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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

a priori uncertainty quantification of reacting turbulence closure models using Bayesian neural networks

While many physics-based closure model forms have been posited for the sub-filter scale (SFS) in large eddy simulation (LES), vast amounts of data available from direct numerical simulations (DNS) create opportunities to leverage data-driven modeling techniques. Albeit flexible, data-driven models still depend on the dataset and the functional form of the model chosen. Increased adoption of such models requires reliable uncertainty estimates both in the data-informed and out-of-distribution regimes. Here, in this work, we employ Bayesian neural networks (BNNs) to capture both epistemic and aleatoric uncertainties in a reacting flow model. In particular, we model the filtered progress variable scalar dissipation rate which plays a key role in the dynamics of turbulent premixed flames. We demonstrate that BNN models can provide unique insights about the structure of uncertainty of the data-driven closure models. We also propose a method for the incorporation of out-of-distribution information in a BNN, which can be used for out-of-distribution query detection. The efficacy of the model is demonstrated by a priori evaluation on a dataset consisting of a variety of flame conditions and fuels.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Continuum Covariance Propagation for Understanding Variance Loss in Advective Systems

We demonstrate for state dynamics governed by the continuity equation and related hyperbolic partial differential equations that significant, spurious variance loss occurs during covariance propagation by traditional methods used in data assimilation, even at full rank. This inaccurate variance evolution is caused not by numerical dissipation, but rather by a discontinuous change in the continuum covariance dynamics as correlation lengths tend to zero.

Shay Gilpin↗
NASA NTRS2009

The Anomalous Low State of LMC X-3

Archival RXTE ASM and PCA observations of the black hole binary LMC X-3 reveal a dramatic and extended low state lasting from December 8, 2003 until March 18, 2004, unprecedented both in its Low luminosity (Lx(2-10keV)=4.2x 1035 ergs s-1, approximately 4 times fainter than ever before seen from LMC X-3 in its low/hard state, and representing 0.15% of its X-ray luminosity during the high/soft state); and Long duration (approximately equal to 100 days, as compared with 5-20 days for 'normal' low/hard state excursions). During this anomalous low state no significant variability is observed on timescales of days-weeks, and the spectrum is well described by a simple power law with index 1.7 plus or minus 0.2. We examine the variability characteristics of LMC X-3 before and after this event using conventional and topological methods, and show that with the exception of the anomalous low state itself the long-term behavior of the source in topological phase space can be completely described in terms of a well-understood nonlinear dynamics system known as the Duffing oscillator, implying that the accretion disk in LMC X-3 is a driven, dissipative system with two solutions competing for control of its time evolution. This work shows that dynamical information and constraints revealed by topological analysis methods can provide a valuable addition to traditional studies of accretion disk behavior.

Smale, A. P.↗
DOE OSTI2023

Hamiltonian structure of 2D fluid dynamics with broken parity

Isotropic fluids in two spatial dimensions can break parity symmetry and sustain transverse stresses which do not lead to dissipation. Corresponding transport coefficients include odd viscosity, odd torque, and odd pressure. We consider an isotropic Galilean invariant fluid dynamics in the adiabatic regime with momentum and particle density conservation. We find conditions on transport coefficients that correspond to dissipationless and separately to Hamiltonian fluid dynamics. The restriction on the transport coefficients will help identify what kind of hydrodynamics can be obtained by coarse-graining a microscopic Hamiltonian system. Interestingly, not all parity-breaking transport coefficients lead to energy conservation and, generally, the fluid dynamics is energy conserving but not Hamiltonian. We show how this dynamics can be realized by imposing a nonholonomic constraint on the Hamiltonian system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Data-Driven Learning for the Mori--Zwanzig Formalism: A Generalization of the Koopman Learning Framework

A theoretical framework which unifies the conventional Mori--Zwanzig formalism and the approximate Koopman learning of deterministic dynamical systems from noiseless observation is presented. In this framework, the Mori--Zwanzig formalism, developed in statistical mechanics to tackle the hard problem of construction of reduced-order dynamics for high-dimensional dynamical systems, can be considered as a natural generalization of the Koopman description of the dynamical system. We next show that, similar to the approximate Koopman learning methods, data-driven methods can be developed for the Mori--Zwanzig formalism with Mori's linear projection operator. We have developed two algorithms to extract the key operators, the Markov and the memory kernel, using time series of a reduced set of observables in a dynamical system. We have adopted the Lorenz `96 system as a test problem and solved for the above operators. These operators exhibit complex behaviors, which are unlikely to be captured by traditional modeling approaches in Mori--Zwanzig analysis. The nontrivial generalized fluctuation-dissipation relationship, which relates the memory kernel with the two-time correlation statistics of the orthogonal dynamics, was numerically verified as a validation of the solved operators. Here we present numerical evidence that the generalized Langevin equation, a key construct in the Mori--Zwanzig formalism, is more advantageous in predicting the evolution of the reduced set of observables than the conventional approximate Koopman operators.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

Data analysis and theoretical studies of the upper mesosphere and lower thermosphere

The work proposed under this grant came in three parts. The first involved extending our continuing study of electrodynamical feedback between the thermosphere/ionosphere and the magnetosphere. The second was a model-experiment comparison study of global dynamics and the third was a 'spectral energetics' analysis of tidal dissipation and energy exchange mechanisms. In the past year, progress has been made on all three topics. A paper is in press about electrodynamic feedback, and another is also in press on an element of the 'spectral energetics' analysis. Furthermore, a paper is being prepared on global dynamics variations in response to geomagnetic storms. In addition, much of the data needed for further studies on global dynamics is being prepared for inclusion in a relational database. This report is organized into several separate sections. In the next section, we present an introduction to the work that we are doing in this proposal. We discuss the progress made in our work and some results in section 3. In the last section, we summarize the work.

Burns, Alan↗
DOE OSTI2023

Engineering and characterization of carbohydrate‐binding modules for imaging cellulose fibrils biosynthesis in plant protoplasts

Abstract Carbohydrate binding modules (CBMs) are noncatalytic domains that assist tethered catalytic domains in substrate targeting. CBMs have therefore been used to visualize distinct polysaccharides present in the cell wall of plant cells and tissues. However, most previous studies provide a qualitative analysis of CBM‐polysaccharide interactions, with limited characterization of engineered tandem CBM designs for recognizing polysaccharides like cellulose and limited application of CBM‐based probes to visualize cellulose fibrils synthesis in model plant protoplasts with regenerating cell walls. Here, we examine the dynamic interactions of engineered type‐A CBMs from families 3a and 64 with crystalline cellulose‐I and phosphoric acid swollen cellulose. We generated tandem CBM designs to determine various characteristic properties including binding reversibility toward cellulose‐I using equilibrium binding assays. To compute the adsorption ( nk on ) and desorption ( k off ) rate constants of single versus tandem CBM designs toward nanocrystalline cellulose, we employed dynamic kinetic binding assays using quartz crystal microbalance with dissipation. Our results indicate that tandem CBM3a exhibited the highest adsorption rate to cellulose and displayed reversible binding to both crystalline/amorphous cellulose, unlike other CBM designs, making tandem CBM3a better suited for live plant cell wall biosynthesis imaging applications. We used several engineered CBMs to visualize Arabidopsis thaliana protoplasts with regenerated cell walls using confocal laser scanning microscopy and wide‐field fluorescence microscopy. Lastly, we also demonstrated how CBMs as probe reagents can enable in situ visualization of cellulose fibrils during cell wall regeneration in Arabidopsis protoplasts.

09 BIOMASS FUELS↗
DOE OSTI2025

Lattice Anisotropy-Driven Reduction of Phonon Velocities in Black Phosphorus

Phonon dynamics and transport determine how heat is utilized and dissipated in materials. In 2D systems for optoelectronics and thermoelectrics, the impact of nanoscale material structure on phonon propagation is central to controlling thermal conduction. Here, we directly observe in-plane coherent acoustic phonon propagation in black phosphorus (BP) using ultrafast electron microscopy. We identify a significant reduction of the group velocities in directions intermediate to the armchair and zigzag lattice directions. Using a machine learning-based model with an >8000 atom supercell, we find that this slowing results from the mixing of in-plane transverse and longitudinal acoustic phonons and is independent of broken symmetries of edge reconstructions. In conclusion, this work demonstrates how coherent phonon transport is sensitive to propagation direction in the lattice plane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

The Principle of Energetic Consistency

A basic result in estimation theory is that the minimum variance estimate of the dynamical state, given the observations, is the conditional mean estimate. This result holds independently of the specifics of any dynamical or observation nonlinearity or stochasticity, requiring only that the probability density function of the state, conditioned on the observations, has two moments. For nonlinear dynamics that conserve a total energy, this general result implies the principle of energetic consistency: if the dynamical variables are taken to be the natural energy variables, then the sum of the total energy of the conditional mean and the trace of the conditional covariance matrix (the total variance) is constant between observations. Ensemble Kalman filtering methods are designed to approximate the evolution of the conditional mean and covariance matrix. For them the principle of energetic consistency holds independently of ensemble size, even with covariance localization. However, full Kalman filter experiments with advection dynamics have shown that a small amount of numerical dissipation can cause a large, state-dependent loss of total variance, to the detriment of filter performance. The principle of energetic consistency offers a simple way to test whether this spurious loss of variance limits ensemble filter performance in full-blown applications. The classical second-moment closure (third-moment discard) equations also satisfy the principle of energetic consistency, independently of the rank of the conditional covariance matrix. Low-rank approximation of these equations offers an energetically consistent, computationally viable alternative to ensemble filtering. Current formulations of long-window, weak-constraint, four-dimensional variational methods are designed to approximate the conditional mode rather than the conditional mean. Thus they neglect the nonlinear bias term in the second-moment closure equation for the conditional mean. The principle of energetic consistency implies that, to precisely the extent that growing modes are important in data assimilation, this term is also important.

Cohn, Stephen E.↗
NASA NTRS2012

Dissipation of Turbulence in the Solar Wind as Measured by Cluster

Turbulence in fluids and plasmas is a scale-dependent process that generates fluctuations towards ever-smaller scales until dissipation occurs. Recent Cluster observations in the solar wind demonstrate the existence of a cascade of magnetic energy from the scale of the proton Larmor radius, where kinetic properties of ions invalidate fluid approximations, down to the electron Larmor radius, where electrons become demagnetized. The cascade is quasi-two-dimensional and has been interpreted as consisting of highly oblique kinetic Alfvenic fluctuations that dissipate near at the electron gyroradius scale via proton and electron Landau damping. Here we investigate for the first time the spatial properties of the turbulence at these scales. We report the presence of thin current sheets and discontinuities with spatial sizes greater than or approximately equal to the proton Larmor radius. These isolated structures may be manifestations of intermittency, and such would localize sites of turbulent dissipation. Studying the relationship between turbulent dissipation, reconnection and intermittency is crucial for understanding the dynamics of laboratory and astrophysical plasmas.

Goldstein, Melvyn↗
DOE OSTI2026

Time Correlations from Steady-State Expectation Values

Recovering properties of correlation functions is typically challenging. On the one hand, experimentally, it requires measurements with a temporal resolution finer than the system’s dynamics. On the other hand, analytical or numerical analysis requires solving the system evolution. Here, we use recent results of quantum metrology with continuous measurements to derive general lower bounds on the relaxation and second-order correlation times that are both easy to calculate and measure. These bounds are based solely on steady-state expectation values and their derivatives with respect to a system parameter, and can be readily extended to the autocorrelation of arbitrary observables. We validate our method on two examples of critical quantum systems: a critical driven-dissipative resonator, where the bound matches analytical results for the dynamics, and the infinite-range Ising model, where only the steady state is solvable, and thus the bound provides information beyond the reach of existing analytical approaches. Our results can be applied to the experimental characterization of ultrafast systems and to the theoretical analysis of many-body models whose dynamics are hard to compute.

Górecki, Wojciech [INFN, Pavia] (ORCID:00000001991↗
DOE OSTI2025

Time correlations from steady-state expectation values

Recovering properties of correlation functions is typically challenging. On one hand, experimentally, it requires measurements with a temporal resolution finer than the system's dynamics. On the other hand, analytical or numerical analysis requires solving the system evolution. Here, we use recent results of quantum metrology with continuous measurements to derive general lower bounds on the relaxation and second-order correlation times that are both easy to calculate and measure. These bounds are based solely on steady-state expectation values and their derivatives with respect to a control parameter, and can be readily extended to the autocorrelation of arbitrary observables. We validate our method on two examples of critical quantum systems: a critical driven-dissipative resonator, where the bound matches analytical results for the dynamics, and the infinite-range Ising model, where only the steady state is solvable and thus the bound provides information beyond the reach of existing analytical approaches. Our results can be applied to experimentally characterize ultrafast systems, and to theoretically analyze many-body models with dynamics that are analytically or numerically hard.

Górecki, Wojciech [INFN, Pavia]↗
DOE OSTI2025

Time correlations from steady-state expectation values

Recovering properties of correlation functions is typically challenging. On one hand, experimentally, it requires measurements with a temporal resolution finer than the system's dynamics. On the other hand, analytical or numerical analysis requires solving the system evolution. Here, we use recent results of quantum metrology with continuous measurements to derive general lower bounds on the relaxation and second-order correlation times that are both easy to calculate and measure. These bounds are based solely on steady-state expectation values and their derivatives with respect to a control parameter, and can be readily extended to the autocorrelation of arbitrary observables. We validate our method on two examples of critical quantum systems: a critical driven-dissipative resonator, where the bound matches analytical results for the dynamics, and the infinite-range Ising model, where only the steady state is solvable and thus the bound provides information beyond the reach of existing analytical approaches. Our results can be applied to experimentally characterize ultrafast systems, and to theoretically analyze many-body models with dynamics that are analytically or numerically hard.

Górecki, Wojciech [INFN, Pavia]↗
NASA NTRS2005

Consistent Large-Eddy Simulation of a Temporal Mixing Layer Laden with Evaporating Drops: A Posteriori Modelling - Part 2

Large-eddy simulation (LES) is conducted of a three-dimensional temporal mixing layer whose lower stream is initially laden with liquid drops which may evaporate during the simulation. The gas-phase equations are written in an Eulerian frame for two perfect gas species (carrier gas and vapour emanating from the drops), while the liquid-phase equations are written in a Lagrangian frame. The effect of drop evaporation on the gas phase is considered through mass, species, momentum and energy source terms. The drop evolution is modelled using physical drops, or using computational drops to represent the physical drops. Simulations are performed using various LES models previously assessed on a database obtained from direct numerical simulations (DNS). These LES models are for: (i) the subgrid-scale (SGS) fluxes and (ii) the filtered source terms (FSTs) based on computational drops. The LES, which are compared to filtered-and-coarsened (FC) DNS results at the coarser LES grid, are conducted with 64 times fewer grid points than the DNS, and up to 64 times fewer computational than physical drops. It is found that both constant-coefficient and dynamic Smagorinsky SGS-flux models, though numerically stable, are overly dissipative and damp generated small-resolved-scale (SRS) turbulent structures. Although the global growth and mixing predictions of LES using Smagorinsky models are in good agreement with the FC-DNS, the spatial distributions of the drops differ significantly. In contrast, the constant-coefficient scale-similarity model and the dynamic gradient model perform well in predicting most flow features, with the latter model having the advantage of not requiring a priori calibration of the model coefficient. The ability of the dynamic models to determine the model coefficient during LES is found to be essential since the constant-coefficient gradient model, although more accurate than the Smagorinsky model, is not consistently numerically stable despite using DNS-calibrated coefficients. With accurate SGS-flux models, namely scale-similarity and dynamic gradient, the FST model allows up to a 32-fold reduction in computational drops compared to the number of physical drops, without degradation of accuracy; a 64-fold reduction leads to a slight decrease in accuracy.

two-phase flow↗
DOE OSTI2020

Driven-dissipative quantum mechanics on a lattice: Simulating a fermionic reservoir on a quantum computer

The driven-dissipative many-body problem remains one of the most challenging unsolved problems in quantum mechanics. The advent of quantum computers may provide a unique platform for efficiently simulating such driven-dissipative systems. But, there are many choices for how one can engineer the reservoir. One can simply employ ancilla qubits to act as a reservoir and then digitally simulate them via algorithmic cooling. A more attractive approach, which allows one to simulate an infinite reservoir, is to integrate out the bath degrees of freedom and describe the driven-dissipative system via a master equation, that can also be simulated on a quantum computer. In this work, we consider the particular case of noninteracting electrons on a lattice driven by an electric field and coupled to a fermionic thermostat. Then, we provide two different quantum circuits: the first one reconstructs the full dynamics of the system using Trotter steps, while the second one dissipatively prepares the final nonequilibrium steady state in a single step. We run both circuits on the IBM quantum experience. For circuit (i), we achieved up to five Trotter steps. When partial resets become available on quantum computers, we expect that the maximum simulation time can be significantly increased. Lastly, the methods developed here suggest generalizations that can be applied to simulating interacting driven-dissipative systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Nonlinear Resonances in the Solar System

Orbital resonances are ubiquitous in the Solar system. They play a decisive role in the long term dynamics, and in some cases the physical evolution, of the planets and of their natural satellites, as well as the evolution of small bodies (including dust) in the planetary system. The few-body gravitational problem of hierarchical planetary-type systems allows for a complex range of dynamical timescales, from the fast orbital periods to the very slow orbit precession rates. The interaction of fast and slow degrees of freedom produces a rich diversity of resonance phenomena. Weak dissipative effects - such as tides or radiation drag forces - also produce unexpectedly rich dynamical behaviors. This paper provides a mostly qualitative discussion of simple dynamical models for the commonly encountered orbital resonance phenomena in the Solar system.

Malhotra, Renu↗
DOE OSTI2020

Effects of dissipative baryon current in heavy-ion collisions at RHIC-BES energies

The CLVisc (3+1)D viscous hydrodynamic model is extended to include the equation of net baryon conservation and the Israel-Stewart-like equations for dissipative baryon current. Using the NEOSB equation of state, we simulate the dynamical evolution and collectivity of the quark-gluon plasma with finite chemical potential, assuming smooth energy density and net baryon density distributions at the initial proper time. Numerical results are shown for the impact of net-baryon dissipation on particle yields and p T spectra in heavy-ion collisions at beam energy scan energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗