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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 1,801 records · Page 100
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DOE OSTI2015

Parameterization of interatomic potential by genetic algorithms: A case study

A framework for Genetic Algorithm based methodology is developed to systematically obtain and optimize parameters for interatomic force field functions for MD simulations by fitting to a reference data base. This methodology is applied to the fitting of ThO{sub 2} (CaF{sub 2} prototype) – a representative of ceramic based potential fuel for nuclear applications. The resulting GA optimized parameterization of ThO{sub 2} is able to capture basic structural, mechanical, thermo-physical properties and also describes defect structures within the permissible range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The latent variable proximal point algorithm for variational problems with inequality constraints

The latent variable proximal point (LVPP) algorithm is a framework for solving infinite-dimensional variational problems with pointwise inequality constraints. The algorithm is a saddle point reformulation of the Bregman proximal point algorithm. At the continuous level, the two formulations are equivalent, but the saddle point formulation is more amenable to discretization because it introduces a structure-preserving transformation between a latent function space and the feasible set. Working in this latent space is much more convenient for enforcing inequality constraints than the feasible set, as discretizations can employ general linear combinations of suitable basis functions, and nonlinear solvers can involve general additive updates. LVPP yields numerical methods with observed mesh-independence for obstacle problems, contact, fracture, plasticity, and others besides; in many cases, for the first time. The framework also extends to more complex constraints, providing means to enforce convexity in the Monge–Ampère equation and handling quasi-variational inequalities, where the underlying constraint depends implicitly on the unknown solution. Here, in this paper, we describe the LVPP algorithm in a general form and apply it to ten problems from across mathematics.

Inequality constraints↗
DOE OSTI2021

Explicit physics-informed neural networks for nonlinear closure: The case of transport in tissues

In upscaling methods, closures for nonlinear problems present a well-known challenge. While a number of theoretical methods have been proposed for handling such closures, nonlinearities still remain a significant obstacle for many problems. In this work, we use a combination of formal upscaling and data-driven machine learning for explicitly closing a nonlinear transport and reaction process in multiscale tissues. The classical effectiveness factor model is used to formulate the macroscale reaction kinetics. We train a multilayer perceptron network using training data generated by direct numerical simulations over microscale examples. Once trained, the network is used in an algorithm for numerically solving the upscaled (coarse-grained) differential equation describing mass transport and reaction in two example tissues. The network is described as being explicit in the sense that the network is trained using macroscale concentrations and gradients of concentration as components of the feature space rather than incorporating them as part of a constraint in the optimization process. Network training and solutions to the macroscale transport equations were computed for two different tissues. The two tissue types (brain and liver) exhibit markedly different geometrical complexity and spatial scale (cell size and sample size). The upscaled solutions for the average concentration are compared with numerical solutions derived from the microscale concentration fields by a posteriori averaging. There are three outcomes of this work of particular note. 1) Our overall approach results in an upscaled nonlinear PDE. The PDE is closed using a neural network, and our approach results in the definition of the classical effectiveness factor for effecting closure. 2) We identify particular source terms for the closure problem that are important for representing the structure of the closure. These source terms involve macroscale concentrations and their gradients. We adopt these source terms to use as explicit features in the learning algorithm. We find the trained networks that include the macroscale source terms generate models that are able to predict the correction factor with increased fidelity over those that do not. 3) We find that the trained network exhibits good generalizability, and it is able to predict the effectiveness factor with high fidelity for realistically-structured tissues despite the significantly different scale and geometrical complexity of the two example tissue types. This latter result emphasizes our purposeful connection between conventional averaging methods with the use of machine learning for closure; this contrasts with some machine learning methods for upscaling where the exact form of the macroscale equation remains unknown.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Efficient algorithms and implementations of entropy-based moment closures for rarefied gases

We present efficient algorithms and implementations of the 35-moment system equipped with the maximum-entropy closure in the context of rarefied gases. While closures based on the principle of entropy maximization have been shown to yield very promising results for moderately rarefied gas flows, the computational cost of these closures is in general much higher than for closure theories with explicit closed-form expressions of the closing fluxes, such as Grad's classical closure. Following a similar approach as Garrett et al. (2015) , we investigate efficient implementations of the computationally expensive numerical quadrature method used for the moment evaluations of the maximum-entropy distribution by exploiting its inherent fine-grained parallelism with the parallelism offered by multi-core processors and graphics cards. We show that using a single graphics card as an accelerator allows speed-ups of two orders of magnitude when compared to a serial CPU implementation. To accelerate the time-to-solution for steady-state problems, we propose a new semi-implicit time discretization scheme. The resulting nonlinear system of equations is solved with a Newton type method in the Lagrange multipliers of the dual optimization problem in order to reduce the computational cost. Additionally, fully explicit time-stepping schemes of first and second order accuracy are presented. We investigate the accuracy and efficiency of the numerical schemes for several numerical test cases, including a steady-state shock-structure problem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Determination of Optimal Operating Schemes for a Multi-Reservoir System Under Environmental Constraints

In strati ed reservoirs, both dam tailwater discharge and thermal plant intake water quality and temperature can be highly dependent on structure depth. A two- dimensional laterally-averaged model allows for better prediction of water quality over time at specfi c depths. Because high- fidelity models are typically too computationally expensive for direct inclusion within optimization algorithms, water quality is incorporated using one dimensional models are simple flow requirements. Water quality predictions can be incorporated within the optimization process through using surrogate modeling methods, in this application artificial neural network (ANN) models. ANNs are flexible machine learning tools for function approximation composed of a structure of neurons assembled within a multi-layer architecture. They are capable of handling large amounts of training data and modeling nonlinear dynamic systems, making ANNs a well-suited method for this application. This report illustrates the development of ANN models to emulate the hydrodynamic and water quality modeling capabilities of the high- fidelity, two-dimensional CE-QUAL-W2 (W2) model, as well as a linked riverine reservoir system optimization process which accounts for energy generation, water balance and hydraulics, and compliance point water quality. A process for hourly hydropower generation planning is demonstrated on a pair of reservoirs linked in series. The two reservoirs are U.S. Army Corps of Engineers projects with hydropower capabilities on the Cumberland River near Nashville, Tennessee, USA.

13 HYDRO ENERGY↗
DOE OSTI2015

Dark matter voids in the SDSS galaxy survey

What do we know about voids in the dark matter distribution given the Sloan Digital Sky Survey (SDSS) and assuming the ΛCDM model? Recent application of the Bayesian inference algorithm BORG to the SDSS Data Release 7 main galaxy sample has generated detailed Eulerian and Lagrangian representations of the large-scale structure as well as the possibility to accurately quantify corresponding uncertainties. Building upon these results, we present constrained catalogs of voids in the Sloan volume, aiming at a physical representation of dark matter underdensities and at the alleviation of the problems due to sparsity and biasing on galaxy void catalogs. To do so, we generate data-constrained reconstructions of the presently observed large-scale structure using a fully non-linear gravitational model. We then find and analyze void candidates using the VIDE toolkit. Our methodology therefore predicts the properties of voids based on fusing prior information from simulations and data constraints. For usual void statistics (number function, ellipticity distribution and radial density profile), all the results obtained are in agreement with dark matter simulations. Our dark matter void candidates probe a deeper void hierarchy than voids directly based on the observed galaxies alone. The use of our catalogs therefore opens the way to high-precision void cosmology at the level of the dark matter field. We will make the void catalogs used in this work available at http://www.cosmicvoids.net.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Constructing diabatic representations using adiabatic and approximate diabatic data – Coping with diabolical singularities

We have recently introduced a diabatization scheme, which simultaneously fits and diabatizes adiabatic ab initio electronic wave functions, Zhu and Yarkony J. Chem. Phys. 140, 024112 (2014). The algorithm uses derivative couplings in the defining equations for the diabatic Hamiltonian, H{sup d}, and fits all its matrix elements simultaneously to adiabatic state data. This procedure ultimately provides an accurate, quantifiably diabatic, representation of the adiabatic electronic structure data. However, optimizing the large number of nonlinear parameters in the basis functions and adjusting the number and kind of basis functions from which the fit is built, which provide the essential flexibility, has proved challenging. In this work, we introduce a procedure that combines adiabatic state and diabatic state data to efficiently optimize the nonlinear parameters and basis function expansion. Further, we consider using direct properties based diabatizations to initialize the fitting procedure. To address this issue, we introduce a systematic method for eliminating the debilitating (diabolical) singularities in the defining equations of properties based diabatizations. We exploit the observation that if approximate diabatic data are available, the commonly used approach of fitting each matrix element of H{sup d} individually provides a starting point (seed) from which convergence of the full H{sup d} construction algorithm is rapid. The optimization of nonlinear parameters and basis functions and the elimination of debilitating singularities are, respectively, illustrated using the 1,2,3,4{sup 1}A states of phenol and the 1,2{sup 1}A states of NH{sub 3}, states which are coupled by conical intersections.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Structure and migration of heavily irradiated grain boundaries and dislocations in Ni in the athermal limit

The microstructural evolution at and near preexisting grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for atomistic modeling of high-dose irradiation in bulk materials to probe the athermal limit of saturation of GB and dislocation core regions under irradiation in fcc Ni. We find that, upon continuously subjecting a single dislocation or GB to Frenkel pair creation in the athermal limit, a local steady-state disordered defect structure is reached with excess properties that fluctuate around constant values. Case studies are given for a straight screw dislocation which elongates into a helix under irradiation and several types of low- and high-angle GBs, which exhibit coupled responses such as absorption of extrinsic dislocations, roughening, and migration. A positive correlation is found between the initial GB energy and the local steady-state GB energy under irradiation across a wide variety of GB types. Metastable GB structures with similar density in the defect core region but different initial configurations are found to converge to the same limiting structure under CRA. The mechanical responses of pristine and irradiated dislocations and GB structures are compared under an applied shear stress. Irradiated screw and edge dislocations are found to exhibit a hardening response, migrating at larger flow stresses than their pristine counterparts. Mobile GBs are found to exhibit softening or hardening responses depending on GB character. Although some GBs recover their initial pristine structures upon migration outside of the radiation zone, many GBs sustain different flow stresses corresponding to altered mobile core structures.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Sci—Thur PM: Planning and Delivery — 06: Real-Time Interactive Treatment Planning

Purpose: To describe and evaluate a novel system for generalized Real-Time Interactive Planning (RTIP) applied to head and neck (H and N) VMAT. Methods: The clinician interactively manipulates dose distributions using DVHs, isodoses, or rate of dose fall-off, which may be subjected to user-defined constraints. Dose is calculated using a fast Achievable Dose Estimate (ADE) algorithm, which simulates the limits of what can be achieved during treatment. After each manipulation contributing fluence elements are modified and the dose distribution updates in effectively real-time. For H and N VMAT planning, structure sets for 11 patients were imported into RTIP. Each dose distribution was interactively modified to minimize OAR dose while constraining target DVHs. The resulting RTIP DVHs were transferred to the Eclipse™ VMAT optimizer, and conventional VMAT optimization was performed. Results: Dose calculation and update times for the ADE algorithm ranged from 2.4 to 22.6 milliseconds, thus facilitating effectively real-time manipulation of dose distributions. For each of the 11 H and N VMAT cases, the RTIP process took ∼2–10 minutes. All RTIP plans exhibited acceptable PTV coverage, mean dose, and max dose. 10 of 11 RTIP plans achieved substantially improved sparing of one or more OARs without compromising dose to targets or other OARs. Importantly, 10 of the 11 RTIP plans required only one or two post-RTIP optimizations. Conclusions: RTIP is a novel system for manipulating and updating achievable dose distributions in real-time. H and N VMAT plans generated using RTIP demonstrate improved OAR sparing and planning efficiency. Disclosures: One author has a commercial interest in the presented materials.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

A sparse matrix–vector multiplication based algorithm for accurate density matrix computations on systems of millions of atoms

Here we present an efficient sparse matrix–vector (SpMV) based method to compute the density matrix P from a given Hamiltonian in electronic structure computations. Our method is a hybrid approach based on Chebyshev–Jackson approximation theory and matrix purification methods like the second order spectral projection purification (SP2). Recent methods to compute the density matrix scale as O(N) in the number of floating point operations but are accompanied by large memory and communication overhead, and they are based on iterative use of the sparse matrix–matrix multiplication kernel (SpGEMM), which is known to be computationally irregular. In addition to irregularity in the sparse Hamiltonian H, the nonzero structure of intermediate estimates of P depends on products of H and evolves over the course of computation. On the other hand, an expansion of the density matrix P in terms of Chebyshev polynomials is straightforward and SpMV based; however, the resulting density matrix may not satisfy the required constraints exactly. In this paper, we analyze the strengths and weaknesses of the Chebyshev–Jackson polynomials and the second order spectral projection purification (SP2) method, and propose to combine them so that the accurate density matrix can be computed using the SpMV computational kernel only, and without having to store the density matrix P. Our method accomplishes these objectives by using the Chebyshev polynomial estimate as the initial guess for SP2, which is followed by using sparse matrix–vector multiplications (SpMVs) to replicate the behavior of the SP2 algorithm for purification. We demonstrate the method on a tight-binding model system of an oxide material containing more than 3 million atoms. In addition, we also present the predicted behavior of our method when applied to near-metallic Hamiltonians with a wide energy spectrum.

42 ENGINEERING↗
DOE OSTI2023

Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients

Abstract MF-LOGP, a new method for determining a single component octanol–water partition coefficients ( $$LogP$$ LogP ) is presented which uses molecular formula as the only input. Octanol–water partition coefficients are useful in many applications, ranging from environmental fate and drug delivery. Currently, partition coefficients are either experimentally measured or predicted as a function of structural fragments, topological descriptors, or thermodynamic properties known or calculated from precise molecular structures. The MF-LOGP method presented here differs from classical methods as it does not require any structural information and uses molecular formula as the sole model input. MF-LOGP is therefore useful for situations in which the structure is unknown or where the use of a low dimensional, easily automatable, and computationally inexpensive calculations is required. MF-LOGP is a random forest algorithm that is trained and tested on 15,377 data points, using 10 features derived from the molecular formula to make $$LogP$$ LogP predictions. Using an independent validation set of 2713 data points, MF-LOGP was found to have an average $$RMSE$$ RMSE = 0.77 ± 0.007, $$MAE$$ MAE = 0.52 ± 0.003, and $${R}^{2}$$ R 2 = 0.83 ± 0.003. This performance fell within the spectrum of performances reported in the published literature for conventional higher dimensional models ( $$RMSE$$ RMSE = 0.42–1.54, $$MAE$$ MAE = 0.09–1.07, and $${R}^{2}$$ R 2 = 0.32–0.95). Compared with existing models, MF-LOGP requires a maximum of ten features and no structural information, thereby providing a practical and yet predictive tool. The development of MF-LOGP provides the groundwork for development of more physical prediction models leveraging big data analytical methods or complex multicomponent mixtures. Graphical Abstract

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Concerted cycloaddition reactions: a study using the parabolic model and quantum chemical modeling

Concerted cycloaddition reactions were studied by the method of intersecting parabolas (M3IP) and quantum chemical calculations. Experimental data were processed within the framework of the M3IP method and an algorithm for calculating the activation energies (E) and rate constants (k) for reactions from the enthalpies of reactions was developed. The parameters E and k for twelve cycloaddition reactions not studied previously were calculated. Factors affecting the activation energies were established and evaluated; these include the enthalpy of reaction, substituents, and the molecular structure of reactants. Quantum chemical modeling and topological analysis of transition states (TS) of six concerted cycloaddition reactions were performed. Depending on structure of the starting olefins, the TS of reactions can have either a symmetric or asymmetric geometry. This influences their electronic structures, the energies of chemical bonds, and the activation energies of reactions. A comparison of the activation energy values obtained from the M3IP and DFT(B3lyp/6-311++G** ) calculations revealed good agreement between them.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Bayesian analysis of the dynamic cosmic web in the SDSS galaxy survey

Recent application of the Bayesian algorithm \textsc(borg) to the Sloan Digital Sky Survey (SDSS) main sample galaxies resulted in the physical inference of the formation history of the observed large-scale structure from its origin to the present epoch. In this work, we use these inferences as inputs for a detailed probabilistic cosmic web-type analysis. To do so, we generate a large set of data-constrained realizations of the large-scale structure using a fast, fully non-linear gravitational model. We then perform a dynamic classification of the cosmic web into four distinct components (voids, sheets, filaments, and clusters) on the basis of the tidal field. Our inference framework automatically and self-consistently propagates typical observational uncertainties to web-type classification. As a result, this study produces accurate cosmographic classification of large-scale structure elements in the SDSS volume. By also providing the history of these structure maps, the approach allows an analysis of the origin and growth of the early traces of the cosmic web present in the initial density field and of the evolution of global quantities such as the volume and mass filling fractions of different structures. For the problem of web-type classification, the results described in this work constitute the first connection between theory and observations at non-linear scales including a physical model of structure formation and the demonstrated capability of uncertainty quantification. A connection between cosmology and information theory using real data also naturally emerges from our probabilistic approach. Our results constitute quantitative chrono-cosmography of the complex web-like patterns underlying the observed galaxy distribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Full waveform inversion for time-distance helioseismology

Inferring interior properties of the Sun from photospheric measurements of the seismic wavefield constitutes the helioseismic inverse problem. Deviations in seismic measurements (such as wave travel times) from their fiducial values estimated for a given model of the solar interior imply that the model is inaccurate. Contemporary inversions in local helioseismology assume that properties of the solar interior are linearly related to measured travel-time deviations. It is widely known, however, that this assumption is invalid for sunspots and active regions and is likely for supergranular flows. Here, we introduce nonlinear optimization, executed iteratively, as a means of inverting for the subsurface structure of large-amplitude perturbations. Defining the penalty functional as the L {sub 2} norm of wave travel-time deviations, we compute the total misfit gradient of this functional with respect to the relevant model parameters at each iteration around the corresponding model. The model is successively improved using either steepest descent, conjugate gradient, or the quasi-Newton limited-memory Broyden-Fletcher-Goldfarb-Shanno algorithm. Performing nonlinear iterations requires privileging pixels (such as those in the near field of the scatterer), a practice that is not compliant with the standard assumption of translational invariance. Measurements for these inversions, although similar in principle to those used in time-distance helioseismology, require some retooling. For the sake of simplicity in illustrating the method, we consider a two-dimensional inverse problem with only a sound-speed perturbation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Optimal design at inner core of the shaped pyramidal truss structure

Sandwich material is a type of composite material with lightweight, high strength, good dynamic properties and high bending stiffness-to-weight ratio. This can be found well such structures in the nature (for example, internal structure of bones, plants, etc.). New trend which prefers eco-friendly products and energy efficiency is emerging in industries recently. Demand for materials with high strength and light weight is also increasing. In line with these trends, researches about manufacturing methods of sandwich material have been actively conducted. In this study, a sandwich structure named as “Shaped Pyramidal Truss Structure” is proposed to improve mechanical strength and to apply a manufacturing process suitable for massive production. The new sandwich structure was designed to enhance compressive strength by changing the cross-sectional shape at the central portion of the core. As the next step, optimization of the shape was required. Optimization technique used here was the SZGA(Successive Zooming Genetic Algorithm), which is one of GA(Genetic Algorithm) methods gradually reducing the area of design variable. The objective function was defined as moment of inertia of the cross-sectional shape of the strut. The control points of cubic Bezier curve, which was assumed to be the shape of the cross section, were used as design variables. By using FEM simulation, it was found that the structure exhibited superior mechanical properties compared to the simple design of the prior art.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Resonant tunneling assisted propagation and amplification of plasmons in high electron mobility transistors

A rigorous theoretical and computational model is developed for the plasma-wave propagation in high electron mobility transistor structures with electron injection from a resonant tunneling diode at the gate. We discuss the conditions in which low-loss and sustainable plasmon modes can be supported in such structures. The developed analytical model is used to derive the dispersion relation for these plasmon-modes. A non-linear full-wave-hydrodynamic numerical solver is also developed using a finite difference time domain algorithm. The developed analytical solutions are validated via the numerical solution. We also verify previous observations that were based on a simplified transmission line model. It is shown that at high levels of negative differential conductance, plasmon amplification is indeed possible. The proposed rigorous models can enable accurate design and optimization of practical resonant tunnel diode-based plasma-wave devices for terahertz sources, mixers, and detectors, by allowing a precise representation of their coupling when integrated with other electromagnetic structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Average-atom model with Siegert states

In plasmas, electronic states can be well-localized bound states or itinerant free states, or something in between. In self-consistent treatments of plasma electronic structure such as the average-atom model, all states must be accurately resolved in order to achieve a converged numerical solution. Furthermore, this is a challenging numerical and algorithmic problem in large part due to the continuum of free states which is relatively expensive and difficult to resolve accurately. Siegert states are an appealing alternative. They form a complete eigenbasis with a purely discrete spectrum while still being equivalent to a representation in terms of the usual bound states and free states. However, many of their properties are unintuitive, and it is not obvious that they are suitable for self-consistent plasma electronic structure calculations. Here it is demonstrated that Siegert states can be used to accurately solve an average-atom model and offer advantages over the traditional finite-difference approach, including a concrete physical picture of pressure ionization and continuum resonances.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.

97 MATHEMATICS AND COMPUTING↗

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