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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A hybrid meshfree discretization to improve the numerical performance of peridynamic models

Efficient and accurate calculation of spatial integrals is of major interest in the numerical implementation of peridynamics (PD). The standard way to perform this calculation is a particle-based approach that discretizes the strong form of the PD governing equation. This approach has rapidly been adopted by the PD community since it offers some advantages. Additionally, it is computationally cheaper than other available schemes, can conveniently handle material separation, and effectively deals with nonlinear PD models. Nevertheless, PD models are still computationally very expensive compared with those based on the classical continuum mechanics theory, particularly for large-scale problems in three dimensions. This results from the nonlocal nature of the PD theory which leads to interactions of each node of a discretized body with multiple surrounding nodes. Here, we propose a new approach to significantly boost the numerical efficiency of PD models. We propose a discretization scheme that employs a simple collocation procedure and is truly meshfree; i.e., it does not depend on any background integration cells. In contrast to the standard scheme, the proposed scheme requires a much smaller set of neighboring nodes (keeping the same physical length scale) to achieve a specific accuracy and is thus computationally more efficient. Our new scheme is applicable to the case of linear PD models and within neighborhoods where the solution can be approximated by smooth basis functions. Therefore, to fully exploit the advantages of both the standard and the proposed schemes, a hybrid discretization is presented that combines both approaches within an adaptive framework. The high performance of the developed framework is illustrated by several numerical examples, including brittle fracture and corrosion problems in two and three dimensions.

42 ENGINEERING↗
DOE OSTI2022

CASM — A software package for first-principles based study of multicomponent crystalline solids

CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical, vibrational, and magnetic degrees of freedom to determine ground state and finite temperature properties of crystals. The symmetry of the underlying parent crystal structure is used to enumerate perturbations of the parent crystal structure and generate derivative structures which can be input to first-principles calculations in order to explore the ground state energy landscape. CASM algorithmically constructs cluster expansions that fully couple discrete and continuous degrees of freedom, and generates highly efficient code to evaluate the cluster expansion basis functions. Widely used machine learning methods are integrated for fitting expansion coefficients to first-principle calculations. The fully parameterized cluster expansions can be combined with (kinetic) Monte Carlo methods to calculate finite temperature thermodynamic and kinetic properties. CASM Alloy Manager identifies distinct parent crystal structures in an alloy system, creating individual projects for each, and integrating the results. The integrated infrastructure facilitates the linkage between first-principles statistical mechanics predictions with higher length scale computational methods, such as phase field simulations. In conclusion, CASM projects are designed to be easy to share in repositories, to re-use, and to extend to include additional chemical species or types of degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Parallel derivative-free optimization for simulation-based design of behind-the-meter energy systems

In this work, the integrated design and dispatch of behind-the-meter or distributed resources (e.g. stationary battery storage and solar PV generation) is considered. A simulation-based framework is employed, generating high-fidelity results with closed-loop predictive control at a fine resolution, at the expense of high computational cost (several minutes to a few hours per design point). To address this challenge, parallel derivative-free design methods are considered. Four methods are compared, including state-of-the-art surrogate-based methods (Radial-Basis Functions and Gaussian processes) and sampling strategies, an evolutionary-based method, and a simple sequential grid refinement method. As a case study, two types of design problem with increasing complexity are considered, namely, the design of behind-the-meter resources (three design variables) and the inclusion of grid capacity (four design variables). The second yields a constrained design problem for which violations can only be determined after solving the computationally expensive simulation. For the three-dimensional case, all methods present a good performance, achieving a solution within 1% of the optimum after the first iteration, with the sequential grid refinement exhibiting the fastest convergence and achieving the best final objective value. This indicates that the parallel evaluation of multiple sampling points may be more important than the choice of method for small decision spaces. For the four-dimensional constrained case, the Genetic Algorithm presents the best tradeoff between performance and computational effort, while the rough objective function terrain generated by constraint violation penalties reduces the performance of surrogate-based methods. Contour plots with flat regions indicate flexibility in the optimal design and highlight the importance of characterizing the solution space.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Residual estimation for grid modification in wall-modeled large eddy simulation using unstructured high-order methods

Here, the accuracy and computational cost of a large eddy simulation are highly dependent on the computational grid. Building optimal grids manually from a priori knowledge is not feasible in most practical use cases; instead, solution-adaptive strategies can provide a robust and cost-efficient method to generate a grid with the desired accuracy. We adapt the residual estimation algorithm developed by Toosi and Larsson for Discontinuous Galerkin Spectral Elements Methods (DGSEM) to guide the grid-adaptation process. The core of the method is the computation of the estimated modeling residual using the polynomial basis functions used in DGSEM, and the averaging of the estimated residual over each element. The final method is assessed in multiple channel flow test cases and for the transonic flow over an airfoil, in both cases making use of mortar interfaces between elements with hanging nodes. The method is found to be robust and reliable, and to provide solutions on grids with significantly fewer elements at comparable accuracy compared to when using human-generated grids.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

High-order finite element method for atomic structure calculations

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schrödinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. Here, to address the slow convergence of the $κ=±1$ states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10 -8 Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schrödinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

A phase-field diffraction model for thermo-hydro-mechanical propagating fractures

This paper introduces a novel diffraction based thermo-hydraulic–mechanical (THM) model for fracture propagation using a phase-field fracture (PFF) approach. The key innovation of the THM-PFF model lies in its integrated treatment of four solution variables—displacements, phase-field, pressure, and temperature—each governed by a combination of conservation of momentum (mechanics problem), a variational inequality (constrained minimization problem), mass conservation (pressure problem), and energy conservation (temperature problem). This leads to a new formulation of a coupled variational inequality system. A major advancement is the development of an extended fixed-stress algorithm, where displacements, phase-field, pressures, and temperatures are solved in a staggered sequence. An important aspect of this work is the global coupling of pressures and temperatures across the domain using diffraction systems, with diffraction coefficients defined by material parameters weighted by the diffusive phase-field variable. To ensure robust local mass conservation, we employ enriched Galerkin finite elements (EG) for both pressure and temperature diffraction equations. By enriching the continuous Galerkin basis functions with discontinuous piecewise constants, EG accurately represents solution and parameter discontinuities while preserving local mass and energy conservation—crucial aspects for THM problems and realistic behavior. Moreover, the use of a predictor–corrector local mesh adaptivity scheme is employed, allowing the model to handle small phase-field length-scale parameters while maintaining high numerical accuracy and reasonable computational cost. Furthermore, these new model and algorithmic developments represent significant advances in the field and have been substantiated through rigorous numerical tests.

Diffraction systems↗
DOE OSTI2020

Multiscale formulation of frictional contact mechanics at the pore scale

Direct numerical simulation (DNS) yields the highest fidelity predictions of mechanical deformation at the pore scale, but is prohibitively expensive for analyzing large or many samples. Discrete element methods (DEM) are an efficient alternative, but are limited to granular media and incapable of estimating or controlling prediction errors. We present a pore-level multiscale method (PLMM) that approximates DNS efficiently and with controllable accuracy. We focus on the linear elastic response of a consolidated geologic porous medium with arbitrary microstructure, heterogeneous mineralogy, containing cracks or defects. PLMM decomposes the solid phase into non-overlapping subdomains, on which local basis functions are constructed. The bases are then coupled with a global interface problem that accounts for slip or stick contact conditions between the subdomains. PLMM produces an initial, but accurate, approximation to DNS that can be iteratively improved. It is amenable to parallelism and allows for different mesh, models, and physics in each subdomain. An algebraic interpretation of PLMM as a preconditioner is also presented to allow non-intrusive implementation into existing solvers. Lastly, this work extends previous developments of PLMM in fluid dynamics to solid mechanics and enables future extensions towards modeling coupled flow and mechanics problems.

42 ENGINEERING↗
DOE OSTI2024

A reduced-order model for nonlinear radiative transfer problems based on moment equations and POD-Petrov-Galerkin projection of the normalized Boltzmann transport equation

A data-driven projection-based reduced-order model (ROM) for nonlinear thermal radiative transfer (TRT) problems is presented. The TRT ROM is formulated by (i) a hierarchy of low-order quasidiffusion (aka variable Eddington factor) equations for moments of the radiation intensity and (ii) the normalized Boltzmann transport equation (BTE). The multilevel system of moment equations is derived by projection of the BTE onto a sequence of subspaces which represent elements of the phase space of the problem. Exact closure for the moment equations is provided by the Eddington tensor. A Petrov-Galerkin (PG) projection of the normalized BTE is formulated using a proper orthogonal decomposition (POD) basis representing the normalized radiation intensity over the whole phase space and time. The Eddington tensor linearly depends on the solution of the normalized BTE. By linear superposition of the POD basis functions, a low-rank expansion of the Eddington tensor is constructed with coefficients defined by the PG projected normalized BTE. The material energy balance (MEB) equation is coupled with the effective gray low-order equations which exist on the same dimensional scale as the MEB equation. The resulting TRT ROM is structure and asymptotic preserving. A detailed analysis of the ROM is performed on the classical Fleck-Cummings (F-C) TRT multigroup test problem in 2D geometry. Numerical results are presented to demonstrate the ROM's effectiveness in the simulation of radiation wave phenomena. Importantly, the ROM is shown to produce solutions with sufficiently high accuracy while using low-rank approximation of the normalized BTE solution. Essential physical characteristics of supersonic radiation wave are preserved in the ROM solutions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Anti-symmetric and positivity preserving formulation of a spectral method for Vlasov-Poisson equations

We analyze the anti-symmetric properties of a spectral discretization for the one-dimensional Vlasov-Poisson equations. The discretization is based on a spectral expansion in velocity with the symmetrically weighted Hermite basis functions, central finite differencing in space, and an implicit Runge Kutta integrator in time. The proposed discretization preserves the anti-symmetric structure of the advection operator in the Vlasov equation, resulting in a stable numerical method. We apply such discretization to two formulations: the canonical Vlasov-Poisson equations and their continuously transformed square-root representation. The latter preserves the positivity of the particle distribution function. We derive analytically the conservation properties of both formulations, including particle number, momentum, and energy, which are verified numerically on the following benchmark problems: manufactured solution, linear and nonlinear Landau damping, two-stream instability, bump-on-tail instability, and ion-acoustic wave.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

GeN-ROM—An OpenFOAM®-based multiphysics reduced-order modeling framework for the analysis of Molten Salt Reactors

This work presents a projection-based multiphysics Model Order Reduction (MOR) framework for the analysis of nuclear systems and its application to parametric simulations of Molten Salt Reactors (MSR). The framework, named GeN-ROM, is developed using OpenFOAM® and employs a Proper Orthogonal Decomposition aided Reduced-Basis technique (POD-RB). It can be used to reduce steady-state and transient multiphysics problems involving parametric fluid dynamics, heat exchange, and neutronics phenomena. For the treatment of structural elements in the hydraulic systems, a porous medium approach has been adopted. The reduction process is data-driven and snapshot information is extracted via POD to learn the solution manifold and to build global spatial basis functions. At the data collection phase, GeN-ROM makes use of the solvers available in GeN-Foam, a similarly OpenFOAM®-based multiphysics framework developed for the analysis of nuclear reactors. The global bases are used both to approximate the solution fields and to project the full-order equations onto lower-dimensional subspaces, thus considerably reducing the number of unknowns in a numerical system. This reduction leads to significant computational speedups, which is ideal for multi-query applications such as uncertainty quantification or design optimization. The developed tool has been tested using a 2D multiphysics model of the Molten Salt Fast Reactor (MSFR) with steady-state and transient scenarios, with speedups on the order of 10 – 10 5 .

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Improving the Accuracy of Variational Quantum Eigensolvers with Fewer Qubits Using Orbital Optimization

Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To date, experimental demonstrations of algorithms such as the Variational Quantum Eigensolver (VQE) have been limited to small molecules using minimal basis sets for this reason. In this work we propose incorporating an orbital optimization scheme into quantum eigensolvers wherein a parametrized partial unitary transformation is applied to the basis functions set in order to reduce the number of qubits required for a given problem. The optimal transformation is found by minimizing the ground state energy with respect to this partial unitary matrix. Through numerical simulations of small molecules up to 16 spin orbitals, we demonstrate that this method has the ability to greatly extend the capabilities of near-term quantum computers with regard to the electronic structure problem. Finally, we find that VQE paired with orbital optimization consistently achieves lower ground state energies than traditional VQE when using the same number of qubits and even frequently achieves lower ground state energies than VQE methods using more qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Speeding Up Hartree–Fock in JuliaChem with Density Fitting

In this work, the density fitting (DF) approximation is added to the restricted Hartree–Fock (RHF) implementation in the JuliaChem computational chemistry code. Utilizing a DF algorithm that uses symmetry and integral screening, a significant reduction in time to compute the Fock matrix is achieved. The symmetry and screening DF-RHF techniques were adapted to be performed on graphics processing units (GPUs), which are well suited to perform the matrix multiplications that comprise the bulk of the Fock build time in DF-RHF. The JuliaChem DF-RHF GPU algorithm employs a novel approach that automatically switches between two DF-RHF algorithms depending on the number of basis functions in the calculation. The JuliaChem GPU DF-RHF implementation demonstrates up to 2× speedup for Fock build times compared to the existing best-in-class GPU DF-RHF implementation by operating directly on screened intermediate matrices. Due to the high portability of the Julia language code, the JuliaChem CPU and GPU DF-RHF implementations could be benchmarked on a variety of CPU and GPU architectures from multiple hardware vendors.

Hayes, John J. [Ames Laboratory, and Iowa State Un↗
DOE OSTI2020

Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning

The photochemistry of cis-stilbene proceeds through two pathways: cis-trans isomerization and ring closure to 4a,4b-dihydrophenanthrene (DHP). Despite serving for many decades as a model system for photoisomerization, the photodynamics of cis-stilbene is still not fully understood. In this work, we use ab initio multiple spawning on a SA-2-CASSCF(2,2) potential energy surface to simulate the nonadiabatic dynamics of isolated cis-stilbene. We find the cyclization (to DHP and cis-stilbene) and isomerization (to trans- and cis-stilbene) reaction coordinates to be orthogonal; branching between the two pathways is determined on the S1 excited state within 150 fs of photoexcitation. Furthermore ,trajectory basis functions (TBFs) undergoing cyclization decay rapidly to the ground state in 250 fs, while TBFs moving along the isomerization coordinate remain on the excited state longer, with the majority decaying between 300 and 500 fs. We observe three avoided crossing regions in the dynamics: two along the isomerization coordinate (displaying pyramidalization and migration of an ethylenic hydrogen or phenyl group), and one DHP-like conical intersection along the cyclization coordinate. The isomeric form of the vibrationally hot photoproducts (as determined by measurement 2 ps after photoexcitation) is determined within less than 50 fs of decay to the ground state mediated by passage through a conical intersection. Excess vibrational energy of ground state cis- and trans-stilbene is channelled into phenyl torsions (with mostly opposing directionality). Finally, our simulations are validated by direct comparison to experiment for the absorption spectrum, branching ratio of the three photoproducts (44:52:4 cis-stilbene:trans-stilbene:DHP), and excited state lifetime (520 ± 40 fs).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantifying Errors in Effective Cluster Interactions of Lattice Gas Cluster Expansions

The promise of lattice gas (LG) cluster expansions (CEs) is that they can describe a given system property to any level of accuracy since the orthogonal “cluster basis functions” span the complete space of available configurations. Such an approach can be constructed to an arbitrarily large surface of a finite number of distinct adsorption sites. Unfortunately, this is only true for the case of an ideal, fixed lattice decorated with components at precise lattice points (the lattice “sites”) with no distortions or relaxations subsequently allowed. Since most systems, and surfaces specifically, do not conform to such an ideal set of constraints, errors in LG CEs must be expected or CE convergence severely hampered. Beyond this, numerical errors in the provided data can complicate the proper construction of a truly predictive and/or physically significant CE. In this work, we show here how reliance on typical statistical tools like confidence intervals cannot be expected to provide an accurate representation of the uncertainty of effective cluster interactions (ECIs) in the CE due to the nature of the target ab initio data and the nature of CEs themselves. We develop a method for estimating these errors that does not rely on statistical assumptions about the model or data. We then use these ECI errors to quantify fundamental consequences on the uncertainty of ECIs in CEs built from O/Fe(100) data whose surface and adsorbates have been allowed to relax in a typical manner and from O/Fe(100) data whose surface and adsorbates are fixed in ideal lattice positions. We also quantify the effect of using a different density functional theory exchange–correlation functional, using these ECI errors to assess the significance in any deviations. In both cases, our method is shown to have remarkable utility in the quantification of errors in the ECIs of CEs. While we stick to the lattice gas convention in this work, the method is equally applicable to the Ising convention or, in principle, any linear model of sufficient complexity.

08 HYDROGEN↗
DOE OSTI2021

Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2 and H2S in (H2O)20 Cages

We present benchmark binding energies of naturally occurring gas molecules CH4, CO2, and H2S in the small cage, namely the pentagonal dodecahedron (512) (H2O)20, which is one of the constituent cages of the 3 major lattices (structures I, II and H) of clathrate hydrates. These weak interactions require higher levels of electron correlation and converge slowly with increasing basis set to the Complete Basis Set (CBS) limit, necessitating the use of large basis sets up to the augcc- pV5Z and subsequent correction for Basis Set Superposition Error (BSSE). For the host hollow (H2O)20 cages we have identified a most stable isomer with binding energy of -200.8 ± 2.1 kcal/mol at the CCSD(T)/CBS limit (-199.2 ± 0.5 kcal/mol at the MP2/CBS limit). Additionally, we report converged second order Moller-Plesset (MP2) CBS binding energies for the encapsulation of guests in the (H2O)20 cage of -4.3 ± 0.1 for CH4@(H2O)20, -6.6 ± 0.1 for CO2@(H2O)20 and -8.5 ± 0.1 kcal/mol for H2S@(H2O)20, respectively. For CH4@(H2O)20, exhibiting the weakest encapsulation affinity among the three, we report CCSD(T)/aug-cc-pVTZ binding energies and, based on them, a CCSD(T)/CBS estimate of -4.75 ± 0.1 kcal/mol. To the best of our knowledge, the CCSD(T)/aug-cc-pVTZ calculation for CH4@(H2O)20 is the largest one reported to date (168 valence electrons, 1978 basis functions and the correlation of 84 doubly occupied and 1873 virtual orbitals) and required a scalable implementation of the (T) module on 6144 nodes (350208 cores) of the “Cori” supercomputer at the National Energy Research Supercomputing Center (NERSC) for a total execution time of 195 minutes (for the (T) part). These efficient scalable implementations of highly correlated methods offer the capability to obtain long-lasting benchmarks of intermolecular interactions in complex systems. They also provide a path towards parametrizing classical potentials needed to study the dynamical and transport properties in these complex systems as well as assess the accuracy of lower scaling electronic structure methods such as Density Functional Theory (DFT) and MP2 including its spin-biased variants.

Heindel, Joseph↗
DOE OSTI2022

Finite Element Modeling of Diffusion in Fractured Porous Media by Using Hierarchical Material Properties

Abstract Fractured porous media challenge modeling approaches due to high computational costs and excessive mesh refinement imposed by the extreme scale variability of fractures and the heterogeneity of the surrounding porous rock. To overcome such difficulties, we utilize the hierarchical finite element method ( Hi ‐FEM) that has been developed previously to simulate the electrical potential distribution in complex geologic environments. The method employs the hierarchical basis functions in classical finite element analysis to enable representation of material properties on each dimensional component of a given 3D unstructured finite element, thereby inherently allowing for interactions at the boundary between fracture and a host rock. In this study, we extend its application to transient fluid flow and heat conduction in the Laplace domain. Time‐domain flow solutions are obtained by numerical inverse Laplace transform. We evaluate the accuracy of the method using different flow models and demonstrate its robustness for large‐scale, rock mass models featuring complex fracture networks. Moreover, for the computation of nodal Darcian velocity fields in fractured porous media where the fractures are represented as 2D features, a new approach that employs the Yeh's Galerkin model for both volume and facet elements is proposed. Results show that Hi ‐FEM can produce accurate flow solutions for fractured porous media without any need of coupling or transfer mechanism while still being computationally economical and numerically robust, even for large‐scale simulations.

Beskardes, G. D.↗
DOE OSTI2025

Multiscale Modeling Framework Using Element‐Based Galerkin Methods for Moist Atmospheric Limited‐Area Simulations

This paper presents a multiscale modeling framework (MMF) to model moist atmospheric limited-area weather. The MMF resolves large-scale convection using a coarse grid while simultaneously resolving local features through numerous fine local grids and coupling them seamlessly. Both large- and small-scale processes are modeled using the compressible Navier-Stokes equations within the Nonhydrostatic Unified Model of the Atmosphere (NUMA), and are discretized using a continuous element-based Galerkin method (spectral elements) with high-order basis functions. Consequently, the large-scale and small-scale models share the same dynamical core but have the flexibility to be adjusted individually. The proposed MMF method is tested in 2D and 3D idealized limited-area weather problems involving storm clouds produced by squall line and supercell simulations. Numerical results from the MMF showed enhanced representation of cloud processes compared to the coarse model.

Kang, Soonpil [Naval Postgraduate School, Monterey↗