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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Atmospheric PSF Interpolation for Weak Lensing in Short Exposure Imaging Data

A main science goal for the Large Synoptic Survey Telescope (LSST) is to measure the cosmic shear signal from weak lensing to extreme accuracy. One difficulty, however, is that with the short exposure time ({approx_equal}15 seconds) proposed, the spatial variation of the Point Spread Function (PSF) shapes may be dominated by the atmosphere, in addition to optics errors. While optics errors mainly cause the PSF to vary on angular scales similar or larger than a single CCD sensor, the atmosphere generates stochastic structures on a wide range of angular scales. It thus becomes a challenge to infer the multi-scale, complex atmospheric PSF patterns by interpolating the sparsely sampled stars in the field. In this paper we present a new method, psfent, for interpolating the PSF shape parameters, based on reconstructing underlying shape parameter maps with a multi-scale maximum entropy algorithm. We demonstrate, using images from the LSST Photon Simulator, the performance of our approach relative to a 5th-order polynomial fit (representing the current standard) and a simple boxcar smoothing technique. Quantitatively, psfent predicts more accurate PSF models in all scenarios and the residual PSF errors are spatially less correlated. This improvement in PSF interpolation leads to a factor of 3.5 lower systematic errors in the shear power spectrum on scales smaller than {approx} 13, compared to polynomial fitting. We estimate that with psfent and for stellar densities greater than {approx_equal}1/arcmin{sup 2}, the spurious shear correlation from PSF interpolation, after combining a complete 10-year dataset from LSST, is lower than the corresponding statistical uncertainties on the cosmic shear power spectrum, even under a conservative scenario.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Posterior predictive modeling using multi-scale stochastic inverse parameter estimates.

Multi-scale binary permeability field estimation from static and dynamic data is completed using Markov Chain Monte Carlo (MCMC) sampling. The binary permeability field is defined as high permeability inclusions within a lower permeability matrix. Static data are obtained as measurements of permeability with support consistent to the coarse scale discretization. Dynamic data are advective travel times along streamlines calculated through a fine-scale field and averaged for each observation point at the coarse scale. Parameters estimated at the coarse scale (30 x 20 grid) are the spatially varying proportion of the high permeability phase and the inclusion length and aspect ratio of the high permeability inclusions. From the non-parametric, posterior distributions estimated for these parameters, a recently developed sub-grid algorithm is employed to create an ensemble of realizations representing the fine-scale (3000 x 2000), binary permeability field. Each fine-scale ensemble member is instantiated by convolution of an uncorrelated multiGaussian random field with a Gaussian kernel defined by the estimated inclusion length and aspect ratio. Since the multiGaussian random field is itself a realization of a stochastic process, the procedure for generating fine-scale binary permeability field realizations is also stochastic. Two different methods are hypothesized to perform posterior predictive tests. Different mechanisms for combining multi Gaussian random fields with kernels defined from the MCMC sampling are examined. Posterior predictive accuracy of the estimated parameters is assessed against a simulated ground truth for predictions at both the coarse scale (effective permeabilities) and at the fine scale (advective travel time distributions). The two techniques for conducting posterior predictive tests are compared by their ability to recover the static and dynamic data. The skill of the inference and the method for generating fine-scale binary permeability fields are evaluated through flow calculations on the resulting fields using fine-scale realizations and comparing them against results obtained with the ground truth fine-scale and coarse-scale permeability fields.

58 GEOSCIENCES↗
DOE OSTI2015

Parameter estimation by implicit sampling

© 2015 Mathematical Sciences Publishers. Implicit sampling is a weighted sampling method that is used in data assimilation to sequentially update state estimates of a stochastic model based on noisy and incomplete data. Here we apply implicit sampling to sample the posterior probability density of parameter estimation problems. The posterior probability combines prior information about the parameter with information from a numerical model, e.g., a partial differential equation (PDE), and noisy data. The result of our computations are parameters that lead to simulations that are compatible with the data. We demonstrate the usefulness of our implicit sampling algorithm with an example from subsurface flow. For an efficient implementation, we make use of multiple grids, BFGS optimization coupled to adjoint equations, and Karhunen-Loève expansions for dimensional reduction. Several difficulties of Markov chain Monte Carlo methods, e.g., estimation of burn-in times or correlations among the samples, are avoided because the implicit samples are independent.

Morzfeld, Matthias↗
DOE OSTI2014

A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson–Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson–Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals of the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Stochastic Simulation of Complex Fluid Flows (Progress Report for period 07/01/2016 - 06/30/2018)

At a microscopic scale, fluids are composed of molecules whose positions and velocities are random. This gives rise to thermal fluctuations that span the whole range of scales from the microscopic through the mesoscopic, and even the macroscopic. The inclusion of thermal fluctuations is crucial in multi-scale models, which are an important theme in the research program of the DOE Office of Science, and in particular the ASCR Applied Mathematics program's priority focus area on modeling of complex systems involving processes that span vastly different time and/or length scales. In this five-year Early Career project, the PI Aleksandar Donev and collaborators developed computational algorithms for modeling complex fluid mixtures at small scales using a formulation based on fluctuating hydrodynamics. Novel computational methods were developed to model complex fluids with increasing physical complexity, starting from binary miscible and immiscible mixtures, going through multispecies non-reactive and reactive mixtures, and culminating with reactive electrolytes mixtures of neutral molecules and ions. In close collaboration with the group of John Bell at Lawrence Berkeley National Laboratory, the methods were implemented in a scalable computational framework suitable for modern parallel supercomputers, and made publicly available on github. A number of physical examples in which giant nonequilibrium fluctuations are improtant were studied, with a special focus on instabilities at a liquid-liquid interface driven by gravity, diffusion, reactions, and/or electric fields. The methods and codes developed in this project are expected to enable other novel applications in the DOE Basic Energy Sciences program, and engineering sciences more broadly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Enabling site-specific well leakage risk estimation during geologic carbon sequestration using a modular deep-learning-based wellbore leakage model

Geologic carbon sequestration (GCS) is a promising technology for mitigating net carbon emissions and growing climate concern by storing CO 2 in reservoirs. Oil and gas brownfields are an attractive option for CO 2 storage, but these sites have many historical wellbores from petroleum production and can be a potential leakage pathway for CO 2 or formation brine. Therefore, risk management of GCS operations requires an assessment of potential well leakage. Due to the high uncertainty of the system, stochastic approaches are ideal for quantifying the range of risk behaviors, but they must be computationally efficient in the face of complex physics. Here, we develop a new physics-centric deep learning wellbore model to predict the leakage of CO 2 and brine through leaky wellbores. Multi-physics numerical simulations were used to generate data sets, and physics-informed features were introduced. Neural networks were optimized with an automated searching algorithm. Feature analysis quantifies the impact of each feature on model prediction and confirms the role of physics-inspired parameters. The model shows high predictive performance across a wide range of geologic and injection conditions and well attributes. In conclusion, a case study illustrates how the model is applied to assess well leakage in GCS operations.

58 GEOSCIENCES↗
DOE OSTI2022

FORCE-DISPATCHES Integration - Initial Demonstration

Integrated energy systems (IES) combine, in mutually beneficial ways, power from variable renewable energy sources and nuclear power plants (NPP) to improve economic viability under uncertain market and weather conditions. The open-source Framework for Optimization of Resources and Economics (FORCE) tool suite, developed at Idaho National Laboratory (INL), has enabled comprehensive modeling and simulation of IES. The capabilities within FORCE include grid portfolio optimization through the Holistic Energy Resource Optimization Network (HERON) and the transient process model analysis library HYBRID, among others. Continuous efforts and investments from the IES programs have been made to expand and improve the versatility of the FORCE toolset in fiscal year 2022. Code-coupling and cross-tool communication have been important methods for improving this versatility. This report focuses on an additional workflow in the HERON tool for capacity and dispatch stochastic optimization through integration with the external tool Design Integration and Synthesis Platform to Advance Tightly Coupled Hybrid Energy Systems (DISPATCHES). DISPATCHES was primarily developed by the National Energy Technology Laboratory, in collaboration with other national laboratories, which included INL, universities, and industry partners. It is coupled to a library of algebraic models for specific plant components, and to a framework for stochastic optimization different from that provided in the current Risk Analysis Virtual Environment (RAVEN)-running-RAVEN algorithm in HERON. HERON currently conducts stochastic optimization via an outer-inner loop: it optimizes over variable capacity on the outer loop, and at each step within the capacity parameter space, conducts an inner optimization over scenarios (of market signals, demand, and/or weather patterns) and hourly dispatch throughout a user-specified number of years. On the other hand, DISPATCHES conducts stochastic optimization via an “all-at-once” strategy in which capacity variables are optimized at the same level as dispatch variables, as all scenarios are considered at once. The latter method works especially well for projects of limited size and project length, as the necessary computational power and memory increases with the number of variables and scenarios. The new capability to use the DISPATCHES workflow in HERON enhances standalone simulations by leveraging FORCE tools—namely, the economic metrics from the Tool for Economic Analysis (TEAL) and reduced-order model (ROM) sampling from RAVEN. The initial demonstration of the DISPATCHES workflow simulates an existing nuclear-case flowsheet within the DISPATCHES repository—this models a NPP with a secondary revenue stream for hydrogen production. Electrical output from the plant is converted to hydrogen via a proton-exchange membrane (PEM) electrolyzer, hydrogen tanks are used for storage, and an additional turbine is added for hydrogen combustion. Continued work regarding this FORCE-DISPATCHES integration will include automatic generation of DISPATCHES models from HERON inputs, offering analysts the option of using either the RAVEN-runsRAVEN or DISPATCHES workflow to solve technoeconomic optimization problems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Grain boundary structure search by using an evolutionary algorithm with effective mutation methods

Grain boundaries (GBs) accommodate the misorientation between adjacent grains in a polycrystalline material. GBs are geometrically described by the macroscopic and microscopic degrees of freedom. Besides, at the atomistic level, GBs exhibit complicated behaviors under varying thermodynamic conditions. The complexity of atomistic GB structures demands stochastic searching for possible states. The effectiveness of stochastic search methods relies on techniques to recreate and select atomistic structures. In this work, we developed a new mutation operator that can induce direct and collective atomistic structure changes to boost the search efficiency of exploring GB structures with evolutionary algorithms (EA). We implemented the mutation methods along with innovative selection, crossover, boundary condition preprocessing methods to form an EA-based package to explore GB structures in grand canonical ensembles with atomistic simulations. We used this package to study the [001] symmetric tilt grain boundaries (STGBs) in FCC copper (Cu), the [110] STGBs in BCC tungsten (W), and the $[1\bar{2}10]$ STGBs in HCP magnesium (Mg). The results show that our design and implementation based on new mutation procedures, selection, and boundary conditions provide a high-quality search of atomistic GB structures in the grand canonical ensemble for different crystal lattices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Quantum algorithms for Gibbs sampling and hitting-time estimation

In this paper, we present quantum algorithms for solving two problems regarding stochastic processes. The first algorithm prepares the thermal Gibbs state of a quantum system and runs in time almost linear in √Nβ/Ζ and polynomial in log(1/ϵ), where N is the Hilbert space dimension, β is the inverse temperature, Ζ is the partition function, and ϵ is the desired precision of the output state. Our quantum algorithm exponentially improves the dependence on 1/ϵ and quadratically improves the dependence on β of known quantum algorithms for this problem. The second algorithm estimates the hitting time of a Markov chain. For a sparse stochastic matrix Ρ, it runs in time almost linear in 1/(ϵΔ 3/2 ), where ϵ is the absolute precision in the estimation and Δ is a parameter determined by Ρ, and whose inverse is an upper bound of the hitting time. Our quantum algorithm quadratically improves the dependence on 1/ϵ and 1/Δ of the analog classical algorithm for hitting-time estimation. Finally, both algorithms use tools recently developed in the context of Hamiltonian simulation, spectral gap amplification, and solving linear systems of equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dynamic scaling of order parameter fluctuations in model B

Brookhaven National Laboratory has performed a dedicated set of experiments, called the Beam Energy Scan (BES), with the goal of location a possible critical point in the phase diagram of nuclear matter, This point is analogous to the endpoint of the liquid-gas phase transition in water, where the liquid phase corresponds to a phase of hadrons, and the gas phase to a plasma of quarks and gluons. In order to describe the data generated by these experiments we have studied numerical simulations of the stochastic diffusion equation with a conserved charge. Here, we focus on the dynamics in the vicinity of a critical point in the Ising universality class. The model we consider is expected to describe the critical dynamics near a possible QCD critical point if the coupling of the order parameter to the momentum density of the fluid can be neglected. The simulations are performed on a spatial lattice, and the time evolution is performed using a Metropolis algorithm. We determine the dynamical critical exponent z ≃ 3.972(2), which agrees with predictions of the epsilon expansion. We also study non-equilibrium sweeps of the reduced temperature and observe approximate Kibble-Zurek scaling.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Controlled Nonlinear Stochastic Delay Equations: Part II: Approximations and Pipe-Flow Representations

This is the second part of a work dealing with key issues that have not been addressed in the modeling and numerical optimization of nonlinear stochastic delay systems. We consider new classes of models, such as those with nonlinear functions of several controls (such as products), each with is own delay, controlled random Poisson measure driving terms, admissions control with delayed retrials, and others. Part I was concerned with issues concerning the class of admissible controls and their approximations, since the classical definitions are inadequate for our models. This part is concerned with transportation equation representations and their approximations. Such representations of nonlinear stochastic delay models have been crucial in the development of numerical algorithms with much reduced memory and computational requirements. The representations for the new models are not obvious and are developed. They also provide a template for the adaptation of the Markov chain approximation numerical methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Thermal transport properties of MoS 2 and MoSe 2 monolayers

Isolation of single to few layer transition metal dichalgogenides open alternate venues in application of 2 dimensional materials to nanoelectronics. Either for general overheating issues or specific application in thermoelectric devices, the characterization of the thermal transport in these new low dimensional materials is needed for their efficient implementation. In this study, lattice thermal conductivities of single layer MoS 2 and MoSe 2 are evaluated using classical molecular dynamics method. The interactions between atoms are defined by Stillinger-Weber type empirical potentials that are developed to represent structural, mechanical, and vibrational properties of the given materials. In parameterization of the potentials, a stochastic optimization algorithm, namely particle swarm optimization is utilized. The final parameter sets produce quite consistent results with DFT in terms of lattice parameters, bond distances, elastic constants and vibrational properties of both single layer MoS 2 and MoSe 2 . The predicted thermal properties of both materials are in very good agreement with earlier first principles calculations. The discrepancies between calculations and experimental measurements are most likely to be caused by pristine nature of the structures in our simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Benchmarking Optimizers for Qumode State Preparation with Variational Quantum Algorithms

Quantum state preparation involves preparing a target state from an initial system, a process integral to applications such as quantum machine learning and solving systems of linear equations. Recently, there has been a growing interest in qumodes due to advancements in the field and their potential applications. However there is a notable gap in the literature specifically addressing this area. This paper aims to bridge this gap by providing performance benchmarks of various optimizers used in state preparation with Variational Quantum Algorithms. We conducted extensive testing across multiple scenarios, including different target states, both ideal and sampling simulations, and varying numbers of basis gate layers. Our evaluations offer insights into the complexity of learning each type of target state and demonstrate that some optimizers perform better than others in this context. Notably, the Powell optimizer was found to be exceptionally robust against sampling errors, making it a preferred choice in scenarios prone to such inaccuracies. Additionally, the Simultaneous Perturbation Stochastic Approximation optimizer was distinguished for its efficiency and ability to handle increased parameter dimensionality effectively.

Kan, Shuwen [Fordham University]↗
DOE OSTI2019

An Online Plug-and-Play Algorithm for Regularized Image Reconstruction

Plug-and-play priors (PnP) is a powerful framework for regularizing imaging inverse problems by using advanced denoisers within an iterative algorithm. Recent experimental evidence suggests that PnP algorithms achieve state-of-the-art performance in a range of imaging applications. Here, we introduce a new online PnP algorithm based on the proximal gradient method (PGM). The proposed algorithm uses only a subset of measurements at every iteration, which makes it scalable to very large datasets. We present a new theoretical convergence analysis, for both batch and online variants of PnP-PGM, for denoisers that do not necessarily correspond to proximal operators. We also present simulations illustrating the applicability of the algorithm to image reconstruction in diffraction tomography. Finally, the results in this paper have the potential to expand the applicability of the PnP framework to very large datasets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

ADP-Based Home Energy Management System: A Case Study Using Dynamo: Preprint

This paper explores Home Energy Management System (HEMS) algorithms to minimize household cost while maintaining comfort when faced with uncertain weather, and demand. Specifically, we consider a HEMS that optimizes forward looking schedules for a home's heating, ventilation, and air conditioning (HVAC); water heater (WH); and electric vehicle (EV) charging while considering uncertainty in outside temperature, hot water usage, and non-controllable load (NCL). We adopt a Dynamic Programming (DP) formulation and utilize the Dynamic programming for Adaptive Modeling and Optimization (DYNAMO) toolkit to implement DP and approximate dynamic programming (ADP) algorithms. Simulation results under a single tariff plan compare the quality of the solution generated by ADP to that of DP, and show significant improvement in computation time while maintaining acceptable solution accuracy.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2013

Light Water Reactor Sustainability Program Support and Modeling for the Boiling Water Reactor Station Black Out Case Study Using RELAP and RAVEN

The existing fleet of nuclear power plants is in the process of extending its lifetime and increasing the power generated. In order to evaluate the impact of these two factors on the safety of the plant, the Risk Informed Safety Margin Characterization (RISMC) project aims to provide insight to decision makers through a series of simulations of the plant dynamics for different initial conditions (e.g., probabilistic analysis and uncertainty quantification). This report focuses, in particular, on the impact of power uprate on the safety of a boiled water reactor system. The case study considered is a loss of off-site power followed by the loss of diesel generators, i.e., a station black out (SBO) event. Analysis is performed by using a thermo-hydraulic code, i.e. RELAP-5, and a stochastic analysis tool currently under development at INL, i.e. RAVEN. Starting from the event tree models contained in SAPHIRE, we built the input file for RELAP-5 that models in great detail system dynamics under SBO conditions. We also interfaced RAVEN with RELAP-5 so that it would be possible to run multiple RELAP-5 simulation runs by changing specific keywords of the input file. We both employed classical statistical tools, i.e. Monte-Carlo, and more advanced machine learning based algorithms to perform uncertainty quantification in order to quantify changes in system performance and limitations as a consequence of power uprate. We also employed advanced data analysis and visualization tools that helped us to correlate simulation outcome such as maximum core temperature with a set of input uncertain parameters. Results obtained gave a detailed overview of the issues associated to power uprate for a SBO accident scenario. We were able to quantify how timing of safety related events were impacted by a higher reactor core power. Such insights can provide useful material to the decision makers to perform risk-infomed safety margins management.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Self-learning Monte Carlo method

Monte Carlo simulation is an unbiased numerical tool for studying classical and quantum many-body systems. One of its bottlenecks is the lack of a general and efficient update algorithm for large size systems close to the phase transition, for which local updates perform badly. In this Rapid Communication, we propose a general-purpose Monte Carlo method, dubbed self-learning Monte Carlo (SLMC), in which an efficient update algorithm is first learned from the training data generated in trial simulations and then used to speed up the actual simulation. Lastly, we demonstrate the efficiency of SLMC in a spin model at the phase transition point, achieving a 10–20 times speedup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Gaussian wave packet transform based numerical scheme for the semi-classical Schrödinger equation with random inputs

In this work, we study the semi-classical limit of the Schrödinger equation with random inputs, and show that the semi-classical Schrödinger equation produces O(ε) oscillations in the random variable space. With the Gaussian wave packet transform, the original Schrödinger equation is mapped to an ordinary differential equation (ODE) system for the wave packet parameters coupled with a partial differential equation (PDE) for the quantity w in rescaled variables. Further, we show that the w equation does not produce ε dependent oscillations, and thus it is more amenable for numerical simulations. We propose multi-level sampling strategy in implementing the Gaussian wave packet transform, where in the most costly part, i.e. simulating the w equation, it is sufficient to use ε independent samples. We also provide extensive numerical tests as well as meaningful numerical experiments to justify the properties of the numerical algorithm, and hopefully shed light on possible future directions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗