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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Conservative model reduction for finite-volume models

Here, this work proposes a method for model reduction of finite-volume models that guarantees the resulting reduced-order model is conservative, thereby preserving the structure intrinsic to finite-volume discretizations. The proposed reduced-order models associate with optimization problems characterized by a minimum-residual objective function and nonlinear equality constraints that explicitly enforce conservation over subdomains. Conservative Galerkin projection arises from formulating this optimization problem at the time-continuous level, while conservative least-squares Petrov–Galerkin (LSPG) projection associates with a time-discrete formulation. We equip these approaches with hyper-reduction techniques in the case of nonlinear flux and source terms, and also provide approaches for handling infeasibility. In addition, we perform analyses that include deriving conditions under which conservative Galerkin and conservative LSPG are equivalent, as well as deriving a posteriori error bounds. Numerical experiments performed on a parameterized quasi-1D Euler equation demonstrate the ability of the proposed method to ensure not only global conservation, but also significantly lower state-space errors than nonconservative reduced-order models such as standard Galerkin and LSPG projection.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations

Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks–Chandler–Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method is a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Non-conservation and conservation for different formulations of moist potential vorticity

Potential vorticity (PV) is one of the most important quantities in atmospheric science. In the absence of dissipative processes, the PV of each fluid parcel is known to be conserved, for a dry atmosphere. However, a parcel's PV is not conserved if clouds or phase changes of water occur. Recently, PV conservation laws were derived for a cloudy atmosphere, where each parcel's PV is not conserved but parcel-integrated PV is conserved, for integrals over certain volumes that move with the flow. Hence a variety of different statements are now possible for moist PV conservation and non-conservation, and in comparison to the case of a dry atmosphere, the situation for moist PV is more complex. Here, in light of this complexity, several different definitions of moist PV are compared for a cloudy atmosphere. Numerical simulations are shown for a rising thermal, both before and after the formation of a cloud. These simulations include the first computational illustration of the parcel-integrated, moist PV conservation laws. The comparisons, both theoretical and numerical, serve to clarify and highlight the different statements of conservation and non-conservation that arise for different definitions of moist PV.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

A new efficient formulation of the HLLEM Riemann solver for general conservative and non-conservative hyperbolic systems

In this paper a new, simple and universal formulation of the HLLEM Riemann solver (RS) is proposed that works for general conservative and non-conservative systems of hyperbolic equations. For non-conservative PDE, a path-conservative formulation of the HLLEM RS is presented for the first time in this paper. The HLLEM Riemann solver is built on top of a novel and very robust path-conservative HLL method. It thus naturally inherits the positivity properties and the entropy enforcement of the underlying HLL scheme. However, with just the slight additional cost of evaluating eigenvectors and eigenvalues of intermediate characteristic fields, we can represent linearly degenerate intermediate waves with a minimum of smearing. For conservative systems, our paper provides the easiest and most seamless path for taking a pre-existing HLL RS and quickly and effortlessly converting it to a RS that provides improved results, comparable with those of an HLLC, HLLD, Osher or Roe-type RS. This is done with minimal additional computational complexity, making our variant of the HLLEM RS also a very fast RS that can accurately represent linearly degenerate discontinuities. Our present HLLEM RS also transparently extends these advantages to non-conservative systems. For shallow water-type systems, the resulting method is proven to be well-balanced. Several test problems are presented for shallow water-type equations and two-phase flow models, as well as for gas dynamics with real equation of state, magnetohydrodynamics (MHD & RMHD), and nonlinear elasticity. Since our new formulation accommodates multiple intermediate waves and has a broader applicability than the original HLLEM method, it could alternatively be called the HLLI Riemann solver, where the “I” stands for the intermediate characteristic fields that can be accounted for. -- Highlights: •New simple and general path-conservative formulation of the HLLEM Riemann solver. •Application to general conservative and non-conservative hyperbolic systems. •Inclusion of sub-structure and resolution of intermediate characteristic fields. •Well-balanced for single- and two-layer shallow water equations and multi-phase flows. •Euler equations with real equation of state, MHD equations, nonlinear elasticity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Cumulants of multiple conserved charges and global conservation laws

We analyze the behavior of cumulants of conserved charges in a subvolume of a thermal system with exact global conservation laws by extending a recently developed subensemble acceptance method (SAM) to multiple conserved charges. Explicit expressions for all diagonal and off-diagonal cumulants up to sixth order that relate them to the grand canonical susceptibilities are obtained. The derivation is presented for an arbitrary equation of state with an arbitrary number of different conserved charges. The global conservation effects cancel out in any ratio of two second order cumulants, in any ratio of two third order cumulants, as well as in a ratio of strongly intensive measures Σ and Δ involving any two conserved charges, making all these quantities particularly suitable for theory-to-experiment comparisons in heavy-ion collisions. We also show that the same cancellation occurs in correlators of a conserved charge, like the electric charge, with any non-conserved quantity such as net proton or net kaon number. The main results of the SAM are illustrated in the framework of the hadron resonance gas model. We also elucidate how net-proton and net-Λ fluctuations are affected by conservation of electric charge and strangeness in addition to baryon number.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Annotation of the Corymbia terpene synthase gene family shows broad conservation but dynamic evolution of physical clusters relative to Eucalyptus

Terpenes are economically and ecologically important phytochemicals. Their synthesis is controlled by the terpene synthase (TPS) gene family, which is highly diversified throughout the plant kingdom. The plant family Myrtaceae are characterised by especially high terpene concentrations, and considerable variation in terpene profiles. Many Myrtaceae are grown commercially for terpene products including the eucalypts Corymbia and Eucalyptus. Eucalyptus grandis has the largest TPS gene family of plants currently sequenced, which is largely conserved in the closely related E. globulus. However, the TPS gene family has been well studied only in these two eucalypt species. The recent assembly of two Corymbia citriodora subsp. variegata genomes presents an opportunity to examine the conservation of this important gene family across more divergent eucalypt lineages. Manual annotation of the TPS gene family in C. citriodora subsp. variegata revealed a similar overall number, and relative subfamily representation, to that previously reported in E. grandis and E. globulus. Many of the TPS genes were in physical clusters that varied considerably between Eucalyptus and Corymbia, with several instances of translocation, expansion/contraction and loss. Notably, there was greater conservation in the subfamilies involved in primary metabolism than those involved in secondary metabolism, likely reflecting different selective constraints. The variation in cluster size within subfamilies and the broad conservation between the eucalypts in the face of this variation are discussed, highlighting the potential contribution of selection, concerted evolution and stochastic processes. Finally, these findings provide the foundation to better understand terpene evolution within the ecologically and economically important Myrtaceae.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Violation of unitarity by Hawking radiation does not violate energy-momentum conservation

An argument by Banks, Susskind and Peskin (BSP), according to which violation of unitarity would violate either locality or energy-momentum conservation, is widely believed to be a strong argument against non-unitarity of Hawking radiation. We find that the whole BSP argument rests on the crucial assumption that the Hamiltonian is not highly degenerate, and point out that this assumption is not satisfied for systems with many degrees of freedom. Using Lindblad equation, we show that high degeneracy of the Hamiltonian allows local non-unitary evolution without violating energy-momentum conservation. Moreover, since energy-momentum is the source of gravity, we argue that energy-momentum is necessarily conserved for a large class of non-unitary systems with gravity. Finally, we explicitly calculate the Lindblad operators for non-unitary Hawking radiation and show that they conserve energy-momentum.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Model reduction for hypersonic aerodynamics via conservative LSPG projection and hyper-reduction

High-speed aerospace engineering applications rely heavily on computational fluid dynamics (CFD) models for design and analysis due to the expense and difficulty of flight tests and experiments. This reliance on CFD models necessitates performing accurate and reliable uncertainty quantification (UQ) of the CFD models. However, it is very computationally expensive to run CFD for hypersonic flows due to the fine grid resolution required to capture the strong shocks and large gradients that are typically present. Furthermore, UQ approaches are “many-query” problems requiring many runs with a wide range of input parameters. One way to enable computationally expensive models to be used in such many-query problems is to employ projection-based reduced-order models (ROMs) in lieu of the (high-fidelity) full-order model. In particular, the least-squares Petrov–Galerkin (LSPG) ROM (equipped with hyper-reduction) has demonstrated the ability to significantly reduce simulation costs while retaining high levels of accuracy on a range of problems including subsonic CFD applications. This allows computationally inexpensive LSPG ROM simulations to replace the full-order model simulations in UQ studies, which makes this many-query task tractable, even for large-scale CFD models. This work presents the first application of LSPG to a hypersonic CFD application. In particular, we present results for LSPG ROMs of the HIFiRE-1 in a three-dimensional, turbulent Mach 7.1 flow, showcasing the ability of the ROM to significantly reduce computational costs while maintaining high levels of accuracy in computed quantities of interest.

Fluid Dynamics↗
DOE OSTI2026

Neural entropy-stable conservative flux form neural networks for learning hyperbolic conservation laws

We propose a neural entropy-stable conservative flux form neural network (NESCFN) for learning hyperbolic conservation laws and their associated entropy functions directly from solution trajectories, without requiring any predefined numerical discretization. While recent neural network architectures have successfully integrated classical numerical principles into learned models, most rely on prior knowledge of the governing equations or assume a fixed discretization. Our approach removes this dependency by embedding entropy-stable design principles into the learning process itself, enabling the discovery of physically consistent dynamics in a fully data-driven setting. By jointly learning both the flux function and a corresponding entropy, NESCFN promotes conservation and entropy dissipation, which is critical for long-term stability and fidelity in the system of hyperbolic conservation laws. Furthermore, numerical results demonstrate that the method achieves stability and conservation over extended time horizons and accurately captures shock propagation speeds, even without oracle access to future-time solution profiles in the training data.

Conservative flux form↗
DOE OSTI2016

Conserved ABC Transport System Regulated by the General Stress Response Pathways of Alpha- and Gammaproteobacteria

ABSTRACT Brucella abortus σ E1 is an EcfG family sigma factor that regulates the transcription of dozens of genes in response to diverse stress conditions and is required for maintenance of chronic infection in a mouse model. A putative ATP-binding cassette transporter operon, bab1_0223-bab1_0226 , is among the most highly activated gene sets in the σ E1 regulon. The proteins encoded by the operon resemble quaternary ammonium-compatible solute importers but are most similar in sequence to the broadly conserved YehZYXW system, which remains largely uncharacterized. Transcription of yehZYXW is activated by the general stress sigma factor σ S in Enterobacteriaceae , which suggests a functional role for this transport system in bacterial stress response across the classes Alphaproteobacteria and Gammaproteobacteria . We present evidence that B. abortus YehZYXW does not function as an importer of known compatible solutes under physiological conditions and does not contribute to the virulence defect of a σ E1 -null strain. The sole in vitro phenotype associated with genetic disruption of this putative transport system is reduced growth in the presence of high Li + ion concentrations. A crystal structure of B. abortus YehZ revealed a class II periplasmic binding protein fold with significant structural homology to Archaeoglobus fulgidus ProX, which binds glycine betaine. However, the structure of the YehZ ligand-binding pocket is incompatible with high-affinity binding to glycine betaine. This is consistent with weak measured binding of YehZ to glycine betaine and related compatible solutes. We conclude that YehZYXW is a conserved, stress-regulated transport system that is phylogenetically and functionally distinct from quaternary ammonium-compatible solute importers. IMPORTANCE Brucella abortus σ E1 regulates transcription in response to stressors encountered in its mammalian host and is necessary for maintenance of chronic infection in a mouse model. The functions of the majority of genes regulated by σ E1 remain undefined. We present a functional/structural analysis of a conserved putative membrane transport system (YehZYXW) whose expression is strongly activated by σ E1 . Though annotated as a quaternary ammonium osmolyte uptake system, experimental physiological studies and measured ligand-binding properties of the periplasmic binding protein (PBP), YehZ, are inconsistent with this function. A crystal structure of B. abortus YehZ provides molecular insight into differences between bona fide quaternary ammonium osmolyte importers and YehZ-related proteins, which form a distinct phylogenetic and functional group of PBPs.

ABC transporter↗
DOE OSTI2019

Deep Conservation: A latent dynamics model for exact satisfaction of physical conservation laws [Report]

This work proposes an approach for latent dynamics learning that exactly enforces physical conservation laws. The method comprises two steps. First, we compute a low-dimensional embedding of the high-dimensional dynamical-system state using deep convolutional autoencoders. This defines a low-dimensional nonlinear manifold on which the state is subsequently enforced to evolve. Second, we define a latent dynamics model that associates with a constrained optimization problem. Specifically, the objective function is defined as the sum of squares of conservation-law violations over control volumes in a finite-volume discretization of the problem; nonlinear equality constraints explicitly enforce conservation over prescribed subdomains of the problem. The resulting dynamics model—which can be considered as a projection-based reduced-order model—ensures that the time-evolution of the latent state exactly satisfies conservation laws over the prescribed subdomains. In contrast to existing methods for latent dynamics learning, this is the only method that both employs a nonlinear embedding and computes dynamics for the latent state that guarantee the satisfaction of prescribed physical properties. Numerical experiments on a benchmark advection problem illustrate the method's ability to significantly reduce the dimensionality while enforcing physical conservation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Conservative numerical schemes with optimal dispersive wave relations: Part I. Derivation and analysis

An energy-conserving and an energy-and-enstrophy conserving numerical schemes are derived by approximating the Hamiltonian formulation of the inviscid shallow water flows based on the vorticity-divergence variables. These schemes also conserve the first-order moments such as mass and vorticity, as usual. The conservative properties of the schemes stem from the skew-symmetry and singularities of the Poisson brackets, which are carefully retained in the discrete approximations. Here, the schemes operate on unstructured orthogonal dual meshes, over bounded or unbounded domains, and they are also shown to possess the same optimal dispersive wave relations as those of the Z-grid scheme, which is a consequence of the use of the vorticity and divergence variables.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Low-dissipation centred schemes for hyperbolic equations in conservative and non-conservative form

We propose a one-parameter family of low-dissipation centred numerical schemes for solving hyperbolic equations in conservative or non-conservative form, using finite volume or discontinuous Galerkin finite element methods. The new schemes spring out from the multi-dimensional FORCE method and are determined by a single parameter α ≥ 1. Given an increasing sequence of real numbers 1 ≤ α 1 < α 2 < . . . < α K , there corresponds a sequence of numerical schemes with stability restriction associated to a decreasing sequence of Courant numbers 1 > c 1 > c 2 > . . . > c K > 0 and a decreasing sequence of corresponding numerical viscosity functions d 1 > d 2 > . . . > d K . For a given Courant number c k ≤ 1 there is a real number α k > 0 and a corresponding stable scheme with minimal numerical viscosity d k . The proposed schemes suit very well the family of high-order discontinuous Galerkin finite element methods and the recently proposed class of ADER-TR schemes, whose orders of accuracy define decreasing sequences of Courant numbers, as the order of accuracy increases. The centred methods of this paper are stable in 2D and 3D in the frame of simultaneous updating formulae, unlike other centred methods, such as 1D FORCE, which are not. Furthermore, the schemes are highly accurate for slowly-moving waves, which is precisely the kind of waves that traditional centred methods smear disastrously. Additional features of the proposed schemes include ease of implementation and applicability to any hyperbolic system either in conservative or non-conservative form. Here, the proposed schemes are analysed and computationally assessed through a suite of test problems for a linear model system, for the Euler equations in one and two space dimensions, and for the Baer-Nunziato equations for compressible two-phase flow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Charge-and-energy conserving moment-based accelerator for a multi-species Vlasov–Fokker–Planck–Ampère system, part II: Collisional aspects

In this study, we extend the moment-based acceleration algorithm for the charge, momentum, and energy conserving Vlasov–Ampère discretization developed in Ref. [1] by including a reduced Fokker–Planck operator. We propose an energy conserving discretization for the Fokker–Planck collision operator. We show by numerical experiment that the new algorithm 1) efficiently converges the nonlinearly coupled Vlasov–Fokker–Planck–Ampère system, and 2) accurately steps over stiff time-scales such as the inverse electron plasma frequency, and the electron–electron collision time-scale. We demonstrate that discrete energy conservation is critical to eliminate numerical heating issues when strong density gradients exist.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Charge-and-energy conserving moment-based accelerator for a multi-species Vlasov–Fokker–Planck–Ampère system, part I: Collisionless aspects

In this study, we propose a charge, momentum, and energy conserving discretization for the 1D–1V Vlasov–Ampère system of equations on an Eulerian grid. The new conservative discretization is nonlinear in nature, but can be efficiently converged with a moment-based nonlinear accelerator algorithm. We demonstrate the conservation and convergence properties of the scheme with various numerical examples, including a multi-scale ion–acoustic shockwave problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A mass-conserving lattice Boltzmann method with dynamic grid refinement for immiscible two-phase flows

A mass-conserving lattice Boltzmann method (LBM) for multiphase flows is presented in this paper. The proposed LBM improves a previous model (Lee and Liu, 2010 [21]) in terms of mass conservation, speed-up, and efficiency, and also extends its capabilities for implementation on non-uniform grids. The presented model consists of a phase-field lattice Boltzmann equation (LBE) for tracking the interface between different fluids and a pressure-evolution LBM for recovering the hydrodynamic properties. In addition to the mass conservation property and the simplicity of the algorithm, the advantages of the current phase-field LBE are that it is an order of magnitude faster than the previous interface tracking LBE proposed by Lee and Liu (2010) [21] and it requires less memory resources for data storage. Meanwhile, the pressure-evolution LBM is equipped with a multi-relaxation-time (MRT) collision operator to facilitate attainability of small relaxation rates thereby allowing simulation of multiphase flows at higher Reynolds numbers. Additionally, we reformulate the presented MRT-LBM on nonuniform grids within an adaptive mesh refinement (AMR) framework. Various benchmark studies such as a rising bubble and a falling drop under buoyancy, droplet splashing on a wet surface, and droplet coalescence onto a fluid interface are conducted to examine the accuracy and versatility of the proposed AMR-LBM. The proposed model is further validated by comparing the results with other LB models on uniform grids. A factor of about 20 in savings of computational resources is achieved by using the proposed AMR-LBM. As a more demanding application, the Kelvin–Helmholtz instability (KHI) of a shear-layer flow is investigated for both density-matched and density-stratified binary fluids. The KHI results of the density-matched fluids are shown to be in good agreement with the benchmark AMR results based on the sharp-interface approach. When a density contrast between the two fluids exists, a typical chaotic structure in the flow field is observed at a Reynolds number of 10000, which indicates that the proposed model is a promising tool for direct numerical simulation of two-phase flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗