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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

A 'skewed' lognormal approximation to the probablility distribution function of the large-scale density field

I propose a method to fit the probability distribution function (PDF) of the large-scale density field rho, motivated by a Lagrangian version of the continuity equation. It consists in applying the Edgeworth expansion to the quantity Phi identical with log rho - mean value of log rho. The method is tested on the matter particle distribution in two cold dark matter N-body simulations of different physical sizes to cover a large dynamic range. It is seen to be very efficient, even in the nonlinear regime, and may thus be used as an analytical tool to study the effect on the PDF of the transition between the weakly nonlinear regime and the highly nonlinear regime.

Colombi, S.↗
DOE OSTI2022

Instanton Effects in Euclidean vacuum, Real Time Production, and in the Light-front Wave Functions

Nontrivial topological structures of non-Abelian gauge fields were discovered in the 1970s. Instanton solutions, describing vacuum tunneling through topological barriers, have fermionic zero modes which are at the origin of ‘t Hooft effective Lagrangian. In the 1980s, instanton ensembles have been used to explain chiral symmetry breaking. In the 1990s, a large set of numerical simulations were performed deriving Euclidean correlation functions. The special role of scalar diquarks in nucleons and color superconductivity in dense quark matter has been elucidated. In these lectures, we discuss further developments of physics related to gauge topology. We show that the instanton–anti-instanton “streamline” configurations describe “sphaleron transitions” in high-energy collisions, which result in production of hadronic clusters with nontrivial topological/chiral charges. (They are not yet observed, but discussions of dedicated experiments at the LHC and RHIC are ongoing.) Another new direction is instanton effects in hadronic spectroscopy, both in the rest frame and on the light front. We will discuss their role in central and spin-dependent potentials, form factors and antiquark nuclear “sea”. Finally, we summarize the advances in the semiclassical theory of deconfinement, and chiral phase transitions at finite temperature, in QCD, and in some of its “deformed” versions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1997

Nonlinear Rescaling and Proximal-Like Methods in Convex Optimization

The nonlinear rescaling principle (NRP) consists of transforming the objective function and/or the constraints of a given constrained optimization problem into another problem which is equivalent to the original one in the sense that their optimal set of solutions coincides. A nonlinear transformation parameterized by a positive scalar parameter and based on a smooth scaling function is used to transform the constraints. The methods based on NRP consist of sequential unconstrained minimization of the classical Lagrangian for the equivalent problem, followed by an explicit formula updating the Lagrange multipliers. We first show that the NRP leads naturally to proximal methods with an entropy-like kernel, which is defined by the conjugate of the scaling function, and establish that the two methods are dually equivalent for convex constrained minimization problems. We then study the convergence properties of the nonlinear rescaling algorithm and the corresponding entropy-like proximal methods for convex constrained optimization problems. Special cases of the nonlinear resealing algorithm are presented. In particular a new class of exponential penalty-modified barrier functions methods is introduced.

Polyak, Roman↗
DOE OSTI2023

Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models

Here, a shadow molecular dynamics scheme for flexible charge models is presented where the shadow Born–Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, is modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born–Oppenheimer molecular dynamics (BOMD). XL-BOMD provides stable dynamics while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO 2 ) and a molecular system of liquid water. The combined ACE+XL-QEq molecular dynamics simulations are stable over a wide range of temperatures both for the oxide and for the molecular systems and provide a precise sampling of the Born–Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems

Here, we present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear–electronic orbital (NEO) theory and real-time time-dependent density functional theory for extended periodic systems. In addition to a quantum dynamical treatment of electrons and selected protons, this approach allows for the classical movement of all other nuclei to be taken into account in simulations of condensed matter systems. Furthermore, we introduce a Lagrangian formulation for the traveling proton basis approach and propose new schemes to enhance its application for extended periodic systems. Validation and proof-of-principle applications are performed on electronically excited proton transfer in the o-hydroxybenzaldehyde molecule with explicit solvating water molecules. These simulations demonstrate the importance of solvation dynamics and a quantum treatment of transferring protons. This work broadens the applicability of the NEO Ehrenfest dynamics approach for studying complex heterogeneous systems in the condensed phase.

Calculus of variations↗
NASA NTRS2018

Acoustic Radiation Pressure

The theoretical foundation of acoustic radiation pressure in plane wave beams is reexamined. It is shown from finite deformation theory and the Boltzmann-Ehrenfest Adiabatic Principle that the Brillouin stress tensor (BST) is the radiation stress in Lagrangian coordinates (not Eulerian coordinates) and that the terms in the BST are not the momentum flux density and mean excess Eulerian stress but are simply contributions to the variation in the wave oscillation period resulting from changes in path length and true wave velocity, respectively, from virtual variations in the strain. It is shown that the radiation stress in Eulerian coordinates is the mean Cauchy stress (not the momentum flux density, as commonly assumed) and that Langevin's second relation does not yield an assessment of the mean Eulerian pressure, since the enthalpy used in the traditional derivations is a function of the thermodynamic tensions - not the Eulerian pressure. It is shown that the transformation between Lagrangian and Eulerian quantities cannot be obtained from the commonly-used expansion of one of the quantities in terms of the particle displacement, since the expansion provides only the difference between the value of the quantity at two different points in Cartesian space separated by the displacement. The proper transformation is obtained only by employing the transformation coefficients of finite deformation theory, which are defined in terms of the displacement gradients. Finite deformation theory leads to the result that for laterally unconfined, plane waves the Lagrangian and Eulerian radiation pressures are equal with the value (1/4)(2K) along the direction of wave propagation, where (K) is the mean kinetic energy density, and zero in directions normal to the propagation direction. This is contrary to the Langevin result that the Lagrangian radiation pressure in the propagation direction is equal to (2K) and the BST result that the Eulerian radiation pressure in that direction is the momentum flux density.

Finite deformation theory↗
NASA NTRS1973

Variational calculations for resonance oscillations of inhomogeneous plasmas

The electrostatic resonance properties of an inhomogeneous plasma column are reported by application of the Rayleigh-Ritz method. A description of the rf equation of motion and pressure term that expresses the system of equations in Euler-Lagrange form is presented. The Rayleigh-Ritz procedure is applied to the corresponding Lagrangian to obtain approximate resonance frequencies and eigenfunctions. An appropriate set of trial coordinate functions is defined, which leads to frequency and eigenfunction estimates.

Peng, Y. K. M.↗
NASA NTRS1975

Variational calculations for resonance oscillations of inhomogeneous plasmas

The electrostatic resonance properties of an inhomogeneous plasma column are treated by the Rayleigh-Ritz method. In contrast to Parker, Nickel & Gould (1964), who carried out an exact computation, the present treatment uses a description of the RF equation of motion and pressure term that allows one to express the system of equations in Euler-Lagrange form. The Rayleigh-Ritz procedure is then applied to the corresponding Lagrangian, to obtain approximate resonance frequences and eigenfunctions. An appropriate set of trial coordinate functions is defined, which leads to frequency and eigenfunction estimates in excellent agreement with the work of Parker et al. (1964).

Peng, Y.-K. M.↗
NASA NTRS1990

Elliptic grid generation with orthogonality and spacing control on an arbitrary number of boundaries

A procedure for the generation of two and quasi-three-dimensional grids with control of orthogonality and spacing with respect to any and/or all boundaries of the domain is described. The elliptic grid generation equations of Thompson are solved implicitly. Control of the grid behavior is achieved through the introduction of forcing functions terms in the manner of Steger and Sorenson or in a modification of the method of Hilgenstock. The forcing function terms are constructed on the boundaries and propagated into the domain using transfinite Lagrangian bivariate interpolation. An anisotropic transfinite stencil is introduced and is shown to produce excellent grid behavior particularly in the vicinity of corner singularities. Emphasis is placed on the generation of viscous grids and the method is shown to be suited for use in the generation of grids for internal as well as external flow geometries. A FORTRAN program named PISCES has been written to implement the algorithm. Examples of grids for internal and external flows are given that highlight the characteristics and behavior of the algorithm.

White, J. A.↗
NASA NTRS2017

Estimating the Distribution of Colored Dissolved Organic Matter During the Southern Ocean Gas Exchange Experiment Using Four-Dimensional Variational Data Assimilation

We diagnosed the effect of various physical processes on the distribution of mixed-layer colored dissolved organic matter (CDOM) and a sulfur hexauoride (SF6) tracer during the Southern Ocean Gas Exchange Experiment (SO GasEx). The biochemical upper ocean state estimate uses in situ and satellite biochemical and physical data in the study region, including CDOM (absorption coefcient and spectral slope), SF6, hydrography, and sea level anomaly. Modules for photobleaching of CDOM and surface transport of SF6 were coupled with an ocean circulation model for this purpose. The observed spatial and temporal variations in CDOM were captured by the state estimate without including any new biological source term for CDOM, assuming it to be negligible over the 26 days of the state estimate. Thermocline entrainment and photobleaching acted to diminish the mixed-layer CDOM with time scales of 18 and 16 days, respectively. Lateral advection of CDOM played a dominant role and increased the mixed-layer CDOM with a time scale of 12 days, whereas lateral diffusion of CDOM was negligible. A Lagrangian view on the CDOM variability was demonstrated by using the SF6 as a weighting function to integrate the CDOM elds. This and similar data assimilation methods can be used to provide reasonable estimates of optical properties, and other physical parameters over the short-term duration of a research cruise, and help in the tracking of tracer releases in large-scale oceanographic experiments, and in oceanographic process studies.

Del Castillo, C. E.↗
DOE OSTI2021

A fourth-order Lagrangian discontinuous Galerkin method using a hierarchical orthogonal basis on curvilinear grids

The existing high-order Lagrangian discontinuous Galerkin (DG) hydrodynamic methods are restricted to using quadratic meshes with quadratic polynomials (P2), which in turn, yield up to third-order accuracy. Additionally, these existing DG hydrodynamic schemes, when extended to work with cubic meshes and cubic polynomials (P3), can be unstable on strong-shock problems. Therefore, this paper presents a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method to simulate compressible material dynamics ( e.g., gasses, fluids, and solids) with strong-shocks using cubic meshes and cubic polynomials, and delivers up to fourth-order accuracy on smooth flows. The stability on shock problems is achieved using new hierarchical orthogonal basis functions and a new subcell mesh stabilization (SMS) scheme for cubic meshes. The accuracy and robustness of the new high-order accurate Lagrangian DG hydrodynamic method is demonstrated by simulating a diverse suite of challenging test problems covering gas and solid dynamic problems on curvilinear meshes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Optimization of the artificial viscosity in Lagrangian staggered discretization codes. Modeling 1D stand-alone shock - case study

We have developed new measures of errors for numerical shock. The new approach is based on analysis of the structure function, and separation of the errors related to oscillations and shock width, which also include error in the position of the ”center” of the numerical shock. We have demonstrated that those measures correctly characterize the numerical solution. We introduced an objective function in, which both types of errors are weighted, and presented optimal values of the coefficients of the linear and quadratic viscosity for different weights and different Mach numbers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Effects of Landau quantization on neutrino emission and absorption

Some neutron stars known as magnetars possess very strong magnetic fields, with surface fields as large as 10 15 G and internal fields that are possibly stronger. Recent observations of the radio pulsar GLEAM-X J1627 suggest it may have a surface field as strong as 10 16 G. In the presence of a strong magnetic field, Leinson and Perez showed and Baiko and Yakovlev confirmed that the energy levels of electrons and protons are quantized and the direct Urca process allows neutron stars to cool rapidly, even at low density. For the case of magnetic fields 𝐵 ≳ 10 16 G, we find features in the emissivity due to energy quantization that are not captured by the frequently employed quasiclassical approximation where energy levels are treated as nearly continuous. Resonances can result in amplification of the neutrino emissivity at specific densities compared to a calculation that neglects quantization, particularly at low temperature. These effects are not important for the thermal evolution of an entire neutron star, but may be relevant for phenomena that depend on behavior at specific densities. Here, we present a fully relativistic calculation of the direct Urca rate in a strong magnetic field using the standard V-A weak Lagrangian incorporating mean field nuclear effects and discuss approaches to the numerical challenge the modified wave functions present and a new semianalytic approximation. These tools are also applicable to calculating neutrino opacities in strong magnetic fields in the ejecta of binary neutron star mergers. We calculate the opacities for neutrinos capturing on free nucleons at subsaturation densities and temperatures exceeding an MeV. We find an enhancement to capture processes of the lowest energy neutrinos by an order of magnitude or more due to suppression of electron Pauli blocking in the case of capture on neutrons, and from the effect of the nucleon magnetic moments in the case of capture on protons.

astrophysical electromagnetic fields↗
DOE OSTI2022

Preconditioning for Hyper-reduction in Reduced Order Models

Many projection-based reduced order models (pROM) that utilize the governing equation and data to accelerate physical simulations can be applied to nonlinear dynamical systems. To avoid full order model (FOM) scale update for each time step, hyperreduction techniques are developed to sample high dimensional nonlinear terms. Our study aims to investigate if preconditioning the least-squares problem used for the nonlinear approximation can improve the robustness of the condition number of the problem while achieving high accuracy. In our study, we use the row-normalization matrix motivated by the Christoffel function as the preconditioner and solve the corresponding weighted least-squares problem. Numerical results for Lagrangian hydrodynamics examples are analyzed to explore how the preconditioner works compared to existing hyper-reduction techniques.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2001

Lagrangian Approach to Jet Mixing and Optimization of the Reactor for Production of Carbon Nanotubes

This study was motivated by an attempt to optimize the High Pressure carbon oxide (HiPco) process for the production of carbon nanotubes from gaseous carbon oxide, The goal is to achieve rapid and uniform heating of catalyst particles by an optimal arrangement of jets. A mixed Eulerian and Lagrangian approach is implemented to track the temperature of catalyst particles along their trajectories as a function of time. The FLUENT CFD software with second-order upwind approximation of convective terms and an algebraic multigrid-based solver is used. The poor performance of the original reactor configuration is explained in terms of features of particle trajectories. The trajectories most exposed to the hot jets appear to be the most problematic for heating because they either bend towards the cold jet interior or rotate upwind of the mixing zone. To reduce undesirable slow and/or oscillatory heating of catalyst particles, a reactor configuration with three central jets is proposed and the optimal location of the central and peripheral nozzles is determined.

Povitsky, Alex↗
DOE OSTI2021

Infinite-dimensional fermionic symmetry in supersymmetric gauge theories

We establish the existence of an infinite-dimensional fermionic symmetry in four-dimensional supersymmetric gauge theories by analyzing semiclassical photino dynamics in abelian $\mathscr{N}$ = 1 theories with charged matter. The symmetry is parametrized by a spinor-valued function on an asymptotic S2 at null infinity. It is not manifest at the level of the Lagrangian, but acts non-trivially on physical states, and its Ward identity is the soft photino theorem. The infinite-dimensional fermionic symmetry resides in the same $\mathscr{N}$ = 1 supermultiplet as the physically non-trivial large gauge symmetries associated with the soft photon theorem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Insight into Strong QCD and the Emergence of Mass from N* Experiments

Studies of nucleon resonance (N*) electroexcitation amplitudes (?vpN* electrocouplings) within a broad range of virtual photon four-momentum squared Q2 offer unique information on many facets of the strong interaction in the regime of large QCD running coupling (sQCD regime) seen in the generation of different resonances. The results on the ?vpN* electrocouplings from exclusive meson electroproduction data measured with the CLAS detector at JLab and their impact on understanding of sQCD dynamics will be presented in this talk. These CLAS data have provided the first and only available results on the evolution of the ?vpN* electrocouplings with Q2 to 5 GeV2 for most N* states in the mass range up to 1.8 GeV. A successful description of the CLAS results on the Q2-evolution of the ?(1232)3/2+, N(1440)1/2+, and ?(1600)3/2+ electrocouplings has been achieved within the continuum Schwinger method (CSM) by employing the same momentum dependence of the dressed quark mass inferred from the QCD Lagrangian, which also reproduces the experimental results on the pion elastic electromagnetic form factor and parton distribution function, and the nucleon elastic form factor. This success has demonstrated the capability for gaining insight into the emergence of hadron mass (EHM) from the exploration of the Q2-evolution of the ?vpN* electrocouplings. These studies also allow us to establish either universality or environmental sensitivity of the dressed quark mass function and to explore qq-correlation amplitudes of different spin-parities and the mixing between configurations of different orbital angular momentum. Exploration of the resonance electroexcitation with the CLAS12 detector and in the future with a possible 22 GeV machine at JLab offer the only foreseen opportunity to extend information on the ?vpN* electrocouplings for Q2 from 5-30 GeV2. Analyses of these results will cover the full range of distances where the dominant part of hadron mass and N* structure emerge from QCD.

Mokeev, Victor↗