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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Parametric sensitivity analysis for stochastic molecular systems using information theoretic metrics

In this paper, we present a parametric sensitivity analysis (SA) methodology for continuous time and continuous space Markov processes represented by stochastic differential equations. Particularly, we focus on stochastic molecular dynamics as described by the Langevin equation. The utilized SA method is based on the computation of the information-theoretic (and thermodynamic) quantity of relative entropy rate (RER) and the associated Fisher information matrix (FIM) between path distributions, and it is an extension of the work proposed by Y. Pantazis and M. A. Katsoulakis [J. Chem. Phys. 138, 054115 (2013)]. A major advantage of the pathwise SA method is that both RER and pathwise FIM depend only on averages of the force field; therefore, they are tractable and computable as ergodic averages from a single run of the molecular dynamics simulation both in equilibrium and in non-equilibrium steady state regimes. We validate the performance of the extended SA method to two different molecular stochastic systems, a standard Lennard-Jones fluid and an all-atom methane liquid, and compare the obtained parameter sensitivities with parameter sensitivities on three popular and well-studied observable functions, namely, the radial distribution function, the mean squared displacement, and the pressure. Results show that the RER-based sensitivities are highly correlated with the observable-based sensitivities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Numerical simulation of flow regions in red mud separation thickener's feedwell by analysis of residence-time distribution

The residence-time distribution (RTD) and the compartment model were applied to characterizing the flow regions in red mud separation thickener’s feedwells. Combined with the experimental work, validated mathematical model as well as three-dimensional computational fluid dynamics (CFD) model was established to analyze the flow regions of feedwells on an industrial scale. The concept of RTD, although a well-known method for the characterization of mixing behavior in conventional mixers and reactors, is still a novel measure for the characterization of mixing in feedwells. Numerical simulation results show that the inlet feed rate and the aspect ratio of feedwells are the most critical parameters which affect the RTD of feedwell. Further simulation experiments were then carried out. Under the optimal operation conditions, the volume fraction of dead zone can reduce by10.8% and an increasement of mixing flow volume fraction by 6.5% is also observed. There is an optimum feed inlet rate depending on the feedwell design. The CFD model in conjunction with the RTD analysis then can be used as an effective tool in the design, evaluation and optimization of thickener feedwell in the red mud separation.

42 ENGINEERING↗
DOE OSTI2015

Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A

For this research, we have computationally investigated the role of intramolecular vibrational modes in determining nonradiative relaxation pathways of photoexcited electronic states in isolated chlorophyll A (ChlA) molecules. To simulate the excited state relaxation from the initially excited Soret state to the lowest excited state Q y , the approach of nonadiabatic excited state molecular dynamics has been adopted. The intramolecular vibrational energy relaxation and redistribution that accompany the electronic internal conversion process is followed by analyzing the excited state trajectories in terms of the ground state equilibrium normal modes. The time dependence of the normal mode velocities is determined by projecting instantaneous Cartesian velocities onto the normal mode vectors. Our analysis of the time evolution of the average mode energies uncovers that only a small subset of the medium-to-high frequency normal modes actively participate in the electronic relaxation processes. These active modes are characterized by the highest overlap with the nonadiabatic coupling vectors (NACRs) during the electronic transitions. Further statistical analysis of the nonadiabatic transitions reveals that the electronic and vibrational energy relaxation occurs via two distinct pathways with significantly different time scales on which the hopping from Soret to Q x occurs thereby dictating the overall dynamics. Furthermore, the NACRs corresponding to each of the transitions have been consistently found to be predominantly similar to a set of normal modes that vary depending upon the transition and the identified categories. Each pathway exhibits a differential time scale of energy transfer and also a differential set of predominant active modes. Lastly, our present analysis can be considered as a general approach allowing identification of a reduced subset of specific vibrational coordinates associated with nonradiative relaxation pathways. Therefore, it represents an adequate prior strategy that can particularly facilitates mixed quantum-classical approaches.

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

Unravelling the dynamical origin of below- and near-threshold harmonic generation of H 2 + in an intense NIR laser field

Recently, the study of near- and below- threshold regime harmonics as a potential source of intense coherent vacuum-ultraviolet radiation has received considerable attention. However, the dynamical origin of these lower harmonics, particularly for the molecular systems, is less understood and largely unexplored. Here we perform the first fully ab initio and high precision 3D quantum study of the below- and near-threshold harmonic generation of H 2 + molecules in an intense 800-nm near-infrared (NIR) laser field. Furthermore, combining with a synchrosqueezing transform of the quantum time-frequency spectrum and an extended semiclassical analysis, we explore in-depth the roles of various quantum trajectories, including short- and long trajectories, multiphoton trajectories, resonance-enhanced trajectories, and multiple rescattering trajectories of the below- and near- threshold harmonic generation processes. Our results shed new light on the dynamical origin of the below- and near-threshold harmonic generation and various quantum trajectories for diatomic molecules for the first time.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Milestone Report #2: Direct Evaporator Leak and Flammability Analysis Modifications and Optimization of the Organic Rankine Cycle to Improve the Recovery of Waste Heat

The direct evaporator is a simplified heat exchange system for an Organic Rankine Cycle (ORC) that generates electricity from a gas turbine exhaust stream. Typically, the heat of the exhaust stream is transferred indirectly to the ORC by means of an intermediate thermal oil loop. In this project, the goal is to design a direct evaporator where the working fluid is evaporated in the exhaust gas heat exchanger. By eliminating one of the heat exchangers and the intermediate oil loop, the overall ORC system cost can be reduced by approximately 15%. However, placing a heat exchanger operating with a flammable hydrocarbon working fluid directly in the hot exhaust gas stream presents potential safety risks. The purpose of the analyses presented in this report is to assess the flammability of the selected working fluid in the hot exhaust gas stream stemming from a potential leak in the evaporator. Ignition delay time for cyclopentane at temperatures and pressure corresponding to direct evaporator operation was obtained for several equivalence ratios. Results of a computational fluid dynamic analysis of a pinhole leak scenario are given.

42 ENGINEERING↗
DOE OSTI2018

The Effect of the Madden‐Julian Oscillation on the Mesospheric Migrating Diurnal Tide: A Study Using SD‐WACCM

Abstract The response of the mesospheric migrating diurnal (DW1) tide to the Madden‐Julian oscillation (MJO) is investigated for the first time using a simulation from the Specified‐Dynamic Whole Atmosphere Community Climate Model (SD‐WACCM), which is driven by reanalysis data. Analysis shows that a significant connection exists between the MJO and the mesospheric DW1 tidal amplitude. During MJO phases 2 and 3, the convection anomalies are associated with enhancement in both the solar insolation absorption and latent heat release in the equatorial troposphere; these in turn lead to stronger DW1 forcing. Conversely, the forcing of DW1 by solar and latent heating in the troposphere is weaker during MJO phase 8. The difference of the tidal amplitude during the opposite MJO phases from the boreal winter mean state is ~15–20%. The parameterized gravity wave variations are found to have a significant impact on the DW1 tidal response in some phases of the MJO.

Yang, Chengyun↗
DOE OSTI2020

Ultrafast molecular frame electronic coherences from lab frame scattering anisotropies

Electronic coherences in molecules are ultrafast charge oscillations on the molecular frame (MF) and their direct observation and separation from electronic population dynamics is challenging. Here we present a valence shell lab frame (LF) scattering method suited to probing electronic coherences in isolated systems. MF electronic coherences lead to LF electronic anisotropies observable by ultrafast angle-resolved scattering. Moment analysis of the LF anisotropy completely separates electronic coherences from population dynamics, demonstrated in excited state NH 3 using ultrafast time-energy-angle-resolved photoelectron spectroscopy. Overall, this general approach applies equally to attosecond/femtosecond electronic coherences in isolated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

EVIDENCE OF THERMAL CONDUCTION SUPPRESSION IN A SOLAR FLARING LOOP BY CORONAL SEISMOLOGY OF SLOW-MODE WAVES

Analysis of a longitudinal wave event observed by the Atmospheric Imaging Assembly (AIA) onboard the Solar Dynamics Observatory is presented. A time sequence of 131 Å images reveals that a C-class flare occurred at one footpoint of a large loop and triggered an intensity disturbance (enhancement) propagating along it. The spatial features and temporal evolution suggest that a fundamental standing slow-mode wave could be set up quickly after meeting of two initial disturbances from the opposite footpoints. The oscillations have a period of ∼12 minutes and a decay time of ∼9 minutes. The measured phase speed of 500 ± 50 km s{sup −1} matches the sound speed in the heated loop of ∼10 MK, confirming that the observed waves are of slow mode. We derive the time-dependent temperature and electron density wave signals from six AIA extreme-ultraviolet channels, and find that they are nearly in phase. The measured polytropic index from the temperature and density perturbations is 1.64 ± 0.08 close to the adiabatic index of 5/3 for an ideal monatomic gas. The interpretation based on a 1D linear MHD model suggests that the thermal conductivity is suppressed by at least a factor of 3 in the hot flare loop at 9 MK and above. The viscosity coefficient is determined by coronal seismology from the observed wave when only considering the compressive viscosity dissipation. We find that to interpret the rapid wave damping, the classical compressive viscosity coefficient needs to be enhanced by a factor of 15 as the upper limit.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Structure analysis of simulated molecular clouds with the Δ-variance

Here, we employ the Δ-variance analysis and study the turbulent gas dynamics of simulated molecular clouds (MCs). Our models account for a simplified treatment of time-dependent chemistry and the non-isothermal nature of the gas. We investigate simulations using three different initial mean number densities of n 0 = 30, 100 and 300 cm -3 that span the range of values typical for MCs in the solar neighbourhood. Furthermore, we model the CO line emission in a post-processing step using a radiative transfer code. We evaluate Δ-variance spectra for centroid velocity (CV) maps as well as for integrated intensity and column density maps for various chemical components: the total, H 2 and 12 CO number density and the integrated intensity of both the 12 CO and 13 CO (J = 1 → 0) lines. The spectral slopes of the Δ-variance computed on the CV maps for the total and H 2 number density are significantly steeper compared to the different CO tracers. We find slopes for the linewidth–size relation ranging from 0.4 to 0.7 for the total and H 2 density models, while the slopes for the various CO tracers range from 0.2 to 0.4 and underestimate the values for the total and H 2 density by a factor of 1.5–3.0. We demonstrate that optical depth effects can significantly alter the Δ-variance spectra. Furthermore, we report a critical density threshold of 100 cm -3 at which the Δ-variance slopes of the various CO tracers change sign. We thus conclude that carbon monoxide traces the total cloud structure well only if the average cloud density lies above this limit.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Theory of x-ray photon correlation spectroscopy for multiscale flows

Complex multiscale flows associated with instabilities and turbulence are commonly induced under high-energy density (HED) conditions, but accurate measurement of their transport properties has been challenging. X-ray photon correlation spectroscopy (XPCS) with coherent x-ray sources can, in principle, probe material dynamics to infer transport properties using time autocorrelation of density fluctuations. Here we develop a theoretical framework for utilizing XPCS to study material diffusivity in multiscale flows. We extend single-scale shear flow theories to broadband flows using a multiscale analysis that captures shear and diffusion dynamics. Our theory is validated with simulated XPCS for Brownian particles advected in multiscale flows. We demonstrate the versatility of the method over several orders of magnitude in timescale using sequential-pulse XPCS, single-pulse x-ray speckle visibility spectroscopy (XSVS), and double-pulse XSVS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

On Computation of Koopman Operator from Sparse Data

In this paper, we propose a novel approach to compute the Koopman operator from sparse time series data. In recent years there has a considerable interest in operator theoretic methods for data-driven analysis of dynamical systems and existing techniques for the approximation of the Koopman operator require rich enough data-sets. However, in many applications, the data set may not be rich enough to approximate the operators to acceptable limits. In this paper, using ideas from robust optimization, we propose an algorithm to compute the Koopman operator from sparse data. In particular, we enrich the sparse data set with artificial data points and use robust optimization techniques to obtain the transfer operator. We illustrate the efficiency of our proposed approach in three different dynamical systems, namely, a linear system, a nonlinear system and a dynamical system governed by a partial differential equation.

Sinha, Subhrajit↗
DOE OSTI2014

Secure control systems with application to cyber-physical systems

Control systems are computer-based systems with networked units consisting of sensors, actuators, control processing units, and communication devices. The role of control system is to interact, monitor, and control physical processes. Reactive power control is a fundamental issue in ensuring the security of the power network. It is claimed that Synchronous Condensers (SC) have been used at both distribution and transmission voltage levels to improve stability and to maintain voltages within desired limits under changing load conditions and contingency situations. Performance of PI controller corresponding to various tripping faults are analyzed for SC systems. Most of the eort in protecting these systems has been in protection against random failures or reliability. However, besides failures these systems are subject to various signal attacks for which new analysis are discussed here. When a breach does occur, it is necessary to react in a time commensurate with the physical dynamics of the system as it responds to the attack. Failure to act swiftly enough may result in undesirable, and possibly irreversible, physical eects. Therefore, it is meaningful to evaluate the security of a cyber-physical system, especially to protect it from cyber-attack. Illustrative numerical examples are provided together with an application to the SC systems.

Dong, Jin↗
DOE OSTI2015

The Development of Dynamic Human Reliability Analysis Simulations for Inclusion in Risk Informed Safety Margin Characterization Frameworks

The United States Department of Energy is sponsoring the Light Water Reactor Sustainability program, which has the overall objective of supporting the near-term and the extended operation of commercial nuclear power plants. One key research and development (R&D) area in this program is the Risk-Informed Safety Margin Characterization pathway, which combines probabilistic risk simulation with thermohydraulic simulation codes to define and manage safety margins. The R&D efforts to date, however, have not included robust simulations of human operators, and how the reliability of human performance or lack thereof (i.e., human errors) can affect risk-margins and plant performance. This paper describes current and planned research efforts to address the absence of robust human reliability simulations and thereby increase the fidelity of simulated accident scenarios.

dynamic HRA↗
DOE OSTI2016

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

The ultrafast decay dynamics of 4-( N,N -dimethylamino)benzonitrile (DMABN) following photoexcitation was studied with the ab initio multiple spawning (AIMS) method, combined with GPU-accelerated linear-response time-dependent density functional theory (LR-TDDFT). We validate the LR-TDDFT method for this case and then present a detailed analysis of the first ≈200 fs of DMABN excited-state dynamics. Almost complete nonadiabatic population transfer from S 2 (the initially populated bright state) to S 1 takes place in less than 50 fs, without significant torsion of the dimethylamino (DMA) group. Significant torsion of the DMA group is only observed after the nuclear wavepacket reaches S 1 and acquires locally excited electronic character. Here, our results show that torsion of the DMA group is not prerequisite for nonadiabatic transitions in DMABN, although such motion is indeed relevant on the lowest excited state (S 1 ).

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

PvaPy streaming framework for real-time data processing

User facility upgrades, new measurement techniques, advances in data analysis algorithms as well as advances in detector capabilities result in an increasing amount of data collected at X-ray beamlines. Some of these data must be analyzed and reconstructed on demand to help execute experiments dynamically and modify them in real time. In turn, this requires a computing framework for real-time processing capable of moving data quickly from the detector to local or remote computing resources, processing data, and returning results to users. In this paper, we discuss the streaming framework built on top of PvaPy, a Python API for the EPICS pvAccess protocol. We describe the framework architecture and capabilities, and discuss scientific use cases and applications that benefit from streaming workflows implemented on top of this framework. We also illustrate the framework's performance in terms of achievable data-processing rates for various detector image sizes.

EPICS pvAccess↗
DOE OSTI2017

Modification of the SAS4A Safety Analysis Code for Integration with the ADAPT Discrete Dynamic Event Tree Framework.

It is difficult to assess the consequences of a transient in a sodium-cooled fast reactor (SFR) using traditional probabilistic risk assessment (PRA) methods, as numerous safety-related sys- tems have passive characteristics. Often there is significant dependence on the value of con- tinuous stochastic parameters rather than binary success/failure determinations. One form of dynamic PRA uses a system simulator to represent the progression of a transient, tracking events through time in a discrete dynamic event tree (DDET). In order to function in a DDET environment, a simulator must have characteristics that make it amenable to changing physical parameters midway through the analysis. The SAS4A SFR system analysis code did not have these characteristics as received. This report describes the code modifications made to allow dynamic operation as well as the linking to a Sandia DDET driver code. A test case is briefly described to demonstrate the utility of the changes.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2019

Implementation and assessment of resolution-dependent elastic incoherent neutron scattering measurements at a backscattering spectrometer for probing relaxations in complex systems

We introduce the use of a higher-order reflection, Si(333), of the silicon analyzer crystals at a backscattering spectrometer to implement analysis of the relaxation dynamics in the samples. Here, this is achieved by monitoring the temperature dependence of the neutron scattering intensity perceived as elastic when measured using Si(111), Si(311), and Si(333) reflections. As a test case, we use a sample with well-characterized, but complex, relaxation pattern, where the non-Lorentzian relaxation function is known to exhibit a set of parameters specific to each temperature point and scattering momentum transfer (Q) value. Even for this very general relaxation pattern, characterized by no constrains on the relaxation function parameters, we successfully map the relaxation times measured using the present approach onto those previously obtained from the full analysis of the quasielastic neutron scattering signal. Analysis of the Q-specific activation energies becomes possible for the Q values accessible simultaneously through Si(111), Si(311), and Si(333) reflections (in the present case, 0.9 Å –1 < Q < 1.9 Å –1 ). While the dedicated neutron spectrometers for this type of analysis are yet to be constructed, we show that the present-day backscattering spectrometers can be employed, under certain conditions, to analyze temperature dependence of the relaxation time in the samples not amenable to traditional full analysis of the quasielastic neutron scattering signal.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗