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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 469 records · Page 26

Stochastic Models for an Optimal Blending of Biomass under Cost, Quality and Uncertainty Considerations

Blending biomass materials of different physical or chemical properties provides an opportunity to passively adjust the quality of the feedstock to meet the specifications of the conversion platform. We propose a model which identifies the right mix of biomass to optimize the performance of the Thermochemical conversion process at the minimum cost. This is a chance-constraint programming (CCP) model which takes into account the stochastic nature of biomass availability and quality. The proposed CCP model takes as inputs the physical and chemical properties, and biomass availability. We use the sample average approximation (SAA) method to solve the problem. We develop a case study for South Carolina by using data provided by the Billion Ton Study. We conduct extensive numerical analysis to evaluate the quality of the solutions obtained.

09 BIOMASS FUELS↗

DeepCMB: Lensing Reconstruction of the CMB with Deep Neural Networks

Next-generation cosmic microwave background (CMB) experiments will have lower noise and therefore increased sensitivity, enabling improved constraints on fundamental physics parameters such as the sum of neutrino masses and the tensor-to-scalar ratio r. Achieving competitive constraints on these parameters requires high signal-to-noise extraction of the projected gravitational potential from the CMB maps. Standard methods for reconstructing the lensing potential employ the quadratic estimator (QE). However, the QE performs suboptimally at the low noise levels expected in upcoming experiments. Other methods, like maximum likelihood estimators (MLE), are under active development. In this work, we demonstrate reconstruction of the CMB lensing potential with deep convolutional neural networks (CNN) - ie, a ResUNet. The network is trained and tested on simulated data, and otherwise has no physical parametrization related to the physical processes of the CMB and gravitati onal lensing. We show that, over a wide range of angular scales, ResUNets recover the input gravitational potential with a higher signal-to-noise ratio than the QE method, reaching levels comparable to analytic approximations of MLE methods. We demonstrate that the network outputs quantifiably different lensing maps when given input CMB maps generated with different cosmologies. We also show we can use the reconstructed lensing map for cosmological parameter estimation. This application of CNN provides a few innovations at the intersection of cosmology and machine learning. First, while training and regressing on images, we predict a continuous-variable field rather than discrete classes. Second, we are able to establish uncertainty measures for the network output that are analogous to standard methods. We expect this approach to excel in capturing hard-to-model non-Gaussian astrophysical foreground and noise contributions.

79 ASTRONOMY AND ASTROPHYSICS↗

MFIX-Exa: Performance prediction of multiphase energy conversion devices

MFIX-Exa targets the high-fidelity CFD-DEM model in which particles are unresolved by the fluid grid (typically using a fluid mesh approximately twice the particle diameter) but discrete particle dynamics including collisions are resolved with a simple linear-spring dashpot model. The fluid field is solved with a modern low Mach number formation of a cell-centered, nodal-pressure approximate projection method using a Godunov scheme . Physics capabilities include: complex geometries via embedded boundaries (EBs), open and closed system ideal gas equations of state, species transport and heterogeneous chemi- cal reactions. MFIX-Exa is built on the AMReX software framework, the ECP Block-Structured Adaptive Mesh Refinement (AMR) Co-Design Center, which allows the code to be portable and performant.Further integration into the ECP ecosystem includes HYPRE linear solvers and Ascent for in situ visualization. Current project efforts focus on scaling up realistic simulations to the KPP of the challenge problem: NETs 50kW chemical looping reactor, shakedown and scaling on JSLE and OLCF TDS systems and reaching for any remaining performance improvements.

Musser, Jordan↗

Advances in Molecular Beam Epitaxy Growth of Ultra-Wide Bandgap Ga2O3 Based Alloys

Gallium oxide (Ga2O3) is an emerging ultra-wide bandgap semiconductor material that has attracted attention for its potential to outperform existing SiC and GaN based devices operating at high breakdown voltages and high temperature. Isovalent alloying of In and Al in Ga2O3 provides the ability to engineer bandgap energy and strain of the material. Alloying with Al increases the bandgap energy and the theoretically achievable Baliga's figure of merit, a key measure of a material's ultimate performance limits for high power switching devices. Alloying with In introduces compressive strain and can be used to counteract the tensile strain of Al incorporation. The resulting (AlxGa1-x-yIny)2O3 alloy can be lattice-matched to commercially available Ga2O3 wafers and has a tunable bandgap energy greater than that of Ga2O3, 4.76 eV. Such lattice-matched material can be grown arbitrarily thick without the detrimental effects of elastic strain and relaxation, making it suitable for high voltage diodes and transistors. However, efforts to synthesize isovalent alloys are complicated by their tendency to phase separate into corundum Al2O3 or bixbyite In2O3. Literature reports of the quaternary (AlxGa1-x-yIny)2O3 are limited to <1% unintentional indium incorporation in In-catalyzed (AlxGa1-x)2O3. The primary limitation to quaternary growth is the limited incorporation of indium at elevated growth temperatures. This limited incorporation is due to both the volatility of indium oxide and Al and Ga cation exchange reactions which replace indium in In2O3. We report on the development of a novel high-throughput molecular beam epitaxy (MBE) technique to screen the growth conditions for the ternary alloy (InyGa1-y)2O3, and the application of these findings to the first successful synthesis of phase pure monoclinic (AlxGa1-x-yIny)2O3 by MBE. By leveraging the unique sub-oxide chemistry of Ga2O3 and in-situ monitoring of crystal properties by reflection high-energy electron diffraction (RHEED), a cyclical growth and etch-back method is developed and applied to rapidly characterize the (InyGa1-y)2O3 growth space. This cyclical method provides approximately 10x increase in experimental throughput and up to 46x improvement in Ga2O3 substrate utilization. Appropriate growth conditions for monoclinic (InyGa1- y)2O3 are identified by machine learning analysis of RHEED patterns and targeted growths are characterized ex-situ to confirm improved In incorporation. These growth conditions are then combined with established (AlxGa1-x)2O3 growth conditions to grow quaternary (AlxGa1-x-yIny)2O3 with Al mole fractions ranging from 1.4% - 24.4% and In mole fractions ranging from 3.1% to 15.5%. The chemical and optical properties of the alloys are investigated by XRD, XPS, and spectroscopic ellipsometry. A lattice-matched (AlxGa1-x-yIny)2O3 alloy is examined by 4D-STEM and the chemical and physical uniformity of Al and In incorporation are discussed.

alloy↗

Simplified Model and Approach to Transform Infrared Surface Temperature to Film Effectiveness in a Conjugate Heat Transfer Experiment

This paper describes a simplified engineering model based on a one-dimensional thermal resistance network. The model is used to develop a new method to relate film cooling effectiveness and heat transfer augmentation to local overall cooling effectiveness in a conjugate flat plate experiment. This paper presents experimental proof-of-concept data to demonstrate the potential for this model. In contrast to previous approaches, neither the wall heat flux nor the adiabatic wall temperature is required to estimate the local film cooling performance parameters. The model predicts surface temperatures that are within the experimental uncertainties over the range for which the model is trained, and to within five percent when the model is extrapolated to higher coolant channel Reynolds numbers. This paper is relevant to conjugate test rigs that can measure the hot surface temperature distribution with and without film cooling. This information may also be relevant to designers as a method to approximate surface temperatures or used as an approximate heat transfer model for optimization studies.

advanced gas turbines↗

Electronic structure and thermoelectric properties of CoAsSb with post-DFT approaches

Here, we study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid functionals, selfconsistent linearized quasiparticle GW method (LQSGW), and LQSGW with simplified vertex corrections. By equating the bandgaps of each method from a rigid shift of the bands, we evaluate the contributions made to thermoelectric properties beyond the bandgap. In doing so, we evaluate the efficacy of a commonpractice: a rigid shift applied to less-costly electronic structure methods in order to gain some accuracy of the more-costly methods. We find that while the shift made the Seebeck coefficients much closer to one another than from the original electronic structures, there remain differences in the Goldsmid-Sharp (thermoelectric) bandgap between the methods and from the intended electronic bandgap. Additionally, some lasting differences in temperature dependence remain between the methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Approximate Latent Factor Algorithm for Scenario Selection and Weighting in Transmission Expansion Planning

One major difficulty in transmission expansion planning is selecting the representative scenarios to use to evaluate candidate transmission networks. The variability in demand and renewable generation makes the inclusion of several scenarios critical when calculating reliability and cost, but including too many scenarios in an optimization is computationally intractable. To reduce the number of representative operating conditions needed to obtain an accurate approximation of the system, we propose a method rooted in multivariate statistics that exploits the latent correlative structure between different scenarios and network configurations. The proposed algorithm includes an objective and rigorous way to select a subset of scenarios that provide as much information about the system as possible, and a method to accurately approximate the system cost from that scenario subset. The result is a set of scenarios and weights that are easily incorporated into traditional transmission expansion planning formulations. We apply this to a 312-bus WECC model with 8,736 distinct operating conditions. The transmission plans found with the proposed method are more reliable and have a lower total cost than those from other scenario reduction techniques, as well as a smaller error between the expected system performance from the optimization objective and the actual system performance.

42 ENGINEERING↗

An extended/generalized phase-field finite element method for crack growth with global-local enrichment

In this paper, an extended/generalized finite element method (XFEM/GFEM) for simulating quasistatic crack growth based on a phase-field method is presented. The method relies on approximations to solutions associated with two different scales: a global scale, that is, structural and discretized with a coarse mesh, and a local scale encapsulating the fractured region, that is, discretized with a fine mesh. A stable XFEM/GFEM is employed to embed the displacement and damage fields at the global scale. The proposed method accommodates approximation spaces that evolve between load steps, while preserving a fixed background mesh for the structural problem. In addition, a prediction-correction algorithm is employed to facilitate the dynamic evolution of the confined crack regions within a load step. Several numerical examples of benchmark problems in two- and three-dimensional quasistatic fracture are provided to demonstrate the approach.

multiscale↗

Finite element analysis of compliant cladding and base metal systems

This report describes a roadmap towards a design method for high temperature nuclear cladded components that does not require long term testing of clad materials. Molten Salt Reactors (MSRs) will operate using corrosive fuel or coolant salts. The existing Class A metallic materials qualified for ASME Boiler and Pressure Vessel Code Section III, Division 5 design are not optimal for corrosion resistance when exposed to MSR salts. Corrosion could then severely limit the service life of MSRs. One option to alleviate this could be to Code qualify new corrosion resistant materials. However, this is a lengthy and expensive process and MSR developers have a near term need for a design solution that enables reactor designs with long service lives. An alternative would be to use cladded components – overlay some existing Class A material with a thin layer of some corrosion resistant material. This report describes the outlines of a design strategy that would enable this approach. The strategy relies on approximate design analysis methods for certain types of clad/base systems that avoids requiring long-term mechanical properties for the clad materials. This would allow the use of cladded components in the near term, without requiring long testing programs. However, it will limit the types of clad materials that can be used. This report describes the design framework, demonstrates the effectiveness of the approximate analysis methods, and confirms the approach using full scale finite element analysis of prototypical cladded high temperature components. It also describes a roadmap towards a complete design method and surveys available clad materials and bonding methods for suitably, considering only mechanical and not environmental effects.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Exponential time differencing scheme for mass transport and depletion in molten salt reactors

This work extends the capability previously shown for addressing the problem of computing depletion and mass transport calculations in molten salt reactors (MSRs) by calculating matrix exponentials. Additional algorithms are implemented to compute the matrix exponential and the action of the matrix exponential on a matrix. These algorithms include two methods based on the Pade approximation, a Taylor series method, and three methods based on Cauchy's integral formula. In addition to the added matrix exponential solvers, a variable-order total variation diminishing scheme is applied to the convective flux approximation to provide enhanced accuracy. Finally, a simplified MSR problem is shown for each of the exponential time differencing solvers along with classical backwards differencing integrators. The results show excellent convergence for exponential time differencing methods. Computation time is a key element for selecting the optimal solver in these problems, and this work shows that Pade and Cauchy-based solvers may provided the fastest and most accurate solutions. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Multi-fidelity stochastic collocation method for computation of statistical moments

We present an efficient numerical algorithm to approximate the statistical moments of stochastic problems, in the presence of models with different fidelities. The method extends the multi-fidelity approximation method developed in . By combining the efficiency of low-fidelity models and the accuracy of high-fidelity models, our method exhibits fast convergence with a limited number of high-fidelity simulations. We establish an error bound of the method and present several numerical examples to demonstrate the efficiency and applicability of the multi-fidelity algorithm.

97 MATHEMATICS AND COMPUTING↗

Combining Sparse Approximate Factorizations with Mixed-precision Iterative Refinement

The standard LU factorization-based solution process for linear systems can be enhanced in speed or accuracy by employing mixed-precision iterative refinement. Most recent work has focused on dense systems. We investigate the potential of mixed-precision iterative refinement to enhance methods for sparse systems based on approximate sparse factorizations. In doing so, we first develop a new error analysis for LU- and GMRES-based iterative refinement under a general model of LU factorization that accounts for the approximation methods typically used by modern sparse solvers, such as low-rank approximations or relaxed pivoting strategies. We then provide a detailed performance analysis of both the execution time and memory consumption of different algorithms, based on a selected set of iterative refinement variants and approximate sparse factorizations. Our performance study uses the multifrontal solver MUMPS, which can exploit block low-rank factorization and static pivoting. We evaluate the performance of the algorithms on large, sparse problems coming from a variety of real-life and industrial applications showing that mixed-precision iterative refinement combined with approximate sparse factorization can lead to considerable reductions of both the time and memory consumption.

97 MATHEMATICS AND COMPUTING↗

Communication: Improved pair approximations in local coupled-cluster methods

In local coupled cluster treatments the electron pairs can be classified according to the magnitude of their energy contributions or distances into strong, close, weak, and distant pairs. Different approximations are introduced for the latter three classes. In this communication, an improved simplified treatment of close and weak pairs is proposed, which is based on long-range cancellations of individually slowly decaying contributions in the amplitude equations. Benchmark calculations for correlation, reaction, and activation energies demonstrate that these approximations work extremely well, while pair approximations based on local second-order Møller-Plesset theory can lead to errors that are 1-2 orders of magnitude larger.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modeling material interfaces with hybrid adhesion method

A molecular dynamics simulation approach is presented to approximate layered material structures using discrete interatomic potentials through classical mechanics and the underlying principles of quantum mechanics. This method isolates the energetic contributions of the system into two pure material layers and an interfacial region used to simulate the adhesive properties of the diffused interface. The strength relationship of the adhesion contribution is calculated through small-scale separation calculations and applied to the molecular surfaces through an inter-layer bond criterion. By segregating the contributions into three regions and accounting for the interfacial excess energies through the adhesive surface bonds, it is possible to model each material with an independent potential while maintaining an acceptable level of accuracy in the calculation of mechanical properties. This method is intended for the atomistic study of the delamination mechanics, typically observed in thin-film applications. Therefore, the work presented in this paper focuses on mechanical tensile behaviors, with observations in the elastic modulus and the delamination failure mode. To introduce the hybrid adhesion method, we apply the approach to an ideal bulk copper sample, where an interface is created by disassociating the force potential in the middle of the structure. Various mechanical behaviors are compared to a standard EAM control model to demonstrate the adequacy of this approach in a simple setting. In addition, we demonstrate the robustness of this approach by applying it on (1) a Cu-Cu 2 O interface with interactions between two atom types, and (2) an Al-Cu interface with two dissimilar FCC lattices. These additional examples are verified against EAM and COMB control models to demonstrate the accurate simulation of failure through delamination, and the formation and propagation of dislocations under loads. Finally, the results conclude that by modeling the energy contributions of an interface using hybrid adhesion bonds, we can provide an accurate approximation method for studies of large-scale mechanical properties, as well as the representation of various delamination phenomena at the atomic scale.

36 MATERIALS SCIENCE↗

Numerical similarity solution for a variable coefficient K(m, n) equation

A technique for finding numerical similarity solutions to an initial boundary value problem (IBVP) for generalized K(m, n) equations is described. The equation under consideration is nonlinear and has variable coefficients. The original problem is transformed with the aid of Lie symmetries to an initial value problem (IVP) for a nonlinear third-order ordinary differential equation. The existence and uniqueness of the solution are examined, and the problem is consequently solved with the aid of a finite-difference scheme for various values of the governing parameters. In lieu of an exact symbolic solution, the scheme is validated by comparing the numerical solutions with the approximate analytic solutions obtained with the aid of the method of successive approximations in their region of validity. The accuracy, efficiency, and consistency of the scheme are demonstrated. Numerical solutions to the original initial boundary value problem are constructed for selected parameter values with the aid of the transforms. The qualitative behavior of the solutions as a function of the governing parameters is analyzed, and it is found that the examined IBVPs for generalized K(m, n) equations with variable coefficients that are functions of time, do not admit solitary wave or compacton solutions.

97 MATHEMATICS AND COMPUTING↗

The conforming virtual element method for polyharmonic problems

Here, we exploit the capability of virtual element methods in accommodating approximation spaces featuring high-order continuity to numerically approximate differential problems of the form $(–Δ)^pu = f , p ≥ 1$. More specifically, we develop and analyze the conforming virtual element method for the numerical approximation of polyharmonic boundary value problems, and prove an abstract result that states the convergence of the method in suitable norms.

97 MATHEMATICS AND COMPUTING↗

Nonadiabatic Quantum Molecular Dynamics in Dense Manifolds of Electronic States

Most nonadiabatic molecular dynamics methods require the determination of a basis of adiabatic or diabatic electronic states at every time step, but in dense manifolds of electronic states, such approaches become intractable. A notable exception is Ehrenfest molecular dynamics, which can be implemented without explicit determination of such a basis but suffers from unphysical behavior when propagation on a mean-field potential energy surface (PES) does not accurately reflect the true dynamics on multiple electronic states. Here we introduce the multiple cloning for dense manifolds of states (MCDMS) method, a systematically improvable approximation to the multiple cloning method. MCDMS avoids both the mean-field PES problem and the need to compute the full electronic spectrum. This is achieved by reformulating multiple cloning to use a subspace of approximate eigenstates constructed from the time-dependent Ehrenfest electronic wave function. Finally, by application to model systems, we show that this approach allows a substantial reduction in the size of the required electronic basis without significant loss in accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗