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All sources NASA NTRS DOE OSTI

DOE OSTI2016

Non-equilibrium relaxation in a stochastic lattice Lotka–Volterra model

We employ Monte Carlo simulations to study a stochastic Lotka–Volterra model on a two-dimensional square lattice with periodic boundary conditions. If the (local) prey carrying capacity is finite, there exists an extinction threshold for the predator population that separates a stable active two-species coexistence phase from an inactive state wherein only prey survive. Holding all other rates fixed, we investigate the non-equilibrium relaxation of the predator density in the vicinity of the critical predation rate. As expected, we observe critical slowing-down, i.e., a power law dependence of the relaxation time on the predation rate, and algebraic decay of the predator density at the extinction critical point. Here, the numerically determined critical exponents are in accord with the established values of the directed percolation universality class. Following a sudden predation rate change to its critical value, one finds critical aging for the predator density autocorrelation function that is also governed by universal scaling exponents. This aging scaling signature of the active-to-absorbing state phase transition emerges at significantly earlier times than the stationary critical power laws, and could thus serve as an advanced indicator of the (predator) population's proximity to its extinction threshold.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Space Charge Simulation in COSY using The Fast Multipole Method

A method is implemented in COSY Infinity that allows the computation of space charge effects of arbitrary and large distributions of particles in an efficient and accurate way based on a variant of the Fast Multipole Method (FMM). It relies on an automatic multigrid-based decomposition of charges in near and far regions and the use of high-order differential algebra methods to obtain decompositions of far fields that lead to an error that scales with a high power of the order. Given an ensemble of N particles, the method allows the computation of the self-fields of all particles on each other with a computational expense that scales as O(N). Further- more, the method allows the computation of all high-order multipoles of the space charge fields that are necessary for the computation of high-order transfer maps and all resulting aberrations. Space charge effects are crucial in modeling the latter stages of the six-dimensional (6D) cooling channel for the Muon Collider. Results of simulating the 6D cooling channel for the Muon Collider using the FMM method and other tools and improvements implemented for ionization cooling lattices are presented.

Loseth, B.↗

NASA NTRS2008

Control Architecture for Robotic Agent Command and Sensing

Control Architecture for Robotic Agent Command and Sensing (CARACaS) is a recent product of a continuing effort to develop architectures for controlling either a single autonomous robotic vehicle or multiple cooperating but otherwise autonomous robotic vehicles. CARACaS is potentially applicable to diverse robotic systems that could include aircraft, spacecraft, ground vehicles, surface water vessels, and/or underwater vessels. CARACaS incudes an integral combination of three coupled agents: a dynamic planning engine, a behavior engine, and a perception engine. The perception and dynamic planning en - gines are also coupled with a memory in the form of a world model. CARACaS is intended to satisfy the need for two major capabilities essential for proper functioning of an autonomous robotic system: a capability for deterministic reaction to unanticipated occurrences and a capability for re-planning in the face of changing goals, conditions, or resources. The behavior engine incorporates the multi-agent control architecture, called CAMPOUT, described in An Architecture for Controlling Multiple Robots (NPO-30345), NASA Tech Briefs, Vol. 28, No. 11 (November 2004), page 65. CAMPOUT is used to develop behavior-composition and -coordination mechanisms. Real-time process algebra operators are used to compose a behavior network for any given mission scenario. These operators afford a capability for producing a formally correct kernel of behaviors that guarantee predictable performance. By use of a method based on multi-objective decision theory (MODT), recommendations from multiple behaviors are combined to form a set of control actions that represents their consensus. In this approach, all behaviors contribute simultaneously to the control of the robotic system in a cooperative rather than a competitive manner. This approach guarantees a solution that is good enough with respect to resolution of complex, possibly conflicting goals within the constraints of the mission to be accomplished by the vehicle(s).

Huntsberger, Terrance↗

DOE OSTI2023

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

Ab initio electronic-structure has remained dichotomous between achievable accuracy and length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to scale. Density functional theory (DFT) scales favorably but remains far from quantum accuracy. We present a framework that breaks this dichotomy by use of three interconnected modules: (i) invDFT: a methodological advance in inverse DFT linking QMB methods to DFT; (ii) MLXC: a machine-learned density functional trained with invDFT data, commensurate with quantum accuracy; (iii) DFT-FE-MLXC: an adaptive higher-order spectral finite-element (FE) based DFT implementation that integrates MLXC with efficient solver strategies and HPC innovations in FE-specific dense linear algebra, mixed-precision algorithms, and asynchronous compute-communication. Furthermore, we demonstrate a paradigm shift in DFT that not only provides an accuracy commensurate with QMB methods in ground-state energies, but also attains an unprecedented performance of 659.7 PFLOPS (43.1% peak FP64 performance) on 619,124 electrons using 8,000 GPU nodes of Frontier supercomputer.

density functional theory↗

NASA NTRS2007

Newton-Euler Dynamic Equations of Motion for a Multi-body Spacecraft

The Magnetospheric MultiScale (MMS) mission employs a formation of spinning spacecraft with several flexible appendages and thruster-based control. To understand the complex dynamic interaction of thruster actuation, appendage motion, and spin dynamics, each spacecraft is modeled as a tree of rigid bodies connected by spherical or gimballed joints. The method presented facilitates assembling by inspection the exact, nonlinear dynamic equations of motion for a multibody spacecraft suitable for solution by numerical integration. The building block equations are derived by applying Newton's and Euler's equations of motion to an "element" consisting of two bodies and one joint (spherical and gimballed joints are considered separately). Patterns in the "mass" and L'force" matrices guide assembly by inspection of a general N-body tree-topology system. Straightforward linear algebra operations are employed to eliminate extraneous constraint equations, resulting in a minimum-dimension system of equations to solve. This method thus combines a straightforward, easily-extendable, easily-mechanized formulation with an efficient computer implementation.

Stoneking, Eric↗

DOE OSTI2014

Effects of ray profile modeling on resolution recovery in clinical CT

Purpose: Iterative image reconstruction gains more and more interest in clinical routine, as it promises to reduce image noise (and thereby patient dose), to reduce artifacts, or to improve spatial resolution. However, among vendors and researchers, there is no consensus of how to best achieve these goals. The authors are focusing on the aspect of geometric ray profile modeling, which is realized by some algorithms, while others model the ray as a straight line. The authors incorporate ray-modeling (RM) in nonregularized iterative reconstruction. That means, instead of using one simple single needle beam to represent the x-ray, the authors evaluate the double integral of attenuation path length over the finite source distribution and the finite detector element size in the numerical forward projection. Our investigations aim at analyzing the resolution recovery (RR) effects of RM. Resolution recovery means that frequencies can be recovered beyond the resolution limit of the imaging system. In order to evaluate, whether clinical CT images can benefit from modeling the geometrical properties of each x-ray, the authors performed a 2D simulation study of a clinical CT fan-beam geometry that includes the precise modeling of these geometrical properties. Methods: All simulations and reconstructions are performed in native fan-beam geometry. A water phantom with resolution bar patterns and a Forbild thorax phantom with circular resolution patterns representing calcifications in the heart region are simulated. An FBP reconstruction with a Ram–Lak kernel is used as a reference reconstruction. The FBP is compared to iterative reconstruction techniques with and without RM: An ordered subsets convex (OSC) algorithm without any RM (OSC), an OSC where the forward projection is modeled concerning the finite focal spot and detector size (OSC-RM) and an OSC with RM and with a matched forward and backprojection pair (OSC-T-RM, T for transpose). In all cases, noise was matched to be able to focus on comparing spatial resolution. The authors use two different simulation settings. Both are based on the geometry of a typical clinical CT system (0.7 mm detector element size at isocenter, 1024 projections per rotation). Setting one has an exaggerated source width of 5.0 mm. Setting two has a realistically small source width of 0.5 mm. The authors also investigate the transition from setting one to two. To quantify image quality, the authors analyze line profiles through the resolution patterns to define a contrast factor (CF) for contrast-resolution plots, and the authors compare the normalized cross-correlation (NCC) with respect to the ground truth of the circular resolution patterns. To independently analyze whether RM is of advantage, the authors implemented several iterative reconstruction algorithms: The statistical iterative reconstruction algorithm OSC, the ordered subsets simultaneous algebraic reconstruction technique (OSSART) and another statistical iterative reconstruction algorithm, denoted with ordered subsets maximum likelihood (OSML) algorithm. All algorithms were implemented both without RM (denoted as OSC, OSSART, and OSML) and with RM (denoted as OSC-RM, OSSART-RM, and OSML-RM). Results: For the unrealistic case of a 5.0 mm focal spot the CF can be improved by a factor of two due to RM: the 4.2 LP/cm bar pattern, which is the first bar pattern that cannot be resolved without RM, can be easily resolved with RM. For the realistic case of a 0.5 mm focus, all results show approximately the same CF. The NCC shows no significant dependency on RM when the source width is smaller than 2.0 mm (as in clinical CT). From 2.0 mm to 5.0 mm focal spot size increasing improvements can be observed with RM. Conclusions: Geometric RM in iterative reconstruction helps improving spatial resolution, if the ray cross-section is significantly larger than the ray sampling distance. In clinical CT, however, the ray is not much thicker than the distance between neighboring ray centers, as the focal spot size is small and detector crosstalk is negligible, due to reflective coatings between detector elements. Therefore,RM appears not to be necessary in clinical CT to achieve resolution recovery.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2018

Motion of a Rigid Body in a Special Lorentz Gas: Loss of Memory Effect

Linear motion of a rigid body in a special kind of Lorentz gas is mathematically analyzed. The rigid body moves against gas drag according to Newton’s equation. The gas model is a special Lorentz gas consisting of gas molecules and background obstacles, which was introduced in Tsuji and Aoki (J Stat Phys 146:620–645, 2012). The specular boundary condition is imposed on the resulting kinetic equation. This study complements the numerical study by Tsuji and Aoki cited above—although the setting in this paper is slightly different from theirs, qualitatively the same asymptotic behavior is proved: The velocity V(t) of the rigid body decays exponentially if the obstacles undergo thermal motion; if the obstacles are motionless, then the velocity V(t) decays algebraically with a rate t{sup − 5} independent of the spatial dimension. This demonstrates the idea that interaction of the molecules with the background obstacles destroys the memory effect due to recollision.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Unraveling spectral shapes of adventitious carbon on gold using a time-resolved high-resolution X-ray photoelectron spectroscopy and principal component analysis

To extract chemical information reliably, we propose a new data processing method based both on the creation of information vectors and on a vector base change. The originality of this method is the combination of the different core XPS peaks, Auger and/or valence bands in a single vector. We show that the measurement of a sample upon its progressive chemical change, such as accumulation of the adventitious carbon, allows us to create a new vector basis using linear algebra and Principal Component Analysis. In this work, we demonstrate the application of this method using adventitious carbon films on Au foil utilizing Au 4f, C 1s and O 1s spectral envelopes. This method expands the possibilities of XPS measured chemical environment analysis and is an operator-unbiased solution for materials for which the reference XPS spectra are not available. In this demonstration, the emphasis is placed on identifying changes in a C 1s peak assumed to be adventitious carbon and highlight uncertainties associated with calibrating the binding energy scale using a simple peak model to identify a component C 1s assumed to be saturated hydrocarbon in origin.

36 MATERIALS SCIENCE↗

NASA NTRS1986

Spline-based distributed system identification with application to large space antennas

A parameter and state estimation technique for distributed models is demonstrated through the solution of a problem generic to large space antenna system identification. Assuming the position of the reflective surface of the maypole (hoop/column) antenna to be approximated by the static two-dimensional, stretched-membrane partial differential equation with variable-stiffness coefficient functions, a spline-based approximation procedure is described that estimates the shape and stiffness functions from data set observations. For given stiffness functions, the Galerkin projection with linear spline-based functions is applied to project the distributed problem onto a finite-dimensional subspace wherein algebraic equations exist for determining a static shape (state) prediction. The stiffness functions are then parameterized by cubic splines and the parameters estimated by an output error technique. Numerical results are presented for data descriptive of a 100-m-diameter maypole antenna.

Banks, H. T.↗

DOE OSTI2025

RG-stable parameter relations of a scalar field theory in absence of a symmetry

Abstract The stability of tree-level relations among the parameters of a quantum field theory with respect to renormalization group (RG) running is typically explained by the existence of a symmetry. We examine a toy model of a quantum field theory of two real scalars in which a tree-level relation among the squared-mass parameters of the scalar potential appears to be RG-stable without the presence of an appropriate underlying symmetry. The stability of this relation with respect to renormalization group running can be explained by complexifying the original scalar field theory. It is then possible to exhibit a symmetry that guarantees the relations of relevant beta functions of squared-mass parameters of the complexified theory. Among these relations, we can identify equations that are algebraically identical to the corresponding equations that guarantee the stability of the relations among the squared-mass parameters of the original real scalar field theory where the symmetry of the complexified theory is no longer present.

Haber, Howard E. (ORCID:0000000173388104)↗

DOE OSTI2016

Generalization of mixed multiscale finite element methods with applications

Many science and engineering problems exhibit scale disparity and high contrast. The small scale features cannot be omitted in the physical models because they can affect the macroscopic behavior of the problems. However, resolving all the scales in these problems can be prohibitively expensive. As a consequence, some types of model reduction techniques are required to design efficient solution algorithms. For practical purpose, we are interested in mixed finite element problems as they produce solutions with certain conservative properties. Existing multiscale methods for such problems include the mixed multiscale finite element methods. We show that for complicated problems, the mixed multiscale finite element methods may not be able to produce reliable approximations. This motivates the need of enrichment for coarse spaces. Two enrichment approaches are proposed, one is based on generalized multiscale finte element metthods (GMsFEM), while the other is based on spectral element-based algebraic multigrid (rAMGe). The former one, which is called mixed GMsFEM, is developed for both Darcy’s flow and linear elasticity. Application of the algorithm in two-phase flow simulations are demonstrated. For linear elasticity, the algorithm is subtly modified due to the symmetry requirement of the stress tensor. The latter enrichment approach is based on rAMGe. The algorithm differs from GMsFEM in that both of the velocity and pressure spaces are coarsened. Due the multigrid nature of the algorithm, recursive application is available, which results in an efficient multilevel construction of the coarse spaces. Stability, convergence analysis, and exhaustive numerical experiments are carried out to validate the proposed enrichment approaches. iii

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1937

Spinning Characteristics of Wings III : a Rectangular and Tapered Clark Y Monoplane Wing with Rounded Tips

An investigation was made to determine the spinning characteristics of Clark Y monoplane wings with different plan forms. A rectangular wing and a wing tapered 5:2, both with rounded tips, were tested on the N.A.C.A. spinning balance in the 5-foot vertical wind tunnel. The aerodynamic characteristics of the models and a prediction of the angles of sideslip for steady spins are given. Also included is an estimate of the yawning moment that must be furnished by the parts of the airplane to balance the inertia couples and wing yawing moment for spinning equilibrium. The effects on the spin of changes in plan form and of variations of some of the important parameters are discussed and the results are compared with those for a rectangular wing with square tips. It is concluded that for a conventional monoplane using Clark Y wing the sideslip will be algebraically larger for the wing with the rounded tip than for the wing with the square tip and will be largest for the tapered wing. The effect of plan form on the spin will vary with the type of airplane; and the provision of a yawing-moment coefficient of -0.025 (i.e., opposing the spin) by the tail, fuselage, and interference effects will insure against the attainment of equilibrium on a steady spin for any of the plan forms tested and for any of the parameters used in the analysis.

Bamber, M J↗

DOE OSTI2024

A fast and accurate domain decomposition nonlinear manifold reduced order model

Here, this paper integrates nonlinear-manifold reduced order models (NM-ROMs) with domain decomposition (DD). NM ROMs approximate the full order model (FOM) state in a nonlinear-manifold by training a shallow, sparse autoencoder using FOM snapshot data. These NM-ROMs can be advantageous over linear-subspace ROMs (LS-ROMs) for problems with slowly decaying Kolmogorov n-width. However, the number of NM-ROM parameters that need to be trained scales with the size of the FOM. Moreover, for “extreme-scale” problems, the storage of high-dimensional FOM snapshots alone can make ROM training expensive. To alleviate the training cost, this paper applies DD to the FOM, computes NM-ROMs on each subdomain, and couples them to obtain a global NM-ROM. This approach has several advantages: Subdomain NM-ROMs can be trained in parallel, involve fewer parameters to be trained than global NM-ROMs, require smaller subdomain FOM dimensional training data, and can be tailored to subdomain specific features of the FOM. The shallow, sparse architecture of the autoencoder used in each subdomain NM-ROM allows application of hyper-reduction (HR), reducing the complexity caused by nonlinearity and yielding computational speedup of the NM-ROM. This paper provides the first application of NM-ROM (with HR) to a DD problem. In particular, this paper details an algebraic DD reformulation of the FOM, training a NM-ROM with HR for each sub domain, and a sequential quadratic programming (SQP) solver to evaluate the coupled global NM-ROM. Theoretical convergence results for the SQP method and a priori and a posteriori error estimates for the DD NM-ROM with HR are provided. The proposed DD NM-ROM with HR approach is numerically compared to a DD LS-ROM with HR on the 2D steady-state Burgers’ equation, showing an order of magnitude improvement in accuracy of the proposed DD NM-ROM over the DD LS-ROM.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

Xyce(™) Parallel Electronic Simulator

The Xyce Parallel Electronic Simulator simulates electronic circuit behavior in DC, AC, HB, MPDE and transient mode using standard analog (DAE) and/or device (PDE) device models including several age and radiation aware devices. It supports a variety of computing platforms (both serial and parallel) computers. Lastly, it uses a variety of modern solution algorithms dynamic parallel load-balancing and iterative solvers.! ! Xyce is primarily used to simulate the voltage and current behavior of a circuit network (a network of electronic devices connected via a conductive network). As a tool, it is mainly used for the design and analysis of electronic circuits.! ! Kirchoff's conservation laws are enforced over a network using modified nodal analysis. This results in a set of differential algebraic equations (DAEs). The resulting nonlinear problem is solved iteratively using a fully coupled Newton method, which in turn results in a linear system that is solved by either a standard sparse-direct solver or iteratively using Trilinos linear solver packages, also developed at Sandia National Laboratories.

Source record↗

DOE OSTI2022

Xyce(™) Parallel Electronic Simulator v.7.5

Source record↗

DOE OSTI2013

Xyce(™) Parallel Electronic Simulator v.7.6

Keiter, Eric↗

DOE OSTI2018

Tensor networks, p -adic fields, and algebraic curves: arithmetic and the AdS 3 /CFT 2 correspondence

One of the many remarkable properties of conformal field theory in two dimensions is its connection to algebraic geometry. Since every compact Riemann surface is a projective algebraic curve, many constructions of interest in physics (which a priori depend on the analytic structure of the spacetime) can be formulated in purely algebraic language. This opens the door to interesting generalizations, obtained by taking another choice of field: for instance, the p-adics. Herein, we generalize the $\mathrm{AdS} / \mathrm{CFT}$ correspondence according to this principle; the result is a formulation of holography in which the bulk geometry is discrete—the Bruhat–Tits tree for $\mathrm{PGL} (2, \mathbb{Q}_p)$—but the group of bulk isometries nonetheless agrees with that of boundary conformal transformations and is not broken by discretization. We anticipate that this forms the natural geometric setting for tensor networks that have been proposed as models of bulk reconstruction via quantum error correcting codes; in certain cases, geodesics in the Bruhat–Tits tree reproduce those constructed using quantum error correction. Other aspects of holography also hold: Standard holographic results for massive free scalar fields in a fixed background carry over to the tree, whose vertical direction can be interpreted as a renormalization-group scale for modes in the boundary $\mathrm{CFT}$. Higher-genus bulk geometries (the $\mathrm{BTZ}$ black hole and its generalizations) can be understood straightforwardly in our setting, and the Ryu–Takayanagi formula for the entanglement entropy appears naturally

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1999

A Viscoelastic Hybrid Shell Finite Element

An elastic large displacement thick-shell hybrid finite element is modified to allow for the calculation of viscoelastic stresses. Internal strain variables are introduced at he element's stress nodes and are employed to construct a viscous material model. First order ordinary differential equations relate the internal strain variables to the corresponding elastic strains at the stress nodes. The viscous stresses are computed from the internal strain variables using viscous moduli which are a fraction of the elastic moduli. The energy dissipated by the action of the viscous stresses in included in the mixed variational functional. Nonlinear quasi-static viscous equilibrium equations are then obtained. Previously developed Taylor expansions of the equilibrium equations are modified to include the viscous terms. A predictor-corrector time marching solution algorithm is employed to solve the algebraic-differential equations. The viscous shell element is employed to numerically simulate a stair-step loading and unloading of an aircraft tire in contact with a frictionless surface.

Johnson, Arthur↗