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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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NASA NTRS1998

A Posteriori Bounds for Linear-Functional Outputs of Crouzeix-Raviart Finite Element Discretizations of the Incompressible Stokes Problem

We present a finite element technique for the efficient generation of lower and upper bounds to outputs which are linear functionals of the solutions to the incompressible Stokes equations in two space dimensions; the finite element discretization is effected by Crouzeix-Raviart elements, the discontinuous pressure approximation of which is central to our approach. The bounds are based upon the construction of an augmented Lagrangian: the objective is a quadratic "energy" reformulation of the desired output; the constraints are the finite element equilibrium equations (including the incompressibility constraint), and the intersubdomain continuity conditions on velocity. Appeal to the dual max-min problem for appropriately chosen candidate Lagrange multipliers then yields inexpensive bounds for the output associated with a fine-mesh discretization; the Lagrange multipliers are generated by exploiting an associated coarse-mesh approximation. In addition to the requisite coarse-mesh calculations, the bound technique requires solution only of local subdomain Stokes problems on the fine-mesh. The method is illustrated for the Stokes equations, in which the outputs of interest are the flowrate past, and the lift force on, a body immersed in a channel.

Patera, Anthony T.↗

NASA NTRS2002

Slat Cove Noise Modeling: A Posteriori Analysis of Unsteady RANS Simulations

A companion paper by Khorrami et al demonstrates the feasibility of simulating the (nominally) self-sustained, large-scale unsteadiness within the leading-edge slat-cove region of multi-element airfoils using unsteady Reynolds-Averaged Navier-Stokes (URANS) equations, provided that the turbulence production term in the underlying two-equation turbulence model is switched off within the cove region. In conjunction with a FfowesWilliams-Hawkings solver, the URANS computations were shown to capture the dominant portion of the acoustic spectrum attributed to slat noise, as well as reproducing the increased intensity of slat cove motions (and, correspondingly, far-field noise as well) at the lower angles of attack. This paper examines that simulation database, augmented by additional simulations, with the objective of transitioning this apparent success to aeroacoustic predictions in an engineering context. As a first step towards this goal, the simulated flow and acoustic fields are compared with experiment and simplified analytical model. Rather intense near-field fluctuations in the simulated flow are found to be associated with unsteady separation along the slat bottom surface, relatively close to the slat cusp. Accuracy of the laminar-cove simulations in this near-wall region is raised to be an open issue. The adjoint Green's function approach is also explored in an attempt to identify the most efficient noise source locations.

Choudhari, Meelan↗

NASA NTRS2005

A Posteriori Correction of Forecast and Observation Error Variances

Proposed method of total observation and forecast error variance correction is based on the assumption about normal distribution of "observed-minus-forecast" residuals (O-F), where O is an observed value and F is usually a short-term model forecast. This assumption can be accepted for several types of observations (except humidity) which are not grossly in error. Degree of nearness to normal distribution can be estimated by the symmetry or skewness (luck of symmetry) a(sub 3) = mu(sub 3)/sigma(sup 3) and kurtosis a(sub 4) = mu(sub 4)/sigma(sup 4) - 3 Here mu(sub i) = i-order moment, sigma is a standard deviation. It is well known that for normal distribution a(sub 3) = a(sub 4) = 0.

Rukhovets, Leonid↗

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↗

NASA NTRS2014

Combined Uncertainty and A-Posteriori Error Bound Estimates for CFD Calculations: Theory and Implementation

Simulation codes often utilize finite-dimensional approximation resulting in numerical error. Some examples include, numerical methods utilizing grids and finite-dimensional basis functions, particle methods using a finite number of particles. These same simulation codes also often contain sources of uncertainty, for example, uncertain parameters and fields associated with the imposition of initial and boundary data,uncertain physical model parameters such as chemical reaction rates, mixture model parameters, material property parameters, etc.

CFD↗

DOE OSTI2024

Surrogate Model Guided Optimization of Expensive Black-Box Multi-Objective Problems: A Posteriori Methods

Many engineering applications require the simultaneous optimization of multiple conflicting objective functions. Often, these objective functions are evaluated using highly accurate computer simulations that are computationally too expensive to be evaluated hundreds or thousands of times during optimization. Thus, the goal is to find good approximations of the Pareto front using as few of these expensive simulations as possible. Here, we describe an optimization approach based on surrogate models and diverse sampling strategies to accelerate the search for the Pareto solutions. We use a separate surrogate model for approximating each objective function and then we use the surrogate models to inform where additional expensive simulations should be run. The surrogate models are updated in an active learning framework whenever new information from the expensive simulations becomes available. The sampling strategies aim at balancing local improvements of the approximate Pareto front and global exploration to identify the extrema and fill in large gaps of the approximate Pareto front. We demonstrate on a large set of benchmark problems the effectiveness of the method for finding good approximations of the Pareto front.

MATHEMATICS AND COMPUTING↗

NASA NTRS2006

Evaluation of Space-Based Constraints on Global Nitrogen Oxide Emissions with Regional Aircraft Measurements over and Downwind of Eastern North America

We retrieve tropospheric nitrogen dioxide (NO 2) columns for May 2004 to April 2005 from the SCIAMACHY satellite instrument to derive top-down emissions of nitrogen oxides (NO(x) = NO + NO2) via inverse modeling with a global chemical transport model (GEOS-Chem). Simulated NO 2 vertical profiles used in the retrieval are evaluated with airborne measurements over and downwind of North America (ICARTT); a northern midlatitude lightning source of 1.6 Tg N/yr minimizes bias in the retrieval. Retrieved NO2 columns are validated (r2 = 0.60, slope = 0.82) with coincident airborne in situ measurements. The top-down emissions are combined with a priori information from a bottom-up emission inventory with error weighting to achieve an improved a posteriori estimate of the global distribution of surface NOx emissions. Our a posteriori NOx emission inventory for land surface NOx emissions (46.1 Tg N/yr) is 22% larger than the GEIA-based a priori bottom-up inventory for 1998, a difference that reflects rising anthropogenic emissions, especially from East Asia A posteriori NOx emissions for East Asia (9.8 Tg N/yr) exceed those from other continents. The a posteriori inventory improves the GEOS-Chem simulation of NOx, peroxyacetylnitrate, and nitric acid with respect to airborne in situ measurements over and downwind of New York City. The a posteriori is 7% larger than the EDGAR 3.2FT2000 global inventory, 3% larger than the NEI99 inventory for the United States, and 68% larger than a regional inventory for 2000 for eastern Asia. SCIAMACHY NO2 columns over the North Atlantic show a weak plume from lightning NO(x).

Martin, Randall V.↗

NASA NTRS1995

An hp-adaptivity and error estimation for hyperbolic conservation laws

This paper presents an hp-adaptive discontinuous Galerkin method for linear hyperbolic conservation laws. A priori and a posteriori error estimates are derived in mesh-dependent norms which reflect the dependence of the approximate solution on the element size (h) and the degree (p) of the local polynomial approximation. The a posteriori error estimate, based on the element residual method, provides bounds on the actual global error in the approximate solution. The adaptive strategy is designed to deliver an approximate solution with the specified level of error in three steps. The a posteriori estimate is used to assess the accuracy of a given approximate solution and the a priori estimate is used to predict the mesh refinements and polynomial enrichment needed to deliver the desired solution. Numerical examples demonstrate the reliability of the a posteriori error estimates and the effectiveness of the hp-adaptive strategy.

Bey, Kim S.↗

NASA NTRS1996

Soft-output decoding algorithms in iterative decoding of turbo codes

In this article, we present two versions of a simplified maximum a posteriori decoding algorithm. The algorithms work in a sliding window form, like the Viterbi algorithm, and can thus be used to decode continuously transmitted sequences obtained by parallel concatenated codes, without requiring code trellis termination. A heuristic explanation is also given of how to embed the maximum a posteriori algorithms into the iterative decoding of parallel concatenated codes (turbo codes). The performances of the two algorithms are compared on the basis of a powerful rate 1/3 parallel concatenated code. Basic circuits to implement the simplified a posteriori decoding algorithm using lookup tables, and two further approximations (linear and threshold), with a very small penalty, to eliminate the need for lookup tables are proposed.

Benedetto, S.↗

NASA NTRS1996

Soft-Output Decoding Algorithms in Iterative Decoding of Turbo Codes

Benedetto, S.↗

NASA NTRS1999

On Multi-Dimensional Unstructured Mesh Adaption

Anisotropic unstructured mesh adaption is developed for a truly multi-dimensional upwind fluctuation splitting scheme, as applied to scalar advection-diffusion. The adaption is performed locally using edge swapping, point insertion/deletion, and nodal displacements. Comparisons are made versus the current state of the art for aggressive anisotropic unstructured adaption, which is based on a posteriori error estimates. Demonstration of both schemes to model problems, with features representative of compressible gas dynamics, show the present method to be superior to the a posteriori adaption for linear advection. The performance of the two methods is more similar when applied to nonlinear advection, with a difference in the treatment of shocks. The a posteriori adaption can excessively cluster points to a shock, while the present multi-dimensional scheme tends to merely align with a shock, using fewer nodes. As a consequence of this alignment tendency, an implementation of eigenvalue limiting for the suppression of expansion shocks is developed for the multi-dimensional distribution scheme. The differences in the treatment of shocks by the adaption schemes, along with the inherently low levels of artificial dissipation in the fluctuation splitting solver, suggest the present method is a strong candidate for applications to compressible gas dynamics.

Wood, William A.↗

NASA NTRS2009

Hardware Implementation of Serially Concatenated PPM Decoder

A prototype decoder for a serially concatenated pulse position modulation (SCPPM) code has been implemented in a field-programmable gate array (FPGA). At the time of this reporting, this is the first known hardware SCPPM decoder. The SCPPM coding scheme, conceived for free-space optical communications with both deep-space and terrestrial applications in mind, is an improvement of several dB over the conventional Reed-Solomon PPM scheme. The design of the FPGA SCPPM decoder is based on a turbo decoding algorithm that requires relatively low computational complexity while delivering error-rate performance within approximately 1 dB of channel capacity. The SCPPM encoder consists of an outer convolutional encoder, an interleaver, an accumulator, and an inner modulation encoder (more precisely, a mapping of bits to PPM symbols). Each code is describable by a trellis (a finite directed graph). The SCPPM decoder consists of an inner soft-in-soft-out (SISO) module, a de-interleaver, an outer SISO module, and an interleaver connected in a loop (see figure). Each SISO module applies the Bahl-Cocke-Jelinek-Raviv (BCJR) algorithm to compute a-posteriori bit log-likelihood ratios (LLRs) from apriori LLRs by traversing the code trellis in forward and backward directions. The SISO modules iteratively refine the LLRs by passing the estimates between one another much like the working of a turbine engine. Extrinsic information (the difference between the a-posteriori and a-priori LLRs) is exchanged rather than the a-posteriori LLRs to minimize undesired feedback. All computations are performed in the logarithmic domain, wherein multiplications are translated into additions, thereby reducing complexity and sensitivity to fixed-point implementation roundoff errors. To lower the required memory for storing channel likelihood data and the amounts of data transfer between the decoder and the receiver, one can discard the majority of channel likelihoods, using only the remainder in operation of the decoder. This is accomplished in the receiver by transmitting only a subset consisting of the likelihoods that correspond to time slots containing the largest numbers of observed photons during each PPM symbol period. The assumed number of observed photons in the remaining time slots is set to the mean of a noise slot. In low background noise, the selection of a small subset in this manner results in only negligible loss. Other features of the decoder design to reduce complexity and increase speed include (1) quantization of metrics in an efficient procedure chosen to incur no more than a small performance loss and (2) the use of the max-star function that allows sum of exponentials to be computed by simple operations that involve only an addition, a subtraction, and a table lookup. Another prominent feature of the design is a provision for access to interleaver and de-interleaver memory in a single clock cycle, eliminating the multiple clock-cycle latency characteristic of prior interleaver and de-interleaver designs.

Moision, Bruce↗

NASA NTRS2010

A Systematic Approach for Model-Based Aircraft Engine Performance Estimation

A requirement for effective aircraft engine performance estimation is the ability to account for engine degradation, generally described in terms of unmeasurable health parameters such as efficiencies and flow capacities related to each major engine module. This paper presents a linear point design methodology for minimizing the degradation-induced error in model-based aircraft engine performance estimation applications. The technique specifically focuses on the underdetermined estimation problem, where there are more unknown health parameters than available sensor measurements. A condition for Kalman filter-based estimation is that the number of health parameters estimated cannot exceed the number of sensed measurements. In this paper, the estimated health parameter vector will be replaced by a reduced order tuner vector whose dimension is equivalent to the sensed measurement vector. The reduced order tuner vector is systematically selected to minimize the theoretical mean squared estimation error of a maximum a posteriori estimator formulation. This paper derives theoretical estimation errors at steady-state operating conditions, and presents the tuner selection routine applied to minimize these values. Results from the application of the technique to an aircraft engine simulation are presented and compared to the estimation accuracy achieved through conventional maximum a posteriori and Kalman filter estimation approaches. Maximum a posteriori estimation results demonstrate that reduced order tuning parameter vectors can be found that approximate the accuracy of estimating all health parameters directly. Kalman filter estimation results based on the same reduced order tuning parameter vectors demonstrate that significantly improved estimation accuracy can be achieved over the conventional approach of selecting a subset of health parameters to serve as the tuner vector. However, additional development is necessary to fully extend the methodology to Kalman filter-based estimation applications.

Simon, Donald L.↗

NASA NTRS2019

TPSAS-NF1676L-34010-DND

We invert global black carbon (BC), organic carbon (OC) and desert dust (DD) aerosol emissions from POLDER/PARASOL spectral aerosol optical depth (AOD) and aerosol absorption optical depth (AAOD) using the GEOSChem inverse modelling framework. Our inverse modeling framework uses standard a priori emissions to provide a posteriori emissions that are constrained by POLDER/PARASOL AODs and AAODs. Our satellite-derived global aerosol emission database indicates an increase of BC and OC, while a decrease of DD with respect to the a priori emission inventories used in standard GEOS-Chem runs. The model simulations using a posteriori emissions (i.e. retrieved emissions) provide new estimate of global aerosol extinction and absorption constrained by observations. Additionally, the a posteriori model simulation of AOD, AAOD, single scattering albedo, Angstrom exponent, and absorption Angstrom exponent show better agreement with independent AERONET, MODIS, and OMI measurements than the a priori simulation. Thus, this study suggests that using satellite-constrained global aerosol emissions in aerosol transport models can improve the accuracy of simulated global aerosol properties and have potential to better understanding global aerosol effects on climate and human health.

Cheng Chen↗

NASA NTRS2019

Constraining global aerosol emissions using POLDER/PARASOL satellite remote sensing observations

We invert global black carbon (BC), organic carbon (OC) and desert dust (DD) aerosol emissions from POLDER/PARASOL spectral aerosol optical depth (AOD) and aerosol absorption optical depth (AAOD) using the GEOS-Chem inverse modeling framework. Our inverse modeling framework uses standard a priori emissions to provide a posteriori emissions that are constrained by POLDER/PARASOL AODs and AAODs. The following global emission values were retrieved for the three aerosol components: 18.4 Tg/yr for BC, 109.9 Tg/yr for OC and 731.6 Tg/yr for DD for the year 2010. These values show a difference of +166.7 %, +184.0 % and −42.4 %, respectively, with respect to the a priori values of emission inventories used in “standard” GEOS-Chem runs. The model simulations using a posteriori emissions (i.e., retrieved emissions) provide values of 0.119 for global mean AOD and 0.0071 for AAOD at 550 nm, which are +13.3 % and +82.1 %, respectively, higher than the AOD and AAOD obtained using the a priori values of emissions. Additionally, the a posteriori model simulation of AOD, AAOD, single scattering albedo, Ångström exponent and absorption Ångström exponent show better agreement with independent AERONET, MODIS and OMI measurements than the a priori simulation. Thus, this study suggests that using satellite-constrained global aerosol emissions in aerosol transport models can improve the accuracy of simulated global aerosol properties.

chemical transport model (CTM) simulations↗

DOE OSTI2025

Karhunen–Loève deep learning method for surrogate modeling and approximate Bayesian parameter estimation

We evaluate the performance of the Karhunen-Loève Deep Neural Network (KL-DNN) framework for surrogate modeling and approximate Bayesian parameter estimation in partial differential equation models. In the surrogate model, the Karhunen-Loève (KL) expansions are used for the dimensionality reduction of the number of unknown parameters and variables, and a deep neural network is employed to relate the reduced space of parameters to that of the state variables. The KL-DNN surrogate model is used to formulate a maximum-a-posteriori-like least-squares problem, which is randomized to draw samples of the posterior distribution of the parameters. We test the proposed framework for a hypothetical unconfined aquifer via comparison with the forward MODFLOW and inverse PEST++ iterative ensemble smoother (IES) solutions as well as the state-of-the-art Fourier neural operator (FNO) and deep operator networks (DeepONets) operator learning surrogate models. Our results show that the KL-DNN surrogate model outperforms FNO and DeepONet for forward predictions. For solving inverse problems, the randomized algorithm provides the same or more accurate Bayesian predictions of the parameters than IES as evidenced by the higher log-predictive probability of both the estimated parameter field and the forecast hydraulic head. The posterior mean obtained from the randomized algorithm is closer to the reference parameter field than that obtained with FNO as the maximum a posteriori estimate.

Approximate Bayesian inference↗

DOE OSTI2024

Characterizing Hygroscopic Films of Polyzwitterions in Electric Fields Using Neutron and X-ray Reflectometries: Electrostriction or Mass Loss?

Herein we study responses of thermally annealed ultrathin films deposited on silicon substrates and containing polyzwitterions to applied electric fields by using specular neutron reflectometry (NR). In particular, we applied 7 kV under vacuum at 150 °C on the films containing poly(1-(3-sulfonatopropyl)-2-vinylpyridinium) (P2VPPS) and its blends with either a deuterated ionic liquid (EMIMBF 4 - d 11 ), potassium bromide (KBr), or deuterated sodium polystyrenesulfonate (NaPSS-d 7 ). The voltage was applied over an air gap, and the in situ neutron reflectivity measurements allowed us to measure changes in the films. In all the cases, we measured decreases in thicknesses of the films, which varied up to ~8% depending on the added salt. Posteriori X-ray reflectivity (XRR) measurements on the same films at room temperature reveal that these films were highly hygroscopic, which led to the presence of water in these films. Analysis of the NR and the XRR revealed that the decrease in the thickness of the films in the neutron reflectivity experiments on heating resulted from the loss of water and the ionic liquid but not from electrostrictive effects. The in situ NR and posteriori XRR experiments revealed not only the hygroscopic nature of these films but also depth-resolved structural rearrangements due to the applied electric fields in the films containing electrolytes and polyelectrolytes. This work shows that a combination of NR and XRR can be used to distinguish between mass loss and electrostriction in films containing charged polymers such as polyzwitterions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A physics-constrained neural ordinary differential equations approach for robust learning of stiff chemical kinetics

The high computational cost associated with solving for detailed chemistry poses a significant challenge for predictive computational fluid dynamics (CFD) simulations of turbulent reacting flows. While deep learning techniques have been explored to develop faster surrogate models, they often fail to integrate reliably with CFD solvers. This instability arises because traditional deep learning approaches optimize for training error without ensuring compatibility with ordinary differential equation (ODE) solvers, resulting in accumulation of errors over time. Recently, neuralODE (NODE) based approaches have been shown to be a promising technique to emulate and accelerate detailed chemistry computations. Here, in the present work, we extend this NODE framework for stiff chemical kinetics by incorporating mass conservation constraints directly into the loss function during training. This ensures that the total mass as well as the individual elemental species masses are conserved in an a-posteriori manner. Proof-of-concept studies are performed with the novel physics-constrained NODE (PC-NODE) approach for homogeneous autoignition of hydrogen-air mixture over a range of composition and thermodynamic conditions. It is demonstrated that the PC-NODE framework not only improves the physical consistency of the resulting data-driven model with respect to mass conservation criteria, but also improves training efficiency. PC-NODE is shown to achieve 2–100× speedup relative to the hydrogen-air detailed chemical mechanism depending on the type of the ODE solver (implicit or explicit) used during autoregressive inference tests. Lastly, a-posteriori studies are performed wherein the trained PC-NODE model is coupled with a CFD solver. It is shown that higher accuracy is achieved with PC-NODE relative to the purely data-driven NODE approach. Moreover, PC-NODE also exhibits robustness and generalizability to unseen initial conditions from within (interpolative capability) as well as outside (extrapolative capability) the training regime.

computational combustion↗