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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Nonrelativistic quantum mechanics with consideration of influence of fundamental environment

Spontaneous transitions between bound states of an atomic system, the 'Lamb Shift' of energy levels and many other phenomena in real nonrelativistic quantum systems are connected with the influence of the quantum vacuum fluctuations (fundamental environment (FE)), which are impossible to consider in the framework of standard quantum-mechanical approaches. The joint system quantum system (QS) and FE is described in the framework of the stochastic differential equation (SDE) of Langevin-Schroedinger type and is defined on the extended space Double-Struck-Capital-R {sup 3} Circled-Times {Xi}{sup n}, where Double-Struck-Capital-R {sup 3} and {Xi}{sup n} are the Euclidean and functional spaces, respectively. The method of stochastic density matrix is developed and the von Neumann equation for reduced density matrix of QS with FE is generalized. The entropy of QS entangled with FE is defined and investigated. It is proved that the interaction of QS with the environment leads to emerging structures of various topologies which present new quantum-field properties of QS. It is shown that when the physical system (irrelatively to its being micro ormacro) breaks up into two fragments by means of FE, there arises between these fragments a nonpotential interaction which does not disappear at large distances.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1991

Supercomputer optimizations for stochastic optimal control applications

Supercomputer optimizations for a computational method of solving stochastic, multibody, dynamic programming problems are presented. The computational method is valid for a general class of optimal control problems that are nonlinear, multibody dynamical systems, perturbed by general Markov noise in continuous time, i.e., nonsmooth Gaussian as well as jump Poisson random white noise. Optimization techniques for vector multiprocessors or vectorizing supercomputers include advanced data structures, loop restructuring, loop collapsing, blocking, and compiler directives. These advanced computing techniques and superconducting hardware help alleviate Bellman's curse of dimensionality in dynamic programming computations, by permitting the solution of large multibody problems. Possible applications include lumped flight dynamics models for uncertain environments, such as large scale and background random aerospace fluctuations.

Chung, Siu-Leung↗
DOE OSTI2024

Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th–O Case Study

Density functional tight binding (DFTB) models for f-element species are challenging to parametrize owing to the large number of adjustable parameters. The explicit optimization of the terms entering the semiempirical DFTB Hamiltonian related to f orbitals is crucial to generating a reliable parametrization for f-block elements, because they play import roles in bonding interactions. However, since the number of parameters grows quadratically with the number of orbitals, the computational cost for parameter optimization is much more expensive for the f-elements than for the main group elements. In this work we present a set of efficient approaches for mitigating the hurdle imposed by the large size of the parameter space. A novel group-by-orbital correction functions for two-center bond integrals was developed. With this approach the number of parameters is reduced, and it grows linearly with the number of elements, maintaining the accuracy and the number of parameters, in the case of f elements, by more than 40%. The parameter optimization step was accelerated by means of the mini-batch BFGS method. This method allows parameter optimizations with much larger training sets than other single batch methods. A stochastic optimizer was employed that helped overcome shallow local minima in the objective function. The proposed algorithm was used to parametrize the DFTB Hamiltonian for the Th–O system, which was subsequently applied to the study of ThO 2 nanoparticles. The training set consisted of 6322 unique structures, which is barely feasible with conventional optimization methods. The optimized parameter set, LANL-ThO, displays good agreement with DFT-calculated properties such as energies, forces, and structures for both clusters and bulk ThO 2 . Benefiting from the fewer number of parameters and lower computational costs for objective function evaluations, this new approach shows its potential applications in DFTB parametrization for elements with high angular momentum, which present a challenge to conventional methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A comparative study of coarse-graining methods for polymeric fluids: Mori-Zwanzig vs. iterative Boltzmann inversion vs. stochastic parametric optimization

We construct effective coarse-grained (CG) models for polymeric fluids by employing two coarse-graining strategies. The first one is a forward-coarse-graining procedure by the Mori-Zwanzig (MZ) projection while the other one applies a reverse-coarse-graining procedure, such as the iterative Boltzmann inversion (IBI) and the stochastic parametric optimization (SPO). More specifically, we perform molecular dynamics (MD) simulations of star polymer melts to provide the atomistic fields to be coarse-grained. Each molecule of a star polymer with internal degrees of freedom is coarsened into a single CG particle and the effective interactions between CG particles can be either evaluated directly from microscopic dynamics based on the MZ formalism, or obtained by the reverse methods, i.e., IBI and SPO. The forward procedure has no free parameters to tune and recovers the MD system faithfully. For the reverse procedure, we find that the parameters in CG models cannot be selected arbitrarily. If the free parameters are properly defined, the reverse CG procedure also yields an accurate effective potential. Moreover, we explain how an aggressive coarse-graining procedure introduces the many-body effect, which makes the pairwise potential invalid for the same system at densities away from the training point. From this work, general guidelines for coarse-graining of polymeric fluids can be drawn.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Assessing the Influence of Microphysical and Environmental Parameter Perturbations on Orographic Precipitation

Microphysical (MP) schemes contain parameters whose values can impact the amount and location of forecasted precipitation, and sensitivity is typically explored by perturbing one parameter at a time while holding the rest constant. Although much can be learned from these “one-at-a-time” studies, the results are limited as these methods do not allow for nonlinear interactions of multiple perturbed parameters. This study applies the Morris one-at-a-time (MOAT) method, a robust statistical tool allowing for simultaneous perturbation of numerous parameters, to explore orographic precipitation sensitivity to changes in microphysical and environmental parameters within an environment characteristic of an atmospheric river. Results show parameters associated with snow fall speed coefficient A s and density ρ s , ice-cloud water collection efficiency (ECI), rain accretion (WRA), relative humidity, zonal wind speed, and surface potential temperature cause the largest influence on simulated precipitation. MP and environmental parameter perturbations can cause precipitation changes of similar magnitude, but results vary by location on the mountain. Different environments are also tested, with A s being the most influential MP parameter regardless of environment. Fewer MP parameters influence precipitation in a faster-wind-speed environment, possibly due to the stronger dynamical forcing upwind and different wave dynamics downwind, compared to a slower-wind-speed environment. Finally, perturbing MP parameters within a single scheme can result in precipitation variations of similar magnitude compared to using entirely different microphysics schemes. MOAT results presented in this study have implications for Bayesian parameter estimation methods and stochastic parameterization within ensemble forecasting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

R&D toward a proof-of-principle experiment on optical stochastic cooling at the Fermilab’s IOTA ring

The stochastic-cooling method was invented in the late 70s and played a key role in the accumulation of intense beams of antiprotons for a head-on collision with counter rotating proton beams at 500 GeV in the Super Proton Synchrotron (SPS) at CERN. Such an improvement led to the discovery of the W and Z bosons in 1983. In brief, stochastic cooling relies on recording information (position) associated with short longitudinal slices within the bunch. The radiation is encoded on a radiofrequency (RF) signal, manipulated and used to correct the bunch slices at a later time.The repetitive correction is applied as the beam circulates in the ring ultimately cool the beam.Stochastic cooling has been successfully implemented in several machines for particle cooling and accumulation. Cooling of bunched beams in proton-(anti)proton colliders was challenging due to the high phase-space density of the bunches but was recently demonstrated at the Relativistic Heavy Ion Collider (RHIC).

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Generalizing Gillespie’s Direct Method to Enable Network-Free Simulations

Gillespie’s direct method for stochastic simulation of chemical kinetics is a staple of computational systems biology research. However, the algorithm requires explicit enumeration of all reactions and all chemical species that may arise in the system. In many cases, this is not feasible due to the combinatorial explosion of reactions and species in biological networks. Rule-based modeling frameworks provide a way to exactly represent networks containing such combinatorial complexity, and generalizations of Gillespie’s direct method have been developed as simulation engines for rule-based modeling languages. Here, we provide both a high-level description of the algorithms underlying the simulation engines, termed network-free simulation algorithms, and how they have been applied in systems biology research. We also define a generic rule-based modeling framework and describe a number of technical details required for adapting Gillespie’s direct method for network-free simulation. Lastly, we briefly discuss potential avenues for advancing network-free simulation and the role they continue to play in modeling dynamical systems in biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Collocation Methods for Exploring Perturbations in Linear Stability Analysis

Eigenvalue analysis is a well-established tool for stability analysis of dynamical systems. However, there are situations where eigenvalues miss some important features of physical models. For example, in models of incompressible fluid dynamics, there are examples where linear stability analysis predicts stability but transient simulations exhibit significant growth of infinitesimal perturbations. This behavior can be predicted by pseudospectral analysis. In this study, we show that an approach similar to pseudospectral analysis can be performed inexpensively using stochastic collocation methods and the results can be used to provide quantitative information about instability.In addition, we demonstrate that the results of the perturbation analysis provide insight into the behavior of unsteady flow simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Nonlinear intrinsic variables and state reconstruction in multiscale simulations

Finding informative low-dimensional descriptions of high-dimensional simulation data (like the ones arising in molecular dynamics or kinetic Monte Carlo simulations of physical and chemical processes) is crucial to understanding physical phenomena, and can also dramatically assist in accelerating the simulations themselves. In this paper, we discuss and illustrate the use of nonlinear intrinsic variables (NIV) in the mining of high-dimensional multiscale simulation data. In particular, we focus on the way NIV allows us to functionally merge different simulation ensembles, and different partial observations of these ensembles, as well as to infer variables not explicitly measured. The approach relies on certain simple features of the underlying process variability to filter out measurement noise and systematically recover a unique reference coordinate frame. We illustrate the approach through two distinct sets of atomistic simulations: a stochastic simulation of an enzyme reaction network exhibiting both fast and slow time scales, and a molecular dynamics simulation of alanine dipeptide in explicit water.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Determining design gust loads for nonlinear aircraft similarity between methods based on matched filter theory and on stochastic simulation

This is a work-in-progress paper. It explores the similarity between the results from two different analysis methods - one deterministic, the other stochastic - for computing maximized and time-correlated gust loads for nonlinear aircraft. To date, numerical studies have been performed using two different nonlinear aircraft configurations. These studies demonstrate that results from the deterministic analysis method are realizable in the stochastic analysis method.

Scott, Robert C.↗
DOE OSTI2014

Aperiodic signals processing via parameter-tuning stochastic resonance in a photorefractive ring cavity

Based on solving numerically the generalized nonlinear Langevin equation describing the nonlinear dynamics of stochastic resonance by Fourth-order Runge-Kutta method, an aperiodic stochastic resonance based on an optical bistable system is numerically investigated. The numerical results show that a parameter-tuning stochastic resonance system can be realized by choosing the appropriate optical bistable parameters, which performs well in reconstructing aperiodic signals from a very high level of noise background. The influences of optical bistable parameters on the stochastic resonance effect are numerically analyzed via cross-correlation, and a maximum cross-correlation gain of 8 is obtained by optimizing optical bistable parameters. This provides a prospective method for reconstructing noise-hidden weak signals in all-optical signal processing systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

DPM: A deep learning PDE augmentation method with application to large-eddy simulation

A framework is introduced that leverages known physics to reduce overfitting in machine learning for scientific applications. The partial differential equation (PDE) that expresses the physics is augmented with a neural network that uses available data to learn a description of the corresponding unknown or unrepresented physics. Training within this combined system corrects for missing, unknown, or erroneously represented physics, including discretization errors associated with the PDE's numerical solution. For optimization of the network within the PDE, an adjoint PDE is solved to provide high-dimensional gradients, and a stochastic adjoint method (SAM) further accelerates training. Additionally, the approach is demonstrated for large-eddy simulation (LES) of turbulence. High-fidelity direct numerical simulations (DNS) of decaying isotropic turbulence provide the training data used to learn sub-filter-scale closures for the filtered Navier–Stokes equations. Out-of-sample comparisons show that the deep learning PDE method outperforms widely-used models, even for filter sizes so large that they become qualitatively incorrect. It also significantly outperforms the same neural network when a priori trained based on simple data mismatch, not accounting for the full PDE. Measures of discretization errors, which are well-known to be consequential in LES, point to the importance of the unified training formulation's design, which without modification corrects for them. For comparable accuracy, simulation runtime is significantly reduced. A relaxation of the typical discrete enforcement of the divergence-free constraint in the solver is also successful, instead allowing the DPM to approximately enforce incompressibility physics. Since the training loss function is not restricted to correspond directly to the closure to be learned, training can incorporate diverse data, including experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Stochastic parametric skeletal dosimetry model for humans: Pediatric and adult computational skeleton phantoms for internal bone marrow dosimetry

Currently, computational phantoms that simulate skeletal tissues are used in active red bone marrow (AM) internal dosimetry. Up-to-date reference computational phantoms recommended by the ICRP are based on the analysis of CT-images of cadavers. Such phantoms have significant disadvantages. One disadvantage is that the assessment of uncertainty due to the population variability of skeleton dimensions and microstructure results from the limited availability of autopsy material. Another disadvantage is the simplified modelling of cortical layer and bone microarchitecture. A method of stochastic parametric skeletal dosimetry modelling of the bone structures – SPSD modelling – has been developed as an alternative to the ICRP reference phantoms. In the framework of this approach, skeletal phantom parameters are evaluated based on extensively reviewed results of published measurements of real bones. The SPSD approach allows for the assessment of both population-average values and their variability. SPSD-phantoms of the skeleton are modelled in voxel representation. They consist of smaller phantoms of the bone sites – segments – described by simple geometric shapes with uniform microarchitecture parameters. Such segmentation makes it possible to account for non-homogeneous skeletal microarchitecture and to model the bone structure with the required voxel resolution to elaborate suitable skeletal phantoms. The current study presents the parameters of the SPSD skeletal phantoms for the following age-groups: newborn, 1-year-old, 5-year-old, 10-year-old, 15-year-old (male and female), and adult (male and female). This skeletal phantom can be used for dosimetry as an alternative to available reference phantoms for bone-seeking radionuclides. The above-mentioned age- and sex-specific skeletal phantoms are comprised of 289 unique segments. The characteristics of the SPSD phantoms do not contradict published data and are in good agreement with the measurement results of real bones.

Science & Technology - Other Topics↗
DOE OSTI2014

Pathway structure determination in complex stochastic networks with non-exponential dwell times

Analysis of complex networks has been widely used as a powerful tool for investigating various physical, chemical, and biological processes. To understand the emergent properties of these complex systems, one of the most basic issues is to determine the structure and topology of the underlying networks. Recently, a new theoretical approach based on first-passage analysis has been developed for investigating the relationship between structure and dynamic properties for network systems with exponential dwell time distributions. However, many real phenomena involve transitions with non-exponential waiting times. We extend the first-passage method to uncover the structure of distinct pathways in complex networks with non-exponential dwell time distributions. It is found that the analysis of early time dynamics provides explicit information on the length of the pathways associated to their dynamic properties. It reveals a universal relationship that we have condensed in one general equation, which relates the number of intermediate states on the shortest path to the early time behavior of the first-passage distributions. Our theoretical predictions are confirmed by extensive Monte Carlo simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Enhancing statistical moment calculations for stochastic Galerkin solutions with Monte Carlo techniques

Here, we provide a method for enhancing stochastic Galerkin moment calculations to the linear elliptic equation with random diffusivity using an ensemble of Monte Carlo solutions. This hybrid approach combines the accuracy of low-order stochastic Galerkin and the computational efficiency of Monte Carlo methods to provide statistical moment estimates which are significantly more accurate than performing each method individually. The hybrid approach involves computing a low-order stochastic Galerkin solution, after which Monte Carlo techniques are used to estimate the residual. We show that the combined stochastic Galerkin solution and residual is superior in both time and accuracy for a one-dimensional test problem and a more computational intensive two-dimensional linear elliptic problem for both the mean and variance quantities.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2009

Alternative Representations of Convective Processes in the NASA GEOS-5 AGCM

The gap in explicit resolution of phenomena between global climate models and cloud resolving models is shrinking at a steady pace with global integrations of several km in resolution now practical for at least some time scales. In moving toward finer resolution the long standing problem of convective parameterization is being examined along with the assumption of convective quasi-equilibrium and how this can be reconciled with the stochastic and intermittent nature of convection. In this context we examine the nature of parameterized convection in the NASA Goddard Earth Observing System (GEOS-5) Atmospheric General Circulation Model. Our analysis uses both coarse (2.5 degree) and fine scale 0.25 degree spatial resolution integrations. Two basic formulations are compared: the default option is the Relaxed Arakawa-Schubert (RAS) scheme which invokes a sequence of linearly entraining plumes and quasi-equilibrium closure. An optional modification of this method (the "Stochastic Tokioka" constraint) places a random lower limit on plume entrainment. An alternative representation is the Kain-Fritsch parameterization which was originally developed for mesoscale numerical modeling strategies. Here entrainment is determined by a crude buoyancy sorting approach that allows the plume spectrum to be more responsive to ambient vertical stratification of moisture. Diagnostics of the model behavior are referenced to recent observational evidence of continuous phase transition behavior. In particular we examine the relationship between column water vapor and probablility of convective presence and intensity. Sensitivity of the statistics of convective behavior to parcel mixing/entrainment formulations and parcel initial thermodynamics are considered. Observational statistics from A-Train and TRMM sensors provide validation of the model integrations.

Robertson, Franklin↗
DOE OSTI2015

Crossover of two power laws in the anomalous diffusion of a two lipid membrane

Molecular dynamics simulations of a bi-layer membrane made by the same number of 1-palmitoyl-2-oleoyl-glycero-3-phospho-ethanolamine and palmitoyl-oleoyl phosphatidylserine lipids reveal sub-diffusional motion, which presents a crossover between two different power laws. Fractional Brownian motion is the stochastic mechanism that governs the motion in both regimes. The location of the crossover point is justified with simple geometrical arguments and is due to the activation of the mechanism of circumrotation of lipids about each other.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Stochastic Resonance When Uncertainty Meets Dynamics

National laboratories are interdisciplinary institutions that tackle important problems from energy and infrastructure to national security. In addition to current discoveries in these technical domains, national labs have a long history of highly impactful breakthroughs. In this column we learn about a current application of differential equations at Pacific Northwest National Laboratory to understand correlated noise that occurs in power systems.

Probability Density Function method, stochastic re↗