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Results for “Reduced-order stochastic modeling”

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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Stochastic symplectic reduced-order modeling for model-form uncertainty quantification in molecular dynamics simulations in various statistical ensembles

Here, this work focuses on the representation of model-form uncertainties in molecular dynamics simulations in various statistical ensembles. In prior contributions, the modeling of such uncertainties was formalized and applied to quantify the impact of, and the error generated by, pair-potential selection in the microcanonical ensemble (NVE). In this work, we extend this formulation and present a linear-subspace reduced-order model for the canonical (NVT) and isobaric (NPT) ensembles. The symplectic reduced-order basis is randomized on the tangent space of the Stiefel manifold to provide topological relationships and capture model-form uncertainty. Using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), we assess the relevance of these stochastic reduced-order atomistic models on canonical problems involving a Lennard-Jones fluid and an argon crystal melt.

42 ENGINEERING↗

DOE OSTI2024

Exploring ship track spreading rates with a physics-informed Langevin particle parameterization

Abstract. The rate at which aerosols spread from a point source injection, such as from a ship or other stationary pollution source, is critical for accurately representing subgrid plume spreading in a climate model. Such climate model results will guide future decisions regarding the feasibility and application of large-scale intentional marine cloud brightening (MCB). Prior modeling studies have shown that the rate at which ship plumes spread may be strongly dependent on meteorological conditions, such as precipitating versus non-precipitating boundary layers and shear. In this study, we apply a Lagrangian particle model (PM-ABL v1.0), governed by a Langevin stochastic differential equation, to create a simplified framework for predicting the rate of spreading from a ship-injected aerosol plume in sheared, precipitating, and non-precipitating boundary layers. The velocity and position of each stochastic particle is predicted with the acceleration of each particle being driven by the turbulent kinetic energy, dissipation rate, momentum variance, and mean wind. These inputs to the stochastic particle velocity equation are derived from high-fidelity large-eddy simulations (LES) equipped with a prognostic aerosol–cloud microphysics scheme (UW-SAM) to simulate an aerosol injection from a ship into a cloud-topped marine boundary layer. The resulting spreading rate from the reduced-order stochastic model is then compared to the spreading rate in the LES. The stochastic particle velocity representation is shown to reasonably reproduce spreading rates in sheared, precipitating, and non-precipitating cases using domain-averaged turbulent statistics from the LES.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Learning stochastic dynamics with statistics-informed neural network

We introduce a machine-learning framework named statistics-informed neural network (SINN) for learning stochastic dynamics from data. This new architecture was theoretically inspired by a universal approximation theorem for stochastic systems, which we introduce in this paper, and the projection-operator formalism for stochastic modeling. Here, we devise mechanisms for training the neural network model to reproduce the correct statistical behavior of a target stochastic process. Numerical simulation results demonstrate that a well-trained SINN can reliably approximate both Markovian and non-Markovian stochastic dynamics. We demonstrate the applicability of SINN to coarse-graining problems and the modeling of transition dynamics. Furthermore, we show that the obtained reduced-order model can be trained on temporally coarse-grained data and hence is well suited for rare-event simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Enabling scientific machine learning in MOOSE using Libtorch

A neural-network-based machine learning interface has been developed for the Multiphysics Object-Oriented Simulation Environment (MOOSE). The interface relies on Libtorch, the C++ front-end of PyTorch, and enables an online interaction between modern machine learning algorithms and all the existing simulation, modeling, and analysis processes available in MOOSE. New capabilities in MOOSE include the native generation and training of artificial neural networks together with options to load pretrained neural networks in TorchScript format. Furthermore, the MOOSE stochastic tools module (MOOSE-STM) has been enhanced with neural network-based surrogate and reduced-order model generation options for efficient stochastic analyses. Lastly, a reinforcement learning capability has been added to MOOSE-STM for the interactive control and optimization of complex multiphysics problems.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Probing Sensitivity of Discharge Characteristics to Model Selection using Uncertainty Quantification in an aprotic Li-Oxygen Battery

Currently, there are several models in the literature, such as kinetic models, microstructural models, and mass transport models that describe a Li-air battery's discharge behavior. Many of these models are calibrated and tested at low current densities and cannot be easily transferred to high current densities. Even at low current densities, there is no quantitative method for a researcher to choose a reaction kinetic model such as classical Butler-Volmer and its derivatives, and modified Marcus-Hush-Chidsey, a resistance model for lithium peroxide such as electron transport via tunneling or linear resistivity, a surface coverage model (lithium peroxide growth) such as partial coverage or full coverage, and mass transport model (discussed in Ref. [1]). Also, it is time-consuming to test different models at high current density (1C) due to a lack of well-tested models and well-calibrated model parameters. For this presentation, we will develop an analytical model, which acts as a surrogate model for a sophisticated finite element model to predict discharge time and discharge voltage. Next, we use an uncertainty quantifying technique called reduced-order stochastic optimization [2, 3] to determine the uncertainty in model parameters for rate kinetics, lithium peroxide resistivity, and parasitic resistance. Finally, a finite element simulation is performed to determine the error introduced by the surrogate model and its influence on the uncertainty in the model parameters.

M Mehta↗

DOE OSTI2024

Characterizing and improving the performance of molten-salt-steam heat exchangers in concentrating solar power plants

Shell-and-tube heat exchangers (HXs) for steam generation from molten salts in concentrating solar power (CSP) plants experience thermal fatigue due to significant temperature gradients and inherent transient operation. Molten salt-steam HX design lifespans exceed actual lifespans, and, as a consequence, designers overpredict plant profitability and operators neglect appropriate prescriptions to optimize these lifetimes. Here, this study refines HX lifespan estimates with data benchmarked against thermal-fluid mechanical modeling of stress and accumulated fatigue. Reduced-order thermal models of the molten salt-steam, shell-and-tube evaporator and superheater predict transient temperature profiles along the two HXs salt-steam flow paths. The modeled evaporator and superheater temperature profiles enable assessment of cyclic stresses within the HX tubesheets, where molten-salt HX failures are most common. Evaporator and superheater performance data from a current 110 MW elec commercial CSP plant provide a basis for validating the reduced-order HX models. HX life predictions derived from stochastic failure distributions serve as inputs for simulating and optimizing existing plant operations. The impact of the updated lifespans on overall plant revenue depends on operating scenarios. This study suggests that typical ramping rates for a CSP plant with a high-temperature Rankine cycle result in an evaporator and superheater life of approximately 10 and 25 years, respectively, compared to the design target of 30 years. Reduced HX lifespans decrease operational plant revenue on average by 4.6-5.1%. Furthermore, there may be as many as four HX replacements over the 30-year lifetime of the plant; and, purchase agreement loss due to failure to meet contractual production requirements can have ramifications that include the risk of bankruptcy.

14 SOLAR ENERGY↗

DOE OSTI2023

Sensitivity Analysis, Reduced-order Modeling, and Optimization of a Gas-Cooled Pebble Bed Reactor using Equilibrium-Core and DLOFC Performance

This work presents and applies a workflow for performing design optimization on gas-cooled pebble-bed reactors. Based on previous research, a representative equilibrium core of a pebble-bed reactor and a depressurized loss-of-forced-cooling model are created. These applications are built using the Multiphysics Object-Oriented Simulation Environment (MOOSE), specifically utilizing Griffin, Pronghorn, and Bison. After defining design-related parameters and quantities of interest regarding reactor safety and efficiency, this multiphysics model is sampled using the MOOSE stochastic tools module. The result is a comprehensive dataset of configurations, enabling sensitivity analysis and the generation of reduced-order models. Subsequently, the dataset and reduced-order models are employed in an optimization study aimed at maximizing fuel utilization while adhering to safety and operational constraints. The optimization process leads to an improvement of fuel utilization by approximately 10\%, compared to engineering-judgment-based nominal conditions.

97 - MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Stochastic Reconstruction of Thermal Protection Material Properties from Arc-Jet Experiments

Material response models are used to assess reliability using variances in the bond-line temperature predictions based on uncertainties in trajectory, aerothermal environment, and material properties. A key deficiency in the current approach is that input uncertainties are too often subjective, empirical, or ad-hoc, and are not rigorously linked to the arc-jet test data used to develop the TPS material model. While materials such as PICA are well understood, future missions may require more novel materials such as HEEET where unknown uncertainties have real consequences on the ability to assess reliability. A quantifiable estimate of reliability requires an iterative methodology where the parameters driving the variance in bond-line temperature (for example) are systematically identified. A test campaign to collect data or develop new models can then be identified to reduce those input uncertainties. A Bayesian inference loop defines these connections mathematically, i.e., prior knowledge about uncertainty is updated based on observation. While these concepts are well known (and often applied intuitively in a non-rigorous approach), only recent advances in reduced-order modelling have made them computationally viable methods for engineering. By replacing deterministic inverse methods with stochastic approaches, the hope is new materials proposed for future missions can more rapidly be developed with a greater understanding of the TPS material reliability. Two additional steps for the analysis of arc jet test data are discussed. The first is ability to construct a reduced-order model using material response simulations (Icarus/US3D) of the arc-jet test articles, and the second is the inclusion of this surrogate model in the Bayesian inversion process. Both capabilities will be demonstrated using prior PICA arc-jet test data. The quality of a surrogate model will be investigated and the variances on the calibrated material properties will be compared to our current understanding of the PICA material model.

Material response↗

NASA NTRS1986

Stochastic modeling and control system designs of the NASA/MSFC Ground Facility for large space structures: The maximum entropy/optimal projection approach

In the Control Systems Division of the Systems Dynamics Laboratory of the NASA/MSFC, a Ground Facility (GF), in which the dynamics and control system concepts being considered for Large Space Structures (LSS) applications can be verified, was designed and built. One of the important aspects of the GF is to design an analytical model which will be as close to experimental data as possible so that a feasible control law can be generated. Using Hyland's Maximum Entropy/Optimal Projection Approach, a procedure was developed in which the maximum entropy principle is used for stochastic modeling and the optimal projection technique is used for a reduced-order dynamic compensator design for a high-order plant.

Hsia, Wei-Shen↗

DOE OSTI2024

Using intrusive approaches as a step towards accounting for stochasticity in wind turbine design

Current wind turbine design methods require tens of thousands of time-domain simulations and use different random seeds to account for the stochasticity of the environmental conditions. The account of stochasticity is nonintrusive because the sampling method calls a deterministic model multiple times without changing its underlying equations. In this work, we investigate and demonstrate using simple proof of concepts how intrusive approaches can be used to directly account for stochasticity in the equations representing a mechanical system. Our long term goal is to apply such methodology to the design of wind turbines without requiring an excessive number of simulations. Intrusive methods manipulate stochastic variables directly to provide the probability density functions (PDFs) of the states and outputs at any time as functions of the PDFs of the inputs. We illustrate how different methods can be used with a reduced-order model of a wind turbine with one degree of freedom and for linear and nonlinear models. We discuss how the methods can be extended and what it will take to apply them to a level of fidelity similar to current state-of-the-art wind turbine design tools.

17 WIND ENERGY↗

DOE OSTI2026

Enabling probabilistic learning on manifolds through double diffusion maps

Here, we present a generative learning framework for probabilistic sampling that extends Probabilistic Learning on Manifolds (PLoM), which is designed to generate statistically consistent realizations of a random vector in a finite-dimensional Euclidean space, informed by a (representative) set of observations. In its original form, PLoM constructs a reduced-order probabilistic model by combining three main components: (a) kernel density estimation to approximate the underlying probability measure, (b) Diffusion Maps to characterize the manifold of the data, and (c) a reduced-order Itô Stochastic Differential Equation (ISDE) to sample from the learned distribution. However, its sampling dynamics are posed in the ambient space and the retained number of reduced coordinates is chosen by projection-reconstruction error. In practice, this often (i) requires more coordinates than the data’s intrinsic dimension to achieve stable sampling and (ii) lacks a smooth, basis-independent lifting back to the data domain; moreover, standard Diffusion Maps emphasize harmonic eigenfunctions and can miss non-harmonic latent structure. We address these limitations by decoupling geometry learning from sampling: a first Diffusion Maps pass identifies non-harmonic coordinates on which we formulate a full-order ISDE directly in the latent space, while Double Diffusion Maps captures multiscale geometric features and Geometric Harmonics (GH) learns a smooth lifting map to the ambient variables that is independent of the particular diffusion basis. This hybrid design preserves the system’s dynamical richness with a compact geometric representation and enables principled out-of-sample inference. The effectiveness and robustness of the proposed method are illustrated through two numerical studies: one based on data generated from two-dimensional Hermite polynomial functions and another based on high-fidelity simulations of a detonation wave in a reactive flow.

Double diffusion maps↗

DOE OSTI2025

Uncertainty quantification and sensitivity analysis of a nuclear thermal propulsion reactor startup sequence

The research presented in this article describes progress in applying stochastic methods, uncertainty quantification, parametric studies, and variance-based sensitivity analysis (also known as Sobol sensitivity analysis) to a full-core model of a nuclear thermal propulsion (NTP) system simulated via the radiation transport code Griffin to simulate neutronics. Our goal is to develop a reduced-order (surrogate) model that can be rapidly sampled with perturbations to multiple input parameters. In this NTP system, reactivity and power feedback affect the rotation of control drums (CDs), which is itself controlled by a hybrid proportional-integral-derivative (PID) controller actuated by the power demand and reactivity feedback from the numerical model. This model uses reactor kinetic feedback (mean generation time [Λ] and effective delayed neutron fraction [ β eff ] from a transient Griffin simulation executed via Griffin’s improved quasi-static solver to provide the kinetic parameters) as inputs to functions that control the CD rotation angle. By investigating numerous stochastic approaches, we developed a dual-purpose surrogate model of the NTP system, using polynomial regression in the Multiphysics Object-Oriented Simulation Environment (MOOSE) Stochastic Tools Module (STM). The trained model can be rapidly sampled while simultaneously perturbing various input parameters, such as coefficients on the PID control or temperature (directly affecting the neutron cross section). The surrogate model delivers accurate (within 5%) results at speeds orders of magnitude faster (minutes, not days of computational time) than the base model. Once the surrogate model has been trained, distributions of the uncertain parameters can be changed at will to investigate the effects of perturbing multiple inputs as well as the effects of these inputs on the model output. For example, coefficients used in the PID control system may vary due to some type of physical interference, or uncertainty may exist in the temperature of the neutron cross sections in various regions of the reactor. A distribution can be placed on these parameters, and operational boundaries can be determined. The goal of this work is to support development of an advanced control system for operating CDs in a functioning NTP system. This work is a scoping study of the MOOSE STM.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

NASA NTRS1976

Frequency domain approach for evaluation of stochastic control of elastic spacecraft

An attempt is made to develop a reduced-order filter for an elastic spacecraft. The frequency-domain approach is resorted to both for arriving at an appropriate ROF and for evaluating the resulting stochastic flight controller. The frequency-domain approach employed is contrasted to the time-domain approach previously utilized by the authors. A linearized deterministic dynamical model of a solar electric propulsion spacecraft is analyzed. Flexibility modes were incorporated profitably into the ROF model, and the stochastic controllers exhibit notching of structural resonances reminiscent of classical notch filters. Accurate estimates of modal parameters (damping, natural frequency) are deemed crucial, and use of worst-case values in the ROF design is recommended.

Larson, V.↗

DOE OSTI2023

Near-continuum, hypersonic oxygen flow over a double cone simulated by direct simulation Monte Carlo informed from quantum chemistry

A large-scale, fully resolved direct simulation Monte Carlo (DSMC) computation of a non-equilibrium, reactive flow of pure oxygen over a double cone is presented. Under the simulated near-continuum conditions, the computational demands are shown to be significant because of the wide range of length scales that must be resolved. Therefore, robust grid adaption capabilities and efficient parallelization of the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code that is utilized in this work are essential. The thermochemical and transport collision models were selected for efficiency and simplicity. First-principles data, obtained from the highly accurate direct molecular simulation method, were used to inform the collision models’ parameters. Importantly, because SPARTA implements molecular collision models using collision-specific energies, the resulting macroscopic relaxation rates were evaluated a posteriori via zero-dimensional heat bath simulations. The comparisons of surface properties, namely heat flux and pressure, show very close agreement with previous computational fluid dynamics (CFD) results. Differences with the measurements were found to be similar to the CFD simulations. The unresolved discrepancy with the measurements could be due to inconsistent free stream conditions with the actual experimental data or missing physical phenomena altogether, for example atomic and molecular oxygen electronically excited states, three-dimensional effects, or more complex gas–surface interactions. As shown in this work, the advantages of obtaining a DSMC particle solution for these flows reside in the method's ability to be directly informed from first principles and to seamlessly describe internal energy non-equilibrium for all modes. With the advent of exascale computing and beyond, particle methods will be an increasingly important tool to verify the validity of physical assumptions in reduced-order models via fully resolved, experimental-scale simulations, down to the level of molecular-level distributions.

Mechanics↗

NASA NTRS1985

Application of the Maximum Entropy/optimal Projection Control Design Approach for Large Space Structures

The underlying philosophy and motivation of the optimal projection/maximum entropy (OP/ME) stochastic modelling and reduced order control design method for high order systems with parameter uncertainties are discussed. The OP/ME design equations for reduced-order dynamic compensation including the effect of parameter uncertainties are reviewed and the application of the methodology to several large space structure (LSS) problems of representative complexity is illustrated.

Hyland, D. C.↗

NASA NTRS1987

Maximum Entropy/Optimal Projection (MEOP) control design synthesis: Optimal quantification of the major design tradeoffs

The underlying philosophy and motivation of the optimal projection/maximum entropy (OP/ME) stochastic modeling and reduced control design methodology for high order systems with parameter uncertainties are discussed. The OP/ME design equations for reduced-order dynamic compensation including the effect of parameter uncertainties are reviewed. The application of the methodology to several Large Space Structures (LSS) problems of representative complexity is illustrated.

Hyland, D. C.↗

NASA NTRS1989

Flutter suppression control law synthesis for the Active Flexible Wing model

The Active Flexible Wing Project is a collaborative effort between the NASA Langley Research Center and Rockwell International. The objectives are the validation of methodologies associated with mathematical modeling, flutter suppression control law development and digital implementation of the control system for application to flexible aircraft. A flutter suppression control law synthesis for this project is described. The state-space mathematical model used for the synthesis included ten flexible modes, four control surface modes and rational function approximation of the doublet-lattice unsteady aerodynamics. The design steps involved developing the full-order optimal control laws, reducing the order of the control law, and optimizing the reduced-order control law in both the continuous and the discrete domains to minimize stochastic response. System robustness was improved using singular value constraints. An 8th order robust control law was designed to increase the symmetric flutter dynamic pressure by 100 percent. Preliminary results are provided and experiences gained are discussed.

Mukhopadhyay, Vivek↗

NASA NTRS1989

Autonomous frequency domain identification: Theory and experiment

The analysis, design, and on-orbit tuning of robust controllers require more information about the plant than simply a nominal estimate of the plant transfer function. Information is also required concerning the uncertainty in the nominal estimate, or more generally, the identification of a model set within which the true plant is known to lie. The identification methodology that was developed and experimentally demonstrated makes use of a simple but useful characterization of the model uncertainty based on the output error. This is a characterization of the additive uncertainty in the plant model, which has found considerable use in many robust control analysis and synthesis techniques. The identification process is initiated by a stochastic input u which is applied to the plant p giving rise to the output. Spectral estimation (h = P sub uy/P sub uu) is used as an estimate of p and the model order is estimated using the produce moment matrix (PMM) method. A parametric model unit direction vector p is then determined by curve fitting the spectral estimate to a rational transfer function. The additive uncertainty delta sub m = p - unit direction vector p is then estimated by the cross spectral estimate delta = P sub ue/P sub uu where e = y - unit direction vectory y is the output error, and unit direction vector y = unit direction vector pu is the computed output of the parametric model subjected to the actual input u. The experimental results demonstrate the curve fitting algorithm produces the reduced-order plant model which minimizes the additive uncertainty. The nominal transfer function estimate unit direction vector p and the estimate delta of the additive uncertainty delta sub m are subsequently available to be used for optimization of robust controller performance and stability.

Yam, Yeung↗