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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

RACORO Continental Boundary Layer Cloud Investigations: 1. Case Study Development and Ensemble Large-Scale Forcings

Observation-based modeling case studies of continental boundary layer clouds have been developed to study cloudy boundary layers, aerosol influences upon them, and their representation in cloud- and global-scale models. Three 60 h case study periods span the temporal evolution of cumulus, stratiform, and drizzling boundary layer cloud systems, representing mixed and transitional states rather than idealized or canonical cases. Based on in situ measurements from the Routine AAF (Atmospheric Radiation Measurement (ARM) Aerial Facility) CLOWD (Clouds with Low Optical Water Depth) Optical Radiative Observations (RACORO) field campaign and remote sensing observations, the cases are designed with a modular configuration to simplify use in large-eddy simulations (LES) and single-column models. Aircraft measurements of aerosol number size distribution are fit to lognormal functions for concise representation in models. Values of the aerosol hygroscopicity parameter, kappa, are derived from observations to be approximately 0.10, which are lower than the 0.3 typical over continents and suggestive of a large aerosol organic fraction. Ensemble large-scale forcing data sets are derived from the ARM variational analysis, European Centre for Medium-Range Weather Forecasts, and a multiscale data assimilation system. The forcings are assessed through comparison of measured bulk atmospheric and cloud properties to those computed in "trial" large-eddy simulations, where more efficient run times are enabled through modest reductions in grid resolution and domain size compared to the full-sized LES grid. Simulations capture many of the general features observed, but the state-of-the-art forcings were limited at representing details of cloud onset, and tight gradients and high-resolution transients of importance. Methods for improving the initial conditions and forcings are discussed. The cases developed are available to the general modeling community for studying continental boundary clouds.

Boundary layers↗
DOE OSTI2020

Time Series Classification for Locating Forced Oscillation Sources

Here, this article presents a machine learning based time-series classification method for using synchrophasor measurements to locate the source of forced oscillation (FO) for fast disturbance removal. First, multivariate time series (MTS) matrices are constructed by the most informative measurements selected by sequential feature selection from each power plant. Then, the Mahalanobis matrix is trained such that the Mahalanobis distance between the MTSs from the same class (i.e., with the same FO source location) are minimized and from different classes (i.e., with different FO source locations) are maximized. This allows MTSs to be classified by classifiers with class membership corresponding to the location of each FO source. To meet the runtime requirements of online matching, class templates are constructed to reduce data size and improve matching efficiency. To account for uncertainty in identifying the exact beginning of an FO event, dynamic time warping is used to align the out-of-sync MTSs. IEEE 39bus and WECC 179bus systems are used for algorithm development and validation. Simulation results demonstrate that the algorithm meets online operation runtime requirement with high accuracy using misaligned data sets.

42 ENGINEERING↗
NASA NTRS1982

The transfer function method for gear system dynamics applied to conventional and minimum excitation gearing designs

A transfer function method for predicting the dynamic responses of gear systems with more than one gear mesh is developed and applied to the NASA Lewis four-square gear fatigue test apparatus. Methods for computing bearing-support force spectra and temporal histories of the total force transmitted by a gear mesh, the force transmitted by a single pair of teeth, and the maximum root stress in a single tooth are developed. Dynamic effects arising from other gear meshes in the system are included. A profile modification design method to minimize the vibration excitation arising from a pair of meshing gears is reviewed and extended. Families of tooth loading functions required for such designs are developed and examined for potential excitation of individual tooth vibrations. The profile modification design method is applied to a pair of test gears.

Mark, W. D.↗
NASA NTRS2000

A Bridge Health Monitoring Method Using the Hilbert-Huang Transform: A Case Study

We have developed a new method for nondestructive instrument method to monitor the health of a bridge. This new method is based on a transient test load and simple data collection. The nuclear of the method is the new invented nonstationary and nonlinear time series analysis method, the Empirical Mode Decomposition and Hilbert Spectral Analysis. The final decision on the health of the bridge structure is based on the nonlinear characteristic of the data, and on the comparison between the free and the forced vibration frequencies. Thus this alternative method enjoys many advantages: (1) no a priori data required, (2) simple data collection, and (3) minimum traffic disruption. Results from a case study of the Shing-Nan Bridge in Hou-Wei will be reported.

Huang, Norden E.↗
DOE OSTI2020

Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn?

Classical force fields are essential for computer simulations of proteins and are typically parameterized to reproduce secondary and tertiary structure of isolated proteins. However, while protein-protein interactions are ubiquitous in nature, they are not considered in parameterization efforts and are far less understood than isolated proteins. A better characterization of intermolecular interactions is widely recognized as a key to revolutionizing drug and therapeutic developments with high-throughput computational screening. Urgently needed is a critical assessment of the performance of modern protein force fields against first-principles electronic structure methods and experiments. In a daring step toward this goal, we here describe a comparison of peptide folding dynamics as predicted by a molecular mechanics force field on the one hand and by an approximate electronic structure quantum mechanical (QM) method based on density-functional tight-binding (DFTB) on the other. We further compare the dynamics from straightforward DFTB simulations with a near-linear scaling version of DFTB for massively parallel computation based on the fragment molecular orbital (FMO-DFTB) method. We illustrate differences between the phenomenology of the folding dynamics from these three methods for a small model peptide, as well as charge polarization and dynamic fluctuations, point out possible correlations and implications for force field developers, and discuss the lessons learned that might become applicable to future predictive high-throughput computer screening for personalized neoantigen cancer therapy.

Irle, Stephan↗
NASA NTRS1988

Structural identification and damage assessment of large space structures

Two different methods are proposed for identifying the structural properties of large orbiting space structures under ordinary service loads, and for assessing potential damage due to impact or other extreme loadings. It is shown that the behavior of a structure in a weightless environment is nonlinear due to unloaded or lightly loaded connections, an effect which not only complicates structural control, but makes the problem of system identification more difficult than for ground based systems. Both proposed methods assume that the structure is subjected to loads imposed by prescribed self stressing systems sufficient to produce repeatable internal force systems in the structure. The first method is based on statical response and requires a survey of structural displacements produced by the self stressing systems. The displacements do not have to be determined completely (i.e., in three directions at each connection), but more displacement information produces more accurate structural stiffness information. It is anticipated that displacement measurements will be taken using on-board laser measurement devices. The second technique employs dynamic stress wave measurement techniques using on-board loading devices and strain gages to track stress wave propagation through the space structure. This approach, which is in its early stages of development, relies on an analysis of transit times of impulsive stress waves and changes in transit times and wave forms due to changes in structural parameters.

Nelson, Richard B.↗
NASA NTRS1971

Shock wave structure using nonlinear model Boltzmann equations

The structure of a strong plane shock wave in a monatomic rarefied perfect gas is one of the simplest problems able to be posed in kinetic theory, and one of the hardest to solve. Its simplicity lies in the absence of solid boundaries, geometrical complications, or internal molecular energy. Its difficulty arises from the great departure of the gas from equilibrium within the shock, which invalidates many of the techniques used successfully elsewhere in kinetic theory. In addition to this theoretical challenge, the modern development of ballistics and hypersonic flight has helped to stimulate extensive theoretical and experimental interest in the shock problem. The experimenters in turn have encountered great difficulties on account of the very small physical dimensions of shocks. In fact, until very recently indeed, any close comparisons of theoretical and experimental shock structure results have been rather unprofitable due to the inadequacies of both theory and experiment. During the last few years this situation has been appreciably improved by development of the Monte Carlo method. This allows idealized 'experiments' to be performed on large computers instead of in wind tunnels, using a known intermolecular force law. The most developed of these methods has been shown to be equivalent theoretically to the Boltzmann equation and to give results which agree extremely closely with measurements of high accuracy. Thus Monte Carlo results not only form the soundest basis for our present theoretical knowledge of shock wave structure, but, for purposes of developing other theories, can also be considered a very valuable experimental resource. However, such results remain very expensive to obtain. In this thesis we develop more economical kinetic theory methods for the approximate prediction of shock structure, and compare our results with those of the Monte Carlo method.

Segal, Ben Maurice↗
NASA NTRS1983

Numerical simulations of the decay of satellite galaxy orbits

A multiple three-body technique is used to study the orbital evolution of satellite galaxies which is similar to the N-body method but neglects two-body forces between stars in the halo of the parent galaxy. It is found that, for satellites orbiting within the halo, Chandrasekhar's (1960) dynamical friction formula accurately describes the orbital decay rate, including its variation with satellite mass and size and with the number density and mass of halo stars. Significant frictional forces are present even outside the halo, and the orbital decay rate, instead of depending on the procedure used to place the satellite in its orbit, is determined only by the current orbital parameters. This semirestricted N-body method is sufficiently fast to have permitted the running of 200 simulations to date, many more than would have been possible by means of the conventional N-body technique.

Lin, D. N. C.↗
NASA NTRS2001

Method and Apparatus for Monitoring of Daily Activity in Terms of Ground Reaction Forces

A device to record and analyze habitual daily activity in terms of the history of gait-related musculoskeletal loading is disclosed. The device consists of a pressure-sensing insole placed into the shoe or embedded in a shoe sole, which detects contact of the foot with the ground. The sensor is coupled to a portable battery-powered digital data logger clipped to the shoe or worn around the ankle or waist. During the course of normal daily activity, the system maintains a record of time-of-occurrence of all non-spurious foot-down and lift-off events. Off line, these data are filtered and converted to a history of foot-ground contact times, from which measures of cumulative musculoskeletal loading, average walking- and running-specific gait speed, total time spent walking and running, total number of walking steps and running steps, and total gait-related energy expenditure are estimated from empirical regressions of various gait parameters to the contact time reciprocal. Data are available as cumulative values or as daily averages by menu selection. The data provided by this device are useful for assessment of musculoskeletal and cardiovascular health and risk factors associated with habitual patterns of daily activity.

Whalen, Robert T.↗
NASA NTRS1993

Response-coefficient method for heat-conduction transients with time-dependent inputs

A theoretical overview of the response coefficient method for heat conduction transients with time-dependent input forcing functions is presented with a number of illustrative applications. The method may be the most convenient and economical if the same problem is to be solved many times with different input-time histories or if the solution time is relatively long. The method is applicable to a wide variety of problems, including irregular geometries, position-dependent boundary conditions, position-dependent physical properties, and nonperiodic irregular input histories. Nonuniform internal energy generation rates within the structure can also be handled by the method. The area of interest is long-time solutions, in which initial condition is unimportant, and not the early transient period. The method can be applied to one dimensional problems in cartesian, cylindrical, and spherical coordinates as well as to two dimensional problems in cartesian and cylindrical coordinates.

Ceylan, Tamer↗
DOE OSTI2023

Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC

Abstract Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to train force fields efficiently and automatically. Among them, Bayesian active learning utilizes principled uncertainty quantification to make data acquisition decisions. In this work, we present a general Bayesian active learning workflow, where the force field is constructed from a sparse Gaussian process regression model based on atomic cluster expansion descriptors. To circumvent the high computational cost of the sparse Gaussian process uncertainty calculation, we formulate a high-performance approximate mapping of the uncertainty and demonstrate a speedup of several orders of magnitude. We demonstrate the autonomous active learning workflow by training a Bayesian force field model for silicon carbide (SiC) polymorphs in only a few days of computer time and show that pressure-induced phase transformations are accurately captured. The resulting model exhibits close agreement with both ab initio calculations and experimental measurements, and outperforms existing empirical models on vibrational and thermal properties. The active learning workflow readily generalizes to a wide range of material systems and accelerates their computational understanding.

36 MATERIALS SCIENCE↗
NASA NTRS2017

Role of Forcing Uncertainty and Background Model Error Characterization in Snow Data Assimilation

Accurate specification of the model error covariances in data assimilation systems is a challenging issue. Ensemble land data assimilation methods rely on stochastic perturbations of input forcing and model prognostic fields for developing representations of input model error covariances. This article examines the limitations of using a single forcing dataset for specifying forcing uncertainty inputs for assimilating snow depth retrievals. Using an idealized data assimilation experiment, the article demonstrates that the use of hybrid forcing input strategies (either through the use of an ensemble of forcing products or through the added use of the forcing climatology) provide a better characterization of the background model error, which leads to improved data assimilation results, especially during the snow accumulation and melt-time periods. The use of hybrid forcing ensembles is then employed for assimilating snow depth retrievals from the AMSR2 (Advanced Microwave Scanning Radiometer 2) instrument over two domains in the continental USA with different snow evolution characteristics. Over a region near the Great Lakes, where the snow evolution tends to be ephemeral, the use of hybrid forcing ensembles provides significant improvements relative to the use of a single forcing dataset. Over the Colorado headwaters characterized by large snow accumulation, the impact of using the forcing ensemble is less prominent and is largely limited to the snow transition time periods. The results of the article demonstrate that improving the background model error through the use of a forcing ensemble enables the assimilation system to better incorporate the observational information.

assimilation↗
NASA NTRS1977

Prediction of static aerodynamic characteristics for slender bodies alone and with lifting surfaces to very high angles of attack

An engineering-type method is presented for computing normal-force and pitching-moment coefficients for slender bodies of circular and noncircular cross section alone and with lifting surfaces. In this method, a semi-empirical term representing viscous-separation crossflow is added to a term representing potential-theory crossflow. For many bodies of revolution, computed aerodynamic characteristics are shown to agree with measured results for investigated free-stream Mach numbers from 0.6 to 2.9. The angles of attack extend from 0 deg to 180 deg for M = 2.9 from 0 deg to 60 deg for M = 0.6 to 2.0. For several bodies of elliptic cross section, measured results are also predicted reasonably well over the investigated Mach number range from 0.6 to 2.0 and at angles of attack from 0 deg to 60 deg. As for the bodies of revolution, the predictions are best for supersonic Mach numbers. For body-wing and body-wing-tail configurations with wings of aspect ratios 3 and 4, measured normal-force coefficients and centers are predicted reasonably well at the upper test Mach number of 2.0. Vapor-screen and oil-flow pictures are shown for many body, body-wing and body-wing-tail configurations. When spearation and vortex patterns are asymmetric, undesirable side forces are measured for the models even at zero sideslip angle. Generally, the side-force coefficients decrease or vanish with the following: increase in Mach number, decrease in nose fineness ratio, change from sharp to blunt nose, and flattening of body cross section (particularly the body nose).

Jorgensen, L. H.↗
NASA NTRS1993

Three-dimensional magnetotail equilibria by numerical relaxation techniques

Consideration is given to a numerical method to iteratively approach 3D magnetostatic force equilibria, with modeling emphasis on the development of a suitable model of the earth's magnetotail, including a portion of the inner magnetosphere, i.e., on models which violate the 'tail approximation' commonly employed in analytical models. The numerical approach is compared to methods developed for laboratory plasma physics. The method is applied to the magnetotail outside of 10 R(E), using Tsyganenko's (1987) model for the quiet magnetosphere as an initial condition. The changes of the magnetic field necessary to yield an equilibrium configuration and the resulting distribution of the self-consistently derived pressure are discussed. It is shown that a self-consistent magnetotail equilibrium based on a close approximation to Tsyganenko's requires a region 1 type current system, which is not present in the initial configuration.

Hesse, Michael↗
NASA NTRS1987

Performance of an electromagnetic bearing for the vibration control of a supercritical shaft

The flexural vibrations of a rotating shaft, running through one or more critical speeds, can be reduced to an acceptably low level by applying suitable control forces at an intermediate span position. If electromagnets are used to produce the control forces then it is possible to implement a wide variety of control strategies. A test rig is described which includes a microprocessor-based controller, in which such strategies can be realised in terms of software-based algorithms. The electromagnet configuration and the method of stabilising the electromagnet force-gap characteristic are discussed. The bounds on the performance of the system are defined. A simple control algorithm is outlined, where the control forces are proportional to the measured displacement and velocity at a single point on the shaft span; in this case the electromagnet behaves in a similar manner to that of a parallel combination of a linear spring and damper. Experimental and predicted performance of the system are compared, for this type of control, where various programmable rates of damping are applied.

Bradfield, C. D.↗
DOE OSTI2018

Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors

Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner–Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. Lastly, by modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A moving control volume approach to computing hydrodynamic forces and torques on immersed bodies

Here, we present a moving control volume (CV) approach to computing hydrodynamic forces and torques on complex geometries. The method requires surface and volumetric integrals over a simple and regular Cartesian box that moves with an arbitrary velocity to enclose the body at all times. The moving box is aligned with Cartesian grid faces, which makes the integral evaluation straightforward in an immersed boundary (IB) framework. Discontinuous and noisy derivatives of velocity and pressure at the fluid–structure interface are avoided and far-field (smooth) velo city and pressure information is used. We re-visit the approach to compute hydrodynamic forces and torques through force/torque balance equations in a Lagrangian frame that some of us took in a prior work (Bhalla et al., 2013 [13]). We prove the equivalence of the two approaches for IB methods, thanks to the use of Peskin's delta functions. Both approaches are able to suppress spurious force oscillations and are in excellent agreement, as expected theoretically. Test cases ranging from Stokes to high Reynolds number regimes are considered. We discuss regridding issues for the moving CV method in an adaptive mesh refinement (AMR) context. The proposed moving CV method is not limited to a specific IB method and can also be used, for example, with embedded boundary methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗