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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Chain trajectories, domain shapes, and terminal boundaries in block copolymers

The packing geometry of macromolecules in complex mesophases is of key importance to self-organization in synthetic and biological soft materials. While approximate or heuristic models rely on often-untested assumptions about how flexible molecules “fit in” to distinct locations of complex assemblies, physical assemblies derive from ensembles of fluctuating conformations, obscuring the connection between mesophase geometry and the underlying arrangements. Here, we present an approach to extract and analyze features of molecular packing in diblock block copolymer (BCP) melts, a prototypical soft matter system, based on the statistical description of chain conformations in self-consistent field (SCF) theory. We show how average BCP chain trajectories in ordered morphologies can be analyzed from the SCF-derived orientational order parameter of chain segments. We use these extracted trajectories to analyze the features of local packing geometry, including chain bending and tilt, as well as the terminal boundaries that delineate distinct domains in ordered BCP morphologies. In conclusion, we illustrate this analysis by focusing on measurable features of packing frustration in 2D (columnar) and 3D (spherical and bicontinuous) morphologies, notably establishing an explicit link between chain conformations in complex morphologies and their medial geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Greedy emulators for nuclear two-body scattering

Applications of reduced basis method emulators are increasing in low-energy nuclear physics because they enable fast and accurate sampling of high-fidelity calculations, enabling robust uncertainty quantification. Here, in this paper, we develop, implement, and test two model-driven emulators based on the (Petrov-)Galerkin projection using the prototypical test case of two-body scattering with the Minnesota potential and a more realistic local chiral potential. The high-fidelity scattering equations are solved with the matrix Numerov method, a reformulation of the popular Numerov recurrence relation for solving special second-order differential equations as a linear system of coupled equations. A novel error estimator based on reduced-space residuals is applied to an active learning approach (a greedy algorithm) to choosing training samples (“snapshots”) for the emulator and contrasted with a proper orthogonal decomposition (POD) approach. Both approaches allow for computationally efficient offline-online decompositions, but the greedy approach requires many fewer snapshot calculations. These developments set the groundwork for emulating scattering observables based on chiral nucleon-nucleon and three-nucleon interactions and optical models, where computational speed-ups are necessary for Bayesian uncertainty quantification. Our emulators and error estimators are widely applicable to linear systems.

Bayesian methods↗
DOE OSTI2023

Wave-function-based emulation for nucleon-nucleon scattering in momentum space

Emulators for low-energy nuclear physics can provide fast and accurate predictions of bound-state and scattering observables for applications that require repeated calculations with different parameters, such as Bayesian uncertainty quantification. In this paper, we extend a scattering emulator based on the Kohn variational principle (KVP) to momentum space (including coupled channels) with arbitrary boundary conditions, which enable the mitigation of spurious singularities known as Kohn anomalies. We test it on a modern chiral nucleon-nucleon (N N) interaction, including emulation of the coupled channels. We provide comparisons between a Lippmann-Schwinger equation emulator and our KVP momentum-space emulator for a representative set of neutron-proton (n p) scattering observables, and also introduce a quasi-spline-based approach for the KVP-based emulator. Furthermore, our findings show that while there are some trade-offs between accuracy and speed, all three emulators perform well. Self-contained Jupyter notebooks that generate the results and figures in this paper are publicly available.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Active learning emulators for nuclear two-body scattering in momentum space

In this work we extend the active learning emulators for two-body scattering in coordinate space with error estimation, recently developed by Maldonado et al. [Phys. Rev. C 112, 024002], to coupled-channel scattering in momentum space. Our full-order model (FOM) solver is based on the Lippmann-Schwinger integral equation for the scattering t-matrix as opposed to the radial Schrödinger equation. We use (Petrov-)Galerkin projections and high-fidelity calculations at a few snapshots across the parameter space of the interaction to construct efficient reduced-order models (ROMs), trained by a greedy algorithm for locally optimal snapshot selection. Both the FOM solver and the corresponding ROMs are implemented efficiently in Python using Google's JAX library. We present results for emulating scattering phase shifts in coupled and uncoupled channels and cross sections, and assess the accuracy of the developed ROMs and their computational speedup factors. We also develop emulator error estimation for both the t-matrix and the total cross section. The software framework for reproducing and extending our results is publicly available. Together with our recent advances in developing active-learning emulators for three-body scattering, these emulator frameworks set the stage for full Bayesian calibrations of chiral nuclear interactions and optical models against scattering data with quantified emulator errors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1996

There aren't Non-Standard Solutions for the Braid Group Representations of the QYBE Associated with 10-D Representations of SU(4)

It is well known that the quantum Yang-Baxter equations (QYBE) play an important role in various theoretical and mathematical physics, such as completely integrable system in (1 + 1)-dimensions, exactly solvable models in statistical mechanics, the quantum inverse scattering method and the conformal field theories in 2-dimensions. Recently, much remarkable progress has been made in constructing the solutions of the QYBE associated with the representations of lie algebras. It is shown that for some cases except the standard solutions, there also exist new solutions, but the others have not non-standard solutions. In this paper by employing the weight conservation and the diagrammatic techniques we show that the solution associated with the 10-D representations of SU (4) are standard alone.

Yijun, Huang↗
NASA NTRS2010

Coherent Eigenmodes in Homogeneous MHD Turbulence

The statistical mechanics of Fourier models of ideal, homogeneous, incompressible magnetohydrodynamic (MHD) turbulence is discussed, along with their relevance for dissipative magnetofluids. Although statistical theory predicts that Fourier coefficients of fluid velocity and magnetic field are zero-mean random variables, numerical simulations clearly show that certain coefficients have a non-zero mean value that can be very large compared to the associated standard deviation, i.e., we have coherent structure. We use eigenanalysis of the modal covariance matrices in the probability density function to explain this phenomena in terms of `broken ergodicity', which is defined to occur when dynamical behavior does not match ensemble predictions on very long time-scales. We provide examples from 2-D and 3-D magnetohydrodynamic simulations of homogeneous turbulence, and show new results from long-time simulations of MHD turbulence with and without a mean magnetic field

Shebalin, John V.↗
NASA NTRS2010

Broken Ergodicity in Ideal, Homogeneous, Incompressible Turbulence

We discuss the statistical mechanics of numerical models of ideal homogeneous, incompressible turbulence and their relevance for dissipative fluids and magnetofluids. These numerical models are based on Fourier series and the relevant statistical theory predicts that Fourier coefficients of fluid velocity and magnetic fields (if present) are zero-mean random variables. However, numerical simulations clearly show that certain coefficients have a non-zero mean value that can be very large compared to the associated standard deviation. We explain this phenomena in terms of broken ergodicity', which is defined to occur when dynamical behavior does not match ensemble predictions on very long time-scales. We review the theoretical basis of broken ergodicity, apply it to 2-D and 3-D fluid and magnetohydrodynamic simulations of homogeneous turbulence, and show new results from simulations using GPU (graphical processing unit) computers.

Morin, Lee↗
DOE OSTI2024

Structures of neural network effective theories

We develop a diagrammatic approach to effective field theories (EFTs) corresponding to deep neural networks at initialization, which dramatically simplifies computations of finite-width corrections to neuron statistics. The structures of EFT calculations make it transparent that a single condition governs criticality of all connected correlators of neuron preactivations. Understanding of such EFTs may facilitate progress in both deep learning and field theory simulations. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1972

Simulation of superposed coherent and chaotic radiation of arbitrary spectral shape.

A simulation technique is described and utilized to generate superposed coherent and chaotic (thermal) radiation of arbitrary spectral shape. The statistical properties of a simulated radiation field with a Lorentzian spectral density are investigated with a photoelectron counting experiment. The experimental photocount distribution and normalized mth-order factorial moments are compared to theory and verify that the simulated radiation field, an appropriately modulated laser beam, has the expected statistical properties. The concept described indicates that one may, in principle, generate a thermal source of comparable intensity to that of a laser, arbitrary spectral shape, and bandwidth.

Ruggieri, N. F.↗
DOE OSTI2022

Measurement of Compton Scattering at MAMI for the Extraction of the Electric and Magnetic Polarizabilities of the Proton

A precise measurement of the differential cross sections dσ/dΩ and the linearly polarized photon beam asymmetry Σ 3 for Compton scattering on the proton below pion threshold has been performed with a tagged photon beam and almost 4π detector at the Mainz Microtron. The incident photons were produced by the recently upgraded Glasgow-Mainz photon tagging facility and impinged on a cryogenic liquid hydrogen target, with the scattered photons detected in the Crystal Ball/TAPS setup. Using the highest statistics Compton scattering data ever measured on the proton along with two effective field theories (both covariant baryon and heavy-baryon) and one fixed-t dispersion relation model, constraining the fits with the Baldin sum rule, we have obtained the proton electric and magnetic polarizabilities with unprecedented precision: α E1 = 10.99 ± 0.16 ± 0.47 ± 0.17 ± 0.34, β M1 = 3.14 ± 0.21 ± 0.24 ± 0.20 ± 0.35; in units of 10 -4 fm 3 where the errors are statistical, systematic, spin polarizability dependent, and model dependent.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1971

Theory of the unmagnetized plasma.

The Vlasov mathematical model of a plasma, which has come to be thought more useful than any other in describing the dynamical behavior of the majority of plasmas of interest, is first examined. Macroscopic variables and moment equations; linear electrostatics solutions; plasma oscillations, ion acoustic waves, and linear instabilities are treated, as well as external fields, 'test' charges, and nonlinear Vlasov phenomena. Plasmas are statistically described, and attention is given to the kinetic theory of the stable, uniform plasma and the Balescu-Lenard equation; two-time ensemble averages and fluctuation spectra in stable plasmas; the kinetic theory of the unstable plasma; and ensembles of Vlasov plasmas. Some illustrative experiments are described. Four appendixes deal with the electrostatic approximation and transverse waves; solution of the linearized Vlasov equation in a magnetic field; estimates of correlation functions from thermal equilibrium; and equivalence of spatially uniform BBGKY and Klimontovich correlations.

Montgomery, D. C.↗
NASA NTRS1969

Numerical results in the statistical theory of thermal turbulence

Several statistical theories of turbulence are applied to thermal convection problem, and are compared in a series of numerical calculations. Results are presented for both the case of very large and very small Prandtl numbers, and for moderate Rayleigh numbers. The theories compared are the direct-interaction approximation, the self-consistent field approximation, the quasi-linear approximation, the quasi-normal approximation, and a 'Markovianized' quasi-normal approximation. Results for these theories are then compared with some simple exact solutions to the statistical problem. The results indicate that the direct-interaction and the self-consistent field method give satisfactory results at all Rayleigh numbers investigated, whereas the procedures based on the quasi-normal approximation give sensible results only at small Rayleigh numbers.

Herring, J. R.↗
NASA NTRS2000

Light Scattering By Nonspherical Particles: Current Status and Challenging Issues

Quantitative analyses of remote sensing measurements of aerosols, clouds, precipitation, and particulate surfaces as well as computations of the Earth's radiation balance require detailed understanding of the interaction of small particles with light and other electromagnetic radiation. The convenient availability of the Lorenz-Mie theory has led to a widespread practice of treating all particles as if they were spheres. However, many natural and anthropogenic particles have nonspherical shapes, and the accumulated knowledge suggests that their scattering and radiative properties can be dramatically different from those of equivalent spheres. This presentation will summarize the recent significant progress achieved in the area of electromagnetic scattering by nonspherical particles and outline major problems that still await solution. The talk will cover the following specific topics: (1) comparison of most widely used exact and approximate theoretical techniques; (2) outline of laboratory and field measurement techniques; (3) compare theory and experiment; (4) need for a statistical approach in dealing with natural particles; (5) remote sensing and radiative transfer applications; and (6) major unsolved problems.

Mishchenko, Michael↗
NASA NTRS2004

Finding Bounded Rational Equilibria: Iterative Focusing - Part 1

A long-running difficulty with conventional game theory has been how to modify it to accommodate the bounded rationality characterizing all real-world players. A recurring issue in statistical physics is how best to approximate joint probability distributions with decoupled (and therefore far more tractable) distributions. It has recently been shown that the same information theoretic mathematical structure, known as Probability Collectives (PC) underlies both issues. This relationship between statistical physics and game theory allows techniques and insights from the one field to be applied to the other. In particular, PC provides a formal model-independent definition of the degree of rationality of a player and of bounded rationality equilibria. This pair of papers extends previous work on PC by introducing new computational approaches to effectively find bounded rationality equilibria of common-interest (team) games.

Wolpert, David H.↗
NASA NTRS2004

Finding Bounded Rational Equilibria: Alternative Lagrangians and Uncountable Move Spaces - Part 2

A long-running difficulty with conventional game theory has been how to modify it to accommodate the bounded rationality characterizing all real-world players. A recurring issue in statistical physics is how best to approximate joint probability distributions with decoupled (and therefore far more tractable) distributions. It has recently been shown that the same information theoretic mathematical structure, known as Probability Collectives (PC) underlies both issues. This relationship between statistical physics and game theory allows techniques and insights &om the one field to be applied to the other. In particular, PC provides a formal model-independent definition of the degree of rationality of a player and of bounded rationality equilibria. This pair of papers extends previous work on PC by introducing new computational approaches to effectively find bounded rationality equilibria of common-interest (team) games.

Wolpert, David H.↗
NASA NTRS2011

CUDA Simulation of Homogeneous, Incompressible Turbulence

We discuss very fast Compute Unified Device Architecture (CUDA) simulations of ideal homogeneous incompressible turbulence based on Fourier models. These models have associated statistical theories that predict that Fourier coefficients of fluid velocity and magnetic fields (if present) are zero-mean random variables. Prior numerical simulations have shown that certain coefficients have a non-zero mean value that can be very large compared to the associated standard deviation. We review the theoretical basis of this "broken ergodicity" as applied to 2-D and 3-D fluid and magnetohydrodynamic simulations of homogeneous turbulence. Our new simulations examine the phenomenon of broken ergodicity through very long time and large grid size runs performed on a state-of-the-art CUDA platform. Results comparing various CUDA hardware configurations and grid sizes are discussed. NS and MHD results are compared.

Morin, Lee↗
DOE OSTI2022

Priors on red galaxy stochasticity from hybrid effective field theory

ABSTRACT We investigate the stochastic properties of typical red galaxy samples in a controlled numerical environment. We use halo occupation distribution (HOD) modelling to create mock realizations of three separate bright red galaxy samples consistent with data sets used for clustering and lensing analyses in modern galaxy surveys. Second-order Hybrid Effective Field Theory (HEFT) is used as a field-level forward model to describe the full statistical distribution of these tracer samples, and their stochastic power spectra are directly measured and compared to the Poisson shot-noise prediction. While all of the galaxy samples we consider are hosted within haloes with sub-Poisson stochasticity, we observe that the galaxy samples themselves possess stochasticities that range from sub-Poisson to super-Poisson, in agreement with predictions from the halo model. As an application of our methodology, we place priors on the expected degree of non-Poisson stochasticity in cosmological analyses using such samples. We expect these priors will be useful in reducing the complexity of the full parameter space for future analyses using second-order Lagrangian bias models. More generally, the techniques outlined here present the first application of HEFT methods to characterize models of the galaxy–halo connection at the field level, revealing new connections between once-disparate modelling frameworks.

79 ASTRONOMY AND ASTROPHYSICS↗