program provides a graphical user interface that facilitates the entry of input data for the grid-generation and restart-interpolation routines.

Daines, Russell↗

NASA NTRS1998

Model Refinement Using Eigensystem Assignment

This paper presented a novel approach for the refinement of finite-element-based analytical models of flexible structures is presented. The proposed approach models the possible refinements in the mass, damping, and stiffness matrices of the finite element model in the form of a constant gain feedback with acceleration, velocity, and displacement measurements, respectively. Once, the free elements of the structural matrices have been defined, the problem of model refinement reduces to obtaining position, velocity, and acceleration gain matrices, which reassign a desired subset of the eigenvalues of the model, along with partial mode shapes, from their baseline values to those obtained from system identification test data. A sequential procedure is used to assign one self-conjugate pair of closed-loop eigenvalues at each step using symmetric output feedback gain matrices, and the closed-loop eigenvectors are partially assigned, while ensuring that the eigenvalues assigned in the previous steps are not disturbed. The procedure can also impose that gain matrices be dissipative in order to guarantee the stability of the refined model. A numerical example, involving finite element model refinement for a structural testbed at NASA Langley (CSI Evolutionary Model) is presented to demonstrate the feasibility of the proposed approach.

Maghami, Pieman G.↗

NASA NTRS2003

Software for Refining or Coarsening Computational Grids

A computer program performs calculations for refinement or coarsening of computational grids of the type called structured (signifying that they are geometrically regular and/or are specified by relatively simple algebraic expressions). This program is designed to facilitate analysis of the numerical effects of changing structured grids utilized in computational fluid dynamics (CFD) software. Unlike prior grid-refinement and -coarsening programs, this program is not limited to doubling or halving: the user can specify any refinement or coarsening ratio, which can have a noninteger value. In addition to this ratio, the program accepts, as input, a grid file and the associated restart file, which is basically a file containing the most recent iteration of flow-field variables computed on the grid. The program then refines or coarsens the grid as specified, while maintaining the geometry and the stretching characteristics of the original grid. The program can interpolate from the input restart file to create a restart file for the refined or coarsened grid. The program provides a graphical user interface that facilitates the entry of input data for the grid-generation and restart-interpolation routines.

Daines, Russell↗

NASA NTRS2019

Refinement of Vortex Generators in a Streamline-Traced, External-Compression Supersonic Inlet

Computational simulations of the flow within a streamline-traced, external-compression supersonic inlet for Mach 1.664 without and with vortex generators were performed to refine the characterization of the inlet performance as measured by the total pressure recovery and the radial and circumferential total pressure distortion indices at the engine face. The refinement of the simulations concerned two aspects: 1) refinement of the grid for the simulations to evaluate and reduce uncertainty, and 2) refinement of the modeling and design of the vortex generators. The vortex generators studied were rectangular vane-type vortex generators arranged in co-rotating arrays within the subsonic diffuser. The vortex generator geometric factors of interest included the height, circumferential spacing, and angle-of-incidence. The flow through the inlet was simulated numerically through the solution of the steady-state, Reynolds-averaged Navier-Stokes equations on multi-block, structured grids using the Wind-US flow solver. The vortex generators were simulated using either a vortex generator model or with grids generated about each vortex generator. Statistical methods were used to compute confidence intervals and grid convergence indices to establish the uncertainties of the analyses with respect to grid refinement. Design-of-experiments methods were applied to quantify the effects of the geometric factors of the vortex generators. The analyses of the computed results illustrate the complexities of quantifying the uncertainties of the inlet performance and the implications of the uncertainties for the design of a vortex generator array for the STEX inlet.

Slater, John W.↗

NASA NTRSDate not supplied

High Fidelity Adaptively Refined CFD and Reduced Order Models of a High Aspect Ratio Aeroelastic Wing Wind Tunnel Model

Robust adaptive mesh refinement for transonic conditions is one of the most difficult challenges to advancing CFD usage for certification by analysis. Transonic fluid-structure interaction cases represent an even more difficult challenge for adaptive mesh refinement. Production aircraft furthermore have structural models that have gaps and discontinuities that make the interdomain transfer of loads and deflections difficult. This adds to the challenge of adaptive mesh refinement. An initial attempt to create an adaptive mesh refinement process that refines regions of high flow gradient based around the HeldenMesh software is presented. The method is applied to the Integrated Adaptive Wing Technology Maturation (IAWTM) configuration. That has developed an aspect ratio 13.5 wing aeroelastic wind-tunnel model for testing in the Transonic Dynamics Tunnel (TDT). The high levels of deformation of this wing make the adaptation of meshes for the static shape difficult and has necessitated some creativity in how to efficiently adapt meshes. A time-domain identification of the unsteady system based on flexible modes using the adapted meshes is performed.

Robert E. Bartels↗

NASA NTRSDate not supplied

Grid Refinement Techniques for the 𝜸-Re𝜽𝒕 Transition Model in FUN3D

There has been an increased focus on the overall accuracy and grid convergence of Reynolds-averaged Navier-Stokes (RANS)-based transition models from the recent AIAA and NATO-AVT workshops. Even though satisfactory grid convergence could be achieved for simple two-dimensional flow configurations, it required mesh counts that are substantially larger than those used in typical applications. In this paper, we focus our efforts on understanding how the grid resolution and topology influences the accuracy and convergence of results by studying the Schubauer and Skramstad flat-plate configuration and the NLF-0416 airfoil at an angle of attack equal to five degrees using FUN3D, a second-order finite-volume code. By focusing on these cases, we can analyze both natural and separation-induced transition scenarios. Multiple grid refinement strategies are investigated. First, we determine the relative effectiveness of zonal streamwise refinement in the transition region within structured grids as an alternative to the costly option of globally uniform refinement of a baseline grid. We also complement this zonal technique by globally varying the wall-normal resolution keeping the streamwise resolution fixed. The zonal streamwise refinement can accurately model natural transition in a flat-plate boundary layer and separation-induced transition, but struggles to accurately model natural transition in airfoil flows. A series of unstructured prismatic grids that have similar node counts and viscous wall spacings as the structured hexahedral grids are also tested, and they do not achieve grid convergence until an extremely fine resolution. Last, we employ adjoint-based unstructured grid adaptation in FUN3D to natural and separation-induced transition on the NLF-0416 airfoil. The adjoint-based refinement process converges to the same solution as the baseline family of structured grids, but leads to smaller errors on coarser grids.

Grid Adaptation↗

NASA NTRSDate not supplied

Grid Refinement Techniques for the 𝜸-Re 𝜽 𝒕 Transition Model in FUN3D

Grid Adaptation↗

DOE OSTI2020

Nonlinear Multiobjective MPC-Based Optimal Operation of a High Consistency Refining System in Papermaking

As one of the most important unit in the papermaking industry, the high consistency (HC) refining system is confronted with challenges such as improving pulp quality, energy saving, and emissions reduction in its operation processes. Here in this correspondence, an optimal operation of HC refining system is presented using nonlinear multiobjective model predictive control strategies that aim at set-point tracking objective of pulp quality, economic objective, and specific energy (SE) consumption objective, respectively. First, a set of input and output data at different times are employed to construct the subprocess model of the state process model for the HC refining system, and then the Wiener-type model can be obtained through combining the mechanism model of Canadian Standard Freeness and the state process model that determines their structures based on Akaike information criterion. Second, the multiobjective optimization strategy that optimizes both the set-point tracking objective of pulp quality and SE consumption is proposed simultaneously, which uses NSGA-II approach to obtain the Pareto optimal set. Furthermore, targeting at the set-point tracking objective of pulp quality, economic objective, and SE consumption objective, the sequential quadratic programming method is utilized to produce the optimal predictive controllers. In conclusion, the simulation results demonstrate that the proposed methods can make the HC refining system provide a better performance of set-point tracking of pulp quality when these predictive controllers are employed. In addition, while the optimal predictive controllers orienting with comprehensive economic objective and SE consumption objective, it has been shown that they have significantly reduced the energy consumption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Uniform Subspace Correction Preconditioners for Discontinuous Galerkin Methods with hp-Refinement

In this paper, we develop subspace correction preconditioners for discontinuous Galerkin (DG) discretizations of elliptic problems with hp-refinement. These preconditioners are based on the decomposition of the DG finite element space into a conforming subspace, and a set of small nonconforming edge spaces. The conforming subspace is preconditioned using a matrix-free low-order refined technique, which in this work, we extend to the hp-refinement context using a variational restriction approach. The condition number of the resulting linear system is independent of the granularity of the mesh h, and the degree of the polynomial approximation p. The method is amenable to use with meshes of any degree of irregularity and arbitrary distribution of polynomial degrees. Furthermore, numerical examples are shown on several test cases involving adaptively and randomly refined meshes, using both the symmetric interior penalty method and the second method of Bassi and Rebay (BR2).

97 MATHEMATICS AND COMPUTING↗