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All sources NASA NTRS DOE OSTI

DOE OSTI2014

Hamiltonian and action formalisms for two-dimensional gyroviscous magnetohydrodynamics

A general procedure for constructing action principles for continuum models via a generalization of Hamilton's principle of mechanics is described. Through the procedure, an action principle for a gyroviscous magnetohydrodynamics model is constructed. The model is shown to agree with a reduced version of Braginskii's fluid equations. The construction reveals the origin of the gyromap, a device used to derive previous gyrofluid models. Also, a systematic reduction procedure is presented for obtaining the Hamiltonian structure in terms of the noncanonical Poisson bracket. The construction procedure yields a class of Casimir invariants, which are then used to construct variational principles for equilibrium equations with flow and gyroviscosity. The procedure for obtaining reduced fluid models with gyroviscosity is also described.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

High-order matrix-free incompressible flow solvers with GPU acceleration and low-order refined preconditioners

In this work, we present a matrix-free flow solver for high-order finite element discretizations of the incompressible Navier-Stokes and Stokes equations with GPU acceleration. For high polynomial degrees, assembling the matrix for the linear systems resulting from the finite element discretization can be prohibitively expensive, both in terms of computational complexity and memory. For this reason, it is necessary to develop matrix-free operators and preconditioners, which can be used to efficiently solve these linear systems without access to the matrix entries themselves. The matrix-free operator evaluations utilize GPU-accelerated sum-factorization techniques to minimize memory movement and maximize throughput. The preconditioners developed in this work are based on a low-order refined methodology with parallel subspace corrections, as described for diffusion problems in [1]. The saddle-point Stokes system is solved using block-preconditioning techniques, which are robust in mesh size, polynomial degree, time step, and viscosity. For the incompressible Navier-Stokes equations, we make use of projection (fractional step) methods, which require Helmholtz and Poisson solves at each time step. The performance of our flow solvers is assessed on several benchmark problems in two and three spatial dimensions.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1990

Application of the TRANAIR rectangular grid approach to the aerodynamic analysis of complex configurations

A numerical method is described which uses a rectangular grid to solve the nonlinear full potential equation about complex configurations. The grid is locally refined to resolve high velocity gradients arising from leading edge expansions or shock waves. The grid penetrates the boundary (described by networks of quadrilateral panels) and is generated automatically. Discrete operators are constructed using the finite element method. The system of nonlinear discrete equations is solved iteratively using a Krylov subspace method preconditioned by an exterior Poisson solver and a direct sparse solver. The primary emphasis is to provide design engineers with an aerodynamic analysis tool (the TRANAIR code) which is accurate, reliable, economical, and flexible to use. Computational results for many interesting configurations are presented.

Johnson, Forrester T.↗

DOE OSTI2022

The kinetic origin of the fluid helicity—A symmetry in the kinetic phase space

Helicity, a topological degree that measures the winding and linking of vortex lines, is preserved by ideal (barotropic) fluid dynamics. In the context of the Hamiltonian description, the helicity is a Casimir invariant characterizing a foliation of the associated Poisson manifold. Casimir invariants are special invariants that depend on the Poisson bracket, not on the particular choice of the Hamiltonian. The total mass (or particle number) is another Casimir invariant, whose invariance guarantees the mass (particle) conservation (independent of any specific choice of the Hamiltonian). In a kinetic description (e.g., that of the Vlasov equation), the helicity is no longer an invariant (although the total mass remains a Casimir of the Vlasov’s Poisson algebra). The implication is that some “kinetic effect” can violate the constancy of the helicity. To elucidate how the helicity constraint emerges or submerges, we examine the fluid reduction of the Vlasov system; the fluid (macroscopic) system is a “sub-algebra” of the kinetic (microscopic) Vlasov system. In the Vlasov system, the helicity can be conserved if a special helicity symmetry condition holds. To put it another way, breaking helicity symmetry induces a change in the helicity. We delineate the geometrical meaning of helicity symmetry and show that for a special class of flows (the so-called epi-two-dimensional flows), the helicity symmetry is written as ∂γ = 0 for a coordinate γ of the configuration space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

A self-consistent hybrid model of kinetic striations in low-current argon discharges

A self-consistent hybrid model of standing and moving striations was developed for low-current DC discharges in noble gases. We introduced the concept of surface diffusion in phase space ( r , u ) (where u denotes the electron kinetic energy) described by a tensor diffusion in the nonlocal Fokker–Planck kinetic equation for electrons in the collisional plasma. Electrons diffuse along surfaces of constant total energy ε = u - eφ ( r ) between energy jumps in inelastic collisions with atoms. Numerical solutions of the 1d1u kinetic equation for electrons were obtained by two methods and coupled to ion transport and Poisson solver. We studied the dynamics of striation formation in Townsend and glow discharges in argon gas at low discharge currents using a two-level excitation-ionization model and a ‘full-chemistry’ model, which includes stepwise and Penning ionization. Standing striations appeared in Townsend and glow discharges at low currents, and moving striations were obtained for the discharge currents exceeding a critical value. These waves originate at the anode and propagate towards the cathode. We have seen two types of moving striations with the two-level and full-chemistry models, which resemble the s and p striations previously observed in the experiments. Simulations indicate that processes in the anode region could control moving striations in the positive column plasma. The developed model helps clarify the nature of standing and moving striations in DC discharges of noble gases at low discharge currents and low gas pressures.

Physics↗

NASA NTRS1975

The geometric approach to sets of ordinary differential equations and Hamiltonian dynamics

The calculus of differential forms is used to discuss the local integration theory of a general set of autonomous first order ordinary differential equations. Geometrically, such a set is a vector field V in the space of dependent variables. Integration consists of seeking associated geometric structures invariant along V: scalar fields, forms, vectors, and integrals over subspaces. It is shown that to any field V can be associated a Hamiltonian structure of forms if, when dealing with an odd number of dependent variables, an arbitrary equation of constraint is also added. Families of integral invariants are an immediate consequence. Poisson brackets are isomorphic to Lie products of associated CT-generating vector fields. Hamilton's variational principle follows from the fact that the maximal regular integral manifolds of a closed set of forms must include the characteristics of the set.

Estabrook, F. B.↗

NASA NTRS1986

Solution of elliptic PDEs by fast Poisson solvers using a local relaxation factor

A large class of two- and three-dimensional, nonseparable elliptic partial differential equations (PDEs) is presently solved by means of novel one-step (D'Yakanov-Gunn) and two-step (accelerated one-step) iterative procedures, using a local, discrete Fourier analysis. In addition to being easily implemented and applicable to a variety of boundary conditions, these procedures are found to be computationally efficient on the basis of the results of numerical comparison with other established methods, which lack the present one's: (1) insensitivity to grid cell size and aspect ratio, and (2) ease of convergence rate estimation by means of the coefficient of the PDE being solved. The two-step procedure is numerically demonstrated to outperform the one-step procedure in the case of PDEs with variable coefficients.

Chang, Sin-Chung↗

NASA NTRS1948

A general small-deflection theory for flat sandwich plates

A small-deflection theory is developed for the elastic behavior of orthotropic flat plates in which deflections due to shear are taken into account. In this theory, which covers all types of flat sandwich construction, a plate is characterized by seven physical constants (five stiffnesses and two Poisson ratios) of which six are independent. Both the energy expression and the differential equations are developed. Boundary conditions corresponding to simply supported, clamped, and elastically restrained edges are considered.

Libove, Charles↗

DOE OSTI2017

Variational principle for the parallel-symplectic representation of electromagnetic gyrokinetic theory

The nonlinear (full-f) electromagnetic gyrokinetic Vlasov-Maxwell equations are derived in the parallel-symplectic representation from an Eulerian gyrokinetic variational principle. The gyrokinetic Vlasov-Maxwell equations are shown to possess an exact energy conservation law, which is derived by the Noether method from the gyrokinetic variational principle. Here, the gyrocenter Poisson bracket and the gyrocenter Jacobian contain contributions from the perturbed magnetic field. Lastly, in the full-f formulation of the gyrokinetic Vlasov-Maxwell theory presented here, the gyrocenter parallel-Ampere equation contains a second-order contribution to the gyrocenter current density that is derived from the second-order gyrocenter ponderomotive Hamiltonian.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

A fast implicit solver for semiconductor models in one space dimension

Several different approaches are proposed for solving fully implicit discretizations of a simplified Boltzmann-Poisson system with a linear relaxation-type collision kernel. This system models the evolution of free electrons in semiconductor devices under a low-density assumption. At each implicit time step, the discretized system is formulated as a fixed-point problem, which can then be solved with a variety of methods. A key algorithmic component in all the approaches considered here is a recently developed sweeping algorithm for Vlasov-Poisson systems. A synthetic acceleration scheme has been implemented to accelerate the convergence of iterative solvers by using the solution to a drift-diffusion equation as a preconditioner. The performance of four iterative solvers and their accelerated variants has been compared on problems modeling semiconductor devices with various electron mean-free-path.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1989

Predictions of Poisson's ratio in cross-ply laminates containing matrix cracks and delaminations

A damage-dependent constitutive model for laminated composites has been developed for the combined damage modes of matrix cracks and delaminations. The model is based on the concept of continuum damage mechanics and uses second-order tensor valued internal state variables to represent each mode of damage. The internal state variables are defined as the local volume average of the relative crack face displacements. Since the local volume for delaminations is specified at the laminate level, the constitutive model takes the form of laminate analysis equations modified by the internal state variables. Model implementation is demonstrated for the laminate engineering modulus E(x) and Poisson's ratio nu(xy) of quasi-isotropic and cross-ply laminates. The model predictions are in close agreement to experimental results obtained for graphite/epoxy laminates.

Harris, Charles E.↗

DOE OSTI2016

A Hamiltonian approach to Thermodynamics

In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic Mechanics. Our proposal is constructed on top of a usual symplectic manifold, where phase space is even dimensional and one has well-defined Poisson brackets. The main idea is the introduction of an extended phase space where thermodynamic equations of state are realized as constraints. We are then able to apply the canonical transformation toolkit to thermodynamic problems. Throughout this development, Dirac’s theory of constrained systems is extensively used. To illustrate the formalism, we consider paradigmatic examples, namely, the ideal, van der Waals and Clausius gases. - Highlights: • A strictly Hamiltonian approach to Thermodynamics is proposed. • Dirac’s theory of constrained systems is extensively used. • Thermodynamic equations of state are realized as constraints. • Thermodynamic potentials are related by canonical transformations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Physics-Based Machine Learning Methods for U-235 Forensics Signatures

Signatures of low-intensity U-235 sources have been recently studied by utilizing a variety of machine learning (ML) classifiers using features derived from gamma spectral measurements collectedunder structured campaigns. Several ML classifiers, such as ensemble of tress and classification trees, revealed misleadingly-optimistic training error due to over-fitting, and furthermore,their performance is not directly relatable to the physical properties due to their data-driven, opaque designs. We present a regression-based ML method that first estimates the inverse distanceto the source and then utilizes a threshold to infer its presence, by representing the background as a source located at an infinite distance. For the inverse distance estimation, we study the ensembleof trees and Gaussian process regression methods, and a hyper parameter auto-tuning and selection method that employs five regression estimators. These methods avoid the over-fittingobserved in several ML classifiers, while providing the classification error nearly comparable to them based on independent test data. Their error is directly related to estimates of the inversephysical distance to source, and the precision of error determines the seperability property that determines the false alarm and missed detection rates. The property of monotonic decrease of thesource strength with increasing detector distance combined with Poisson distribution of measurements is utilized to analytically validate these methods by deriving the generalization equations ofunderlying regression methods.

Rao, Nageswara↗

DOE OSTI2024

Physics-Based Machine Learning Methods for U-235 Forensics Signatures

Signatures of low-intensity U-235 sources have been recently studied by utilizing a variety of machine learning (ML) classifiers using features derived from gamma spectral measurements collected under structured campaigns. Several ML classifiers, such as ensemble of tress and classification trees, revealed misleadingly-optimistic training error due to over-fitting, and furthermore, their performance is not directly relatable to the physical properties due to their data-driven, opaque designs. We present a regression-based ML method that first estimates the inverse distance to the source and then utilizes a threshold to infer its presence, by representing the background as a source located at an infinite distance. For the inverse distance estimation, we study the ensemble of trees and Gaussian process regression methods, and a hyper parameter auto-tuning and selection method that employs five regression estimators. These methods avoid the over-fitting observed in several ML classifiers, while providing the classification error nearly comparable to them based on independent test data. Their error is directly related to estimates of the inverse physical distance to source, and the precision of error determines the seperability property that determines the false alarm and missed detection rates. The property of monotonic decrease of the source strength with increasing detector distance combined with Poisson distribution of measurements is utilized to analytically validate these methods by deriving the generalization equations of underlying regression methods.

Rao, Nageswara↗

DOE OSTI2014

Field theory and weak Euler-Lagrange equation for classical particle-field systems

It is commonly believed that energy-momentum conservation is the result of space-time symmetry. However, for classical particle-field systems, e.g., Klimontovich-Maxwell and Klimontovich- Poisson systems, such a connection hasn't been formally established. The difficulty is due to the fact that particles and the electromagnetic fields reside on different manifolds. To establish the connection, the standard Euler-Lagrange equation needs to be generalized to a weak form. Using this technique, energy-momentum conservation laws that are difficult to find otherwise can be systematically derived.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Comparison of different moment-closure approximations for stochastic chemical kinetics

In recent years, moment-closure approximations (MAs) of the chemical master equation have become a popular method for the study of stochastic effects in chemical reaction systems. Several different MA methods have been proposed and applied in the literature, but it remains unclear how they perform with respect to each other. In this paper, we study the normal, Poisson, log-normal, and central-moment-neglect MAs by applying them to understand the stochastic properties of chemical systems whose deterministic rate equations show the properties of bistability, ultrasensitivity, and oscillatory behaviour. Our results suggest that the normal MA is favourable over the other studied MAs. In particular, we found that (i) the size of the region of parameter space where a closure gives physically meaningful results, e.g., positive mean and variance, is considerably larger for the normal closure than for the other three closures, (ii) the accuracy of the predictions of the four closures (relative to simulations using the stochastic simulation algorithm) is comparable in those regions of parameter space where all closures give physically meaningful results, and (iii) the Poisson and log-normal MAs are not uniquely defined for systems involving conservation laws in molecule numbers. We also describe the new software package MOCA which enables the automated numerical analysis of various MA methods in a graphical user interface and which was used to perform the comparative analysis presented in this paper. MOCA allows the user to develop novel closure methods and can treat polynomial, non-polynomial, as well as time-dependent propensity functions, thus being applicable to virtually any chemical reaction system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

ElasTool v3.0: Efficient computational and visualization toolkit for elastic and mechanical properties of materials

Efficient computation and visualization of elastic and mechanical properties are crucial in the selection of materials and the design of new materials. Here, the ElasTool v3.0 toolkit marks a significant advancement in the computational analysis and visualization of elastic and mechanical properties of materials, essential in material selection and design. This enhanced version extends beyond standard calculations like elastic tensor, Young's modulus, bulk modulus, and Poisson's ratio. It introduces capabilities for computing minimum thermal conductivity, linear compressibility, rendering the Christoffel equation, and elastic energy density. Notably, it integrates advanced visualization tools, including compatibility with Plotly and Elate web platforms for interactive web-based property exploration. A key feature of ElasTool v3.0 is the implementation of second-order elastic constants (SOECs) for tubular 2D-based nanostructures and nanotubes. Leveraging high-efficiency strain-matrix sets (OHESS), the toolkit now facilitates efficient computation of elastic constants and mechanical properties at both zero and finite temperatures for 1D, 2D, and 3D dimensions. ElasTool is openly accessible on GitHub: https://github.com/gmp007/elastool.

1D, 2D, 3D, and tubular 2D nanostructure and nanot↗

DOE OSTI2017

Generating log-normal mock catalog of galaxies in redshift space

We present a public code to generate a mock galaxy catalog in redshift space assuming a log-normal probability density function (PDF) of galaxy and matter density fields. We draw galaxies by Poisson-sampling the log-normal field, and calculate the velocity field from the linearised continuity equation of matter fields, assuming zero vorticity. This procedure yields a PDF of the pairwise velocity fields that is qualitatively similar to that of N-body simulations. We check fidelity of the catalog, showing that the measured two-point correlation function and power spectrum in real space agree with the input precisely. We find that a linear bias relation in the power spectrum does not guarantee a linear bias relation in the density contrasts, leading to a cross-correlation coefficient of matter and galaxies deviating from unity on small scales. We also find that linearising the Jacobian of the real-to-redshift space mapping provides a poor model for the two-point statistics in redshift space. That is, non-linear redshift-space distortion is dominated by non-linearity in the Jacobian. The power spectrum in redshift space shows a damping on small scales that is qualitatively similar to that of the well-known Fingers-of-God (FoG) effect due to random velocities, except that the log-normal mock does not include random velocities. This damping is a consequence of non-linearity in the Jacobian, and thus attributing the damping of the power spectrum solely to FoG, as commonly done in the literature, is misleading.

79 ASTRONOMY AND ASTROPHYSICS↗