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All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Molecules and chains in a strong magnetic field - Statistical treatment

A Thomas-Fermi-Dirac-Weizsaecker statistical model is developed and employed to investigate diatomic molecules and infinite molecular chains in strong magnetic fields. The standard magnetic Thomas-Fermi-Dirac kinetic, potential, and exchange energy functionals are supplemented by a gradient correction to the kinetic energy. The numerical method used for solving this system in two spatial dimensions is detailed. Numerical solutions for a wide range of magnetic strengths and elements are presented to demonstrate the robustness, as well as the limitations, of the statistical approach. These calculations qualitatively reproduce many of the results of detailed quantum mechanical treatments. For example, the fractional binding energy is greatest for low atomic numbers and for strong magnetic fields.

Abrahams, Andrew M.↗
NASA NTRS1996

Pattern Search Algorithms for Bound Constrained Minimization

We present a convergence theory for pattern search methods for solving bound constrained nonlinear programs. The analysis relies on the abstract structure of pattern search methods and an understanding of how the pattern interacts with the bound constraints. This analysis makes it possible to develop pattern search methods for bound constrained problems while only slightly restricting the flexibility present in pattern search methods for unconstrained problems. We prove global convergence despite the fact that pattern search methods do not have explicit information concerning the gradient and its projection onto the feasible region and consequently are unable to enforce explicitly a notion of sufficient feasible decrease.

Lewis, Robert Michael↗
NASA NTRS1996

A Theoretical Study of Remobilizing Surfactant Retarded Fluid Particle Interfaces

Microgravity processes must rely on mechanisms other than bouyancy to move bubbles or droplets from one region to another in a continuous liquid phase. One suggested method is thermocapillary migration in which a temperature gradient is applied to the continuous phase. When a fluid particle contacts this gradient, one pole of the particle becomes warmer than the opposing pole. The interfacial tension between the drop or bubble phase and the continuous phase usually decreases with temperature. Thus the cooler pole is of higher interfacial tension than the warmer pole, and the interface is tugged in the direction of the cooler end. This thermocapillary or thermally induced Marangoni surface stress causes a fluid streaming in the continuous phase from which develops a viscous shear traction and pressure gradient which together propel the particle in the direction of the warmer fluid. In this paper, we provide a theoretical basis for remobilizing surfactant retarded fluid particle interfaces in an effort to make viable the use of thermocapillary migrations for the management of bubbles and drops in microgravity,

Wang, Yanping↗
NASA NTRS2014

Application of Adjoint Methodology in Various Aspects of Sonic Boom Design

One of the advances in computational design has been the development of adjoint methods allowing efficient calculation of sensitivities in gradient-based shape optimization. This paper discusses two new applications of adjoint methodology that have been developed to aid in sonic boom mitigation exercises. In the first, equivalent area targets are generated using adjoint sensitivities of selected boom metrics. These targets may then be used to drive the vehicle shape during optimization. The second application is the computation of adjoint sensitivities of boom metrics on the ground with respect to parameters such as flight conditions, propagation sampling rate, and selected inputs to the propagation algorithms. These sensitivities enable the designer to make more informed selections of flight conditions at which the chosen cost functionals are less sensitive.

Rallabhandi, Sriram K.↗
NASA NTRS2015

RACORO Continental Boundary Layer Cloud Investigations: 1. Case Study Development and Ensemble Large-Scale Forcings

Observation-based modeling case studies of continental boundary layer clouds have been developed to study cloudy boundary layers, aerosol influences upon them, and their representation in cloud- and global-scale models. Three 60 h case study periods span the temporal evolution of cumulus, stratiform, and drizzling boundary layer cloud systems, representing mixed and transitional states rather than idealized or canonical cases. Based on in situ measurements from the Routine AAF (Atmospheric Radiation Measurement (ARM) Aerial Facility) CLOWD (Clouds with Low Optical Water Depth) Optical Radiative Observations (RACORO) field campaign and remote sensing observations, the cases are designed with a modular configuration to simplify use in large-eddy simulations (LES) and single-column models. Aircraft measurements of aerosol number size distribution are fit to lognormal functions for concise representation in models. Values of the aerosol hygroscopicity parameter, kappa, are derived from observations to be approximately 0.10, which are lower than the 0.3 typical over continents and suggestive of a large aerosol organic fraction. Ensemble large-scale forcing data sets are derived from the ARM variational analysis, European Centre for Medium-Range Weather Forecasts, and a multiscale data assimilation system. The forcings are assessed through comparison of measured bulk atmospheric and cloud properties to those computed in "trial" large-eddy simulations, where more efficient run times are enabled through modest reductions in grid resolution and domain size compared to the full-sized LES grid. Simulations capture many of the general features observed, but the state-of-the-art forcings were limited at representing details of cloud onset, and tight gradients and high-resolution transients of importance. Methods for improving the initial conditions and forcings are discussed. The cases developed are available to the general modeling community for studying continental boundary clouds.

Boundary layers↗
NASA NTRS2017

Detection of Vegetation Trends in Highly Variable Environments After Grazing Exclusion in Mongolia

Aims: Environmental variability (e.g. in precipitation) has a large effect on vegetation dynamics, and this often makes it difficult to assess the recovery of vegetation after a disturbance. In this study, we assessed vegetation recovery trends in response to grazing exclusion while considering for the annual environmental variability. Location: Two regions with highly variable precipitation: a steppe near Mandalgobi, in Mongolia's Central Gobi province, and a desert steppe near Bulgan, in Mongolia's South Gobi province. Methods: Changes in vegetation were observed along grazing gradients at the above two sites, and vegetation thresholds were identified. We established reference plots in pre-threshold areas along the grazing gradients. We removed the impact of livestock grazing at various locations along the grazing gradients by establishing exclosures, and investigated vegetation from 2005 to 2013. We developed a smoothed hierarchical model within a Bayesian framework, and examined the effect of grazing exclusion on vegetation, focusing especially on the extent of grass cover recovery. In addition, we compared soil nutrient conditions in the reference plots and inside and outside each exclosure along the grazing gradients. Results: Temporal trends in the cover of perennial grass in each plot inside and outside of the exclosures largely coincided, irrespective of grazing intensity, and exclosure had no effect (Bulgan) or a negative effect (Mandalgobi) on vegetation recovery. Soil nutrient content was not significantly affected by exclosure at a given distance from the grazing source, but decreased significantly with decreasing grazing intensity. Thus, recovery of the land from a post-threshold state may not be apparent even after 9 yr of grazing exclusion in environments with highly variable precipitation. Conclusion: The effect of exclosure duration on perennial grass cover was limited, even after controlling for environmental variability. Once a vegetation threshold has been crossed, merely removing livestock from the landscape may not be sufficient for that area to recover.

Bayesian statistics;Drought;Environmental variabil↗
NASA NTRSDate not supplied

Flutter-Constrained Optimization with the Linearized Frequency-Domain Approach

Due to the high computational cost associated with unsteady aeroelastic analysis, state-of-the-art aeroelastic optimizations based on computational fluid dynamics typically ignore critical constraints like flutter and aeroelastic gust response. The linearized frequency-domain method offers an approach for adding high-fidelity flutter constraints to multidisciplinary optimizations at relatively low cost compared to other unsteady computational fluid dynamics methods. In recent work, sensitivities have been implemented for the linearized frequency-domain method in FUN3D. In this work, the linearized frequency-domain method and associated sensitivities are applied to gradient-based aeroelastic optimization with flutter constraints based on computational fluid dynamics. An overview of the flutter constraint formulation and implementation is provided, and then two optimization problems are presented. The first optimization increases the flutter speed of a pitch and plunge airfoil at transonic conditions using the minimal amount of geometric changes. The second optimization minimizes the mass of the AGARD 445.6 wing subject to a flutter constraint.

Aeroelasticity↗
NASA NTRSDate not supplied

Flutter-Constrained Optimization with the Linearized Frequency-Domain Approach

Due to the high computational cost associated with unsteady aeroelastic analysis, state-of-the-art aeroelastic optimizations based on computational fluid dynamics typically ignore critical constraints like flutter and aeroelastic gust response. The linearized frequency-domain method offers an approach for adding high-fidelity flutter constraints to multidisciplinary optimizations at relatively low cost compared to other unsteady computational fluid dynamics methods. In recent work, sensitivities have been implemented for the linearized frequency-domain method in FUN3D. In this work, the linearized frequency-domain method and associated sensitivities are applied to gradient-based aeroelastic optimization with flutter constraints based on computational fluid dynamics. An overview of the flutter constraint formulation and implementation is provided, and then two optimization problems are presented. The first optimization increases the flutter speed of a pitch and plunge airfoil at transonic conditions using the minimal amount of geometric changes. The second optimization minimizes the mass of the AGARD 445.6 wing subject to a flutter constraint.

Aeroelasticity↗
DOE OSTI2023

L-BFGS Class Implementation in C++

This report presents a header-only C++ class implementation of the Limited-memory BroydenFletcher-Goldfarb-Shanno (L-BFGS) algorithm. The L-BFGS method is a general purpose quasi-Netwon optimization method that builds an approximation of the descent direction from consecutive iterate and gradient vectors. The limited-memory aspect stems from the replacement of the N × N approximation matrix of the original BFGS method with M vectors of length N. An example usage of the class is included along with the reference source code.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Binary optimal control by trust-region steepest descent

Abstract We present a trust-region steepest descent method for dynamic optimal control problems with binary-valued integrable control functions. Our method interprets the control function as an indicator function of a measurable set and makes set-valued adjustments derived from the sublevel sets of a topological gradient function. By combining this type of update with a trust-region framework, we are able to show by theoretical argument that our method achieves asymptotic stationarity despite possible discretization errors and truncation errors during step determination. To demonstrate the practical applicability of our method, we solve two optimal control problems constrained by ordinary and partial differential equations, respectively, and one topological optimization problem.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1989

Fourier transform methods in local gravity modeling

New algorithms were derived for computing terrain corrections, all components of the attraction of the topography at the topographic surface and the gradients of these attractions. These algoriithms utilize fast Fourier transforms, but, in contrast to methods currently in use, all divergences of the integrals are removed during the analysis. Sequential methods employing a smooth intermediate reference surface were developed to avoid the very large transforms necessary when making computations at high resolution over a wide area. A new method for the numerical solution of Molodensky's problem was developed to mitigate the convergence difficulties that occur at short wavelengths with methods based on a Taylor series expansion. A trial field on a level surface is continued analytically to the topographic surface, and compared with that predicted from gravity observations. The difference is used to compute a correction to the trial field and the process iterated. Special techniques are employed to speed convergence and prevent oscillations. Three different spectral methods for fitting a point-mass set to a gravity field given on a regular grid at constant elevation are described. Two of the methods differ in the way that the spectrum of the point-mass set, which extends to infinite wave number, is matched to that of the gravity field which is band-limited. The third method is essentially a space-domain technique in which Fourier methods are used to solve a set of simultaneous equations.

Harrison, J. C.↗
NASA NTRS2004

Aerodynamic Optimization of Rocket Control Surface Geometry Using Cartesian Methods and CAD Geometry

Aerodynamic design is an iterative process involving geometry manipulation and complex computational analysis subject to physical constraints and aerodynamic objectives. A design cycle consists of first establishing the performance of a baseline design, which is usually created with low-fidelity engineering tools, and then progressively optimizing the design to maximize its performance. Optimization techniques have evolved from relying exclusively on designer intuition and insight in traditional trial and error methods, to sophisticated local and global search methods. Recent attempts at automating the search through a large design space with formal optimization methods include both database driven and direct evaluation schemes. Databases are being used in conjunction with surrogate and neural network models as a basis on which to run optimization algorithms. Optimization algorithms are also being driven by the direct evaluation of objectives and constraints using high-fidelity simulations. Surrogate methods use data points obtained from simulations, and possibly gradients evaluated at the data points, to create mathematical approximations of a database. Neural network models work in a similar fashion, using a number of high-fidelity database calculations as training iterations to create a database model. Optimal designs are obtained by coupling an optimization algorithm to the database model. Evaluation of the current best design then gives either a new local optima and/or increases the fidelity of the approximation model for the next iteration. Surrogate methods have also been developed that iterate on the selection of data points to decrease the uncertainty of the approximation model prior to searching for an optimal design. The database approximation models for each of these cases, however, become computationally expensive with increase in dimensionality. Thus the method of using optimization algorithms to search a database model becomes problematic as the number of design variables is increased.

Nelson, Andrea↗
DOE OSTI2025

Accelerating Discovery of Solid‐State Thin‐Film Metal Dealloying for 3D Nanoarchitecture Materials Design through Laser Thermal Gradient Treatment

Thin‐film solid‐state metal dealloying (thin‐film SSMD) is a promising method for fabricating nanostructures with controlled morphology and efficiency, offering advantages over conventional bulk materials processing methods for integration into practical applications. Although machine learning (ML) has facilitated the design of dealloying systems, the selection of key thermal treatment parameters for nanostructure formation remains largely unknown and dependent on experimental trial and error. To overcome this challenge, a workflow enabling high‐throughput characterization of thermal treatment parameters is demonstrated using a laser‐based thermal treatment to create temperature gradients on single thin‐film samples of Nb‐Al/Sc and Nb‐Al/Cu. This continuous thermal space enables observation of dealloying transitions and the resulting nanostructures of interest. Through synchrotron X‐ray multimodal and high‐throughput characterization, critical transitions and nanostructures can be rapidly captured and subsequently verified using electron microscopy. The key temperatures driving chemical reactions and morphological evolutions are clearly identified. While the oxidation may influence nanostructure formation during thin‐film treatment, the dealloying process at the dealloying front involves interactions solely between the dealloying elements, highlighting the availability and viability of the selected systems. Further, this approach enables efficient exploration of the dealloying process and validation of ML predictions, thereby accelerating the discovery of thin‐film SSMD systems with targeted nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Divergent selection and climate adaptation fuel genomic differentiation between sister species of Sphagnum (peat moss)

Abstract Background and Aims New plant species can evolve through the reinforcement of reproductive isolation via local adaptation along habitat gradients. Peat mosses (Sphagnaceae) are an emerging model system for the study of evolutionary genomics and have well-documented niche differentiation among species. Recent molecular studies have demonstrated that the globally distributed species Sphagnum magellanicum is a complex of morphologically cryptic lineages that are phylogenetically and ecologically distinct. Here, we describe the architecture of genomic differentiation between two sister species in this complex known from eastern North America: the northern S. diabolicum and the largely southern S. magniae. Methods We sampled plant populations from across a latitudinal gradient in eastern North America and performed whole genome and restriction-site associated DNA sequencing. These sequencing data were then analyzed computationally. Key Results Using sliding-window population genetic analyses we find that differentiation is concentrated within ‘islands’ of the genome spanning up to 400 kb that are characterized by elevated genetic divergence, suppressed recombination, reduced nucleotide diversity and increased rates of non-synonymous substitution. Sequence variants that are significantly associated with genetic structure and bioclimatic variables occur within genes that have functional enrichment for biological processes including abiotic stress response, photoperiodism and hormone-mediated signalling. Demographic modelling demonstrates that these two species diverged no more than 225 000 generations ago with secondary contact occurring where their ranges overlap. Conclusions We suggest that this heterogeneity of genomic differentiation is a result of linked selection and reflects the role of local adaptation to contrasting climatic zones in driving speciation. This research provides insight into the process of speciation in a group of ecologically important plants and strengthens our predictive understanding of how plant populations will respond as Earth’s climate rapidly changes.

58 GEOSCIENCES↗
NASA NTRS1974

Analysis of acoustic radiation in a jet flow environment

The analysis of sound fields from arbitrary source distributions in terms of Legendre and spherical Hankel functions is well known. The purpose of this paper is to extend this classical method of analysis to environments such as jet flows where flow and flow gradients are inherently present. The wave-equation governing the radiation of sound in such an environment is derived. The steady state flow and flow gradients in the axial and transverse directions appear as coefficients in the terms of the wave-equation. A semi-numerical method is used to solve the wave-equation in terms of modified spherical harmonics yielding the phase velocities and the directivities of an infinite set of modes. The directivity of each mode is obtained in terms of modified Legendre functions by numerical integration. Some results of these directivity and phase-velocity calculations are presented for a limited number of frequency and flow parameters. Both convective and shear refraction are shown to be important.

Mungur, P.↗
NASA NTRS1996

Aeroacoustics of Turbulent High-Speed Jets

Aeroacoustic noise generation in a supersonic round jet is studied to understand in particular the effect of turbulence structure on the noise without numerically compromising the turbulence itself. This means that direct numerical simulations (DNS's) are needed. In order to use DNS at high enough Reynolds numbers to get sufficient turbulence structure we have decided to solve the temporal jet problem, using periodicity in the direction of the jet axis. Physically this means that turbulent structures in the jet are repeated in successive downstream cells instead of being gradually modified downstream into a jet plume. Therefore in order to answer some questions about the turbulence we will partially compromise the overall structure of the jet. The first section of chapter 1 describes some work on the linear stability of a supersonic round jet and the implications of this for the jet noise problem. In the second section we present preliminary work done using a TVD numerical scheme on a CM5. This work is only two-dimensional (plane) but shows very interesting results, including weak shock waves. However this is a nonviscous computation and the method resolves the shocks by adding extra numerical dissipation where the gradients are large. One wonders whether the extra dissipation would influence small turbulent structures like small intense vortices. The second chapter is an extensive discussion of preliminary numerical work using the spectral method to solve the compressible Navier-Stokes equations to study turbulent jet flows. The method uses Fourier expansions in the azimuthal and streamwise direction and a 1-D B-spline basis representation in the radial direction. The B-spline basis is locally supported and this ensures block diagonal matrix equations which are solved in O(N) steps. A very accurate highly resolved DNS of a turbulent jet flow is expected.

Rao, Ram Mohan↗
DOE OSTI2025

Comparison Study of Conventional and Adaptive Mesh Refinement in Organic Material Decomposition Models

This study compares conventional mesh refinement techniques, specifically Uniform Mesh Refinement (UMR), with a new Adaptive Mesh Refinement (AMR) method, applied to Organic Material Decomposition (OMD) models. The proposed benefit of AMR is that only areas that require refinement, based on minimizing a specific field gradient, are refined thus decreasing model wall time compared to conventional UMR methods. This work specifically focuses on comparing UMR and AMR methods on decomposing (both No-Flow and Porous-Flow material models) Polymeric Methylene Diisocyanate (PMDI) polyurethane foam. Throughout the work, the geometry increased in complexity to assess the refinement methods performance at varying levels geometric intricacy. While AMR has been shown to work well in a variety of applications, the UMR approach proved to be computationally faster, for many of the geometries and foam decomposition models, than AMR. However, it was observed that at higher levels of refinement, greater than 3 UMR, AMR begins to be computationally better. Additionally, the settings used to perform AMR greatly impact its performance, and lessons learned, in terms of OMD models, are shared. Due to physics involved in material decomposition, specifically the evolution of state variables, these problems don’t fully benefit from the advantages of AMR.

36 MATERIALS SCIENCE↗
DOE OSTI2023

On the convergence of an IEQ-based first-order semi-discrete scheme for the Beris-Edwards system

We present a convergence analysis of an unconditionally energy-stable first-order semi-discrete numerical scheme designed for a hydrodynamic Q-tensor model, the so-called Beris-Edwards system, based on the Invariant Energy Quadratization Method (IEQ). The model consists of the Navier–Stokes equations for the fluid flow, coupled to the Q-tensor gradient flow describing the liquid crystal molecule alignment. By using the Invariant Energy Quadratization Method, we obtain a linearly implicit scheme, accelerating the computational speed. However, this introduces an auxiliary variable to replace the bulk potential energy and it is a priori unclear whether the reformulated system is equivalent to the Beris-Edward system. In this work, we prove stability properties of the scheme and show its convergence to a weak solution of the coupled liquid crystal system. We also demonstrate the equivalence of the reformulated and original systems in the weak sense.

Weber, Franziska↗