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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A direct transcription-based multiple shooting formulation for dynamic optimization

The growing need for fast and efficient solution techniques for solving dynamic optimization problems is driven by a broad spectrum of applications in scheduling and control. We suggest a novel framework for dynamic optimization that utilizes a multiple shooting “backbone” with discrete rather than continuous subproblems, thereby eliminating need for repeated time-integration. A Lagrangian relaxation (LR)-based decomposition scheme is proposed, which dualizes the state continuity requirements between subproblems and enables parallel solution of the problem. We demonstrate the applicability of our method on two case studies: the Van der Pol oscillator and a batch reactor.

42 ENGINEERING↗
DOE OSTI2025

Application of Lagrangian techniques for calculating the on-axis rotational transform

The Floquet exponents of periodic field lines are studied through the variations of the magnetic action on the magnetic axis, which is assumed to be elliptical. The near-axis formalism developed by Mercier, Solov'ev and Shafranov is combined with a Lagrangian approach. The on-axis Floquet exponent is shown to coincide with the on-axis rotational transform. A discrete solution suitable for numerical implementation is introduced, which gives the Floquet exponents as solutions to an eigenvalue problem. This discrete formalism expresses the exponents as the eigenvalues of a $6$ X $6$ matrix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Equation of State Measurements on Iron Near the Melting Curve at Planetary Core Conditions by Shock and Ramp Compressions

The outer core of the Earth is composed primarily of liquid iron, and the inner core boundary is governed by the intersection of the melt line and the geotherm. While there are many studies on the thermodynamic equation of state for solid iron, the equation of state of liquid iron is relatively unexplored. In this work, we use dynamic compression to diagnose the high-pressure liquid equation of state of iron by utilizing the shock-ramp capability at Sandia National Laboratories’ Z-Machine. This technique enables measurements of material states off the Hugoniot by initially shocking samples and subsequently driving a further, shockless compression. Planetary studies benefit greatly from isentropic, off-Hugoniot experiments since they can cover pressure-temperature (P-T) conditions that are close to adiabatic profiles found in planetary interiors. We used this method to drive iron to P-T conditions similar to those of the Earth’s outer-inner core boundary, along an elevated-temperature isentrope in the liquid from 275 GPa to 400 GPa. We derive the equation of state using a hybrid backward integration – forward Lagrangian technique on particle velocity traces to determine the pressure-density history of the sample. Our results are in excellent agreement with SESAME 92141, a previously published equation of state table. With our data and previous experimental data on liquid iron we provide new information on the iron melting line and derive new parameters for a Vinet-based equation of state. The table and our parameterized equation of state are applied to provide an updated means of modeling the pressure, mass, and density of liquid iron cores in exoplanetary interiors.

58 GEOSCIENCES↗
DOE OSTI2021

An asymptotic-preserving 2D-2P relativistic Drift-Kinetic-Equation solver for runaway electron simulations in axisymmetric tokamaks

We propose an asymptotic-preserving (AP), uniformly convergent numerical scheme for the relativistic collisional Drift-Kinetic Equation (rDKE) to simulate runaway electrons in axisymmetric toroidal magnetic field geometries typical of tokamak devices. The approach is derived from an exact Green's function solution with numerical approximations of quantifiable impact, and results in a simple, two-step operator-split algorithm, consisting of a collisional Eulerian step, and a Lagrangian orbit-integration step with analytically prescribed kernels. The AP character of the approach is demonstrated by analysis of the dominant numerical errors, as well as by numerical experiments. We demonstrate the ability of the algorithm to provide accurate answers regardless of plasma collisionality on a circular axisymmetric tokamak geometry.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

(U) Marker Lagrangian Simulations using Geometry from CAD Assembly Files [Slides]

The Eulerian code PAGOSA now contains an option for the forward time integration of any user selected material in the Lagrangian frame of reference. This option is accomplished using a Multifield version of Brackbill’s FLIP plus Sulsky’s MPM. FLIP+MPM is a Marker Lagrangian scheme that is not to be confused with well known Grid Lagrangian schemes. This Marker Lagrangian method allows materials to undergo completely arbitrary deformation, up to and including fracture and separation. Using this option makes PAGOSA into a mixed frame simulation tool such that fluids can be integrated in the Eulerian frame and solids integrated in the Lagrangian frame. Boundaries between the fields are said to be ’immersed’ in the computational domain, and their nature is formulated using Multifield Theory. Each Marker in a field of FLIP+MPM material tracks the thermodynamic state of a small (but finite) piece of mass. Initiation of the Markers using the geometry and material information from CAD Assembly files is the subject of the talk. The ease and speed with which the dynamics of the assembly can be studied is demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A sharp interface Lagrangian-Eulerian method for rigid-body fluid-structure interaction

Herein this paper introduces a sharp interface method to simulate fluid-structure interaction (FSI) involving rigid bodies immersed in viscous incompressible fluids. The capabilities of this methodology are benchmarked using a range of test cases and demonstrated using large-scale models of biomedical FSI. The numerical approach developed herein, which we refer to as an immersed Lagrangian-Eulerian (ILE) method, integrates aspects of partitioned and immersed FSI formulations by solving separate momentum equations for the fluid and solid subdomains, as in a partitioned formulation, while also using non-conforming discretizations of the dynamic fluid and structure regions, as in an immersed formulation. A simple Dirichlet-Neumann coupling scheme is used, in which the motion of the immersed solid is driven by fluid traction forces evaluated along the fluid-structure interface, and the motion of the fluid along that interface is constrained to match the solid velocity and thereby satisfy the no-slip condition. To develop a practical numerical method, we adopt a penalty approach that approximately imposes the no-slip condition along the fluid-structure interface. In the coupling strategy, a separate discretization of the fluid-structure interface is tethered to the volumetric solid mesh via stiff spring-like penalty forces. Our fluid-structure coupling scheme relies on an immersed interface method (IIM) for discrete geometries, which enables the accurate determination of both velocities and stresses along complex internal interfaces. Numerical methods for FSI can suffer from instabilities related to the added mass effect, but computational tests indicate that the methodology introduced here remains stable for selected test cases across a broad range of solid-fluid mass density ratios, including extremely small, nearly equal, equal, and large density ratios. Biomedical FSI demonstration cases include results obtained using this method to simulate the dynamics of a bileaflet mechanical heart valve in a pulse duplicator, and to model transport of blood clots in a patient-averaged anatomical model of the inferior vena cava.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A multiphase flow model of water droplets dielectrophoretic-induced air dehumidification phenomena

Air humidity in indoor spaces plays a critical role in human comfort and health. Dehumidification systems are used for building humidity controls, but they can take significant energy consumption, especially in geographic locations with high outdoor humidity and warm climates. Consequently, there is a growing demand for innovative dehumidification processes that consume minimal energy. Dielectrophoretic air dehumidification represents one such promising approach. However, it has not garnered significant attention due to the absence of engineering models and simulation tools capable of evaluating its performance and limitations at large-scale airflows. A new numerical multiphase CFD model, which is also experimentally validated, is developed in a customized Reacting Foam solver based on OpenFOAM® version 9. The newly developed model seeks to decrease substantial energy consumption and lower costs by leveraging the dielectrophoretic phenomenon to regulate moisture levels in the air. The solver integrates a hybrid Eulerian-Lagrangian framework to track the droplet's trajectory and growth rate while solving the continuum equations for the moist air. An electrospray produces electrically charged droplets, which grow during their in-flight trajectories as water vapor condenses onto their surfaces. The role of electrostatic forces in promoting vapor condensation within a high-gradient electrical field is investigated, and the dielectrophoretic vapor nucleation process on charged water droplets is discussed. The CFD model was validated against results from the literature and from proof-of-concept experiments conducted by the authors, which showed a 2 % air dehumidification with a single electrospray and airflow rate of 5 cubic feet per minute. The simulation results indicated that augmenting the number of electrically charged spray droplets increased the dehumidification of the air to 25 %. The initial mean droplet diameter, the orientation of the injector and relative humidity significantly influence the assessment of dehumidification. As a result, scaling up this approach to larger airflow volumes is identified as a potential future research direction.

42 ENGINEERING↗
DOE OSTI2023

Numerical Analysis of Regular Material Point Method and its Application to Multiphase Flows

The material point method (MPM) is gaining wide popularity in engineering research to model and simulate complex multiphase flow dynamics. The method relies on solving the governing equations of motion and transport in a Lagrangian framework using particles also known as material points. The fluid and kinematic properties are stored on the material points while the spatial gradient calculation and temporal integration are performed on a background grid. This Lagrangian framework allows for large deformations, easy integration of constitutive models, and direct import of complex geometries as particles. However, despite their increasing popularity, very few studies have addressed the issues of numerical resolution and stability of MPM techniques. The presence of additional factors such as the number of material points-per-cell, the location of the material points, the CFL-like condition used in time update, and the grid shape functions also increase the complexity of the error analysis when compared to other finite element methods. In this presentation, we analyze the various forms of error incurred in the application of MPM to continuum mechanics and multiphase flows. The effect of the previously mentioned factors on the error dynamics is studied. The application of these principles to canonical and industrial problems is also presented.

high pressure reverse osmosis↗
DOE OSTI2020

Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation

It is shown how the electronic equations of motion in extended Lagrangian Born–Oppenheimer molecular dynamics simulations can be integrated using low-rank approximations of the inverse Jacobian kernel. This kernel determines the metric tensor in the harmonic oscillator extension of the Lagrangian that drives the evolution of the electronic degrees of freedom. The proposed kernel approximation is derived from a pseudoinverse of a low-rank estimate of the Jacobian, which is expressed in terms of a generalized set of directional derivatives with directions that are given from a Krylov subspace approximation. The approach allows a tunable and adaptive approximation that can take advantage of efficient preconditioning techniques. The proposed kernel approximation for the integration of the electronic equations of motion makes it possible to apply extended Lagrangian first-principles molecular dynamics simulations to a broader range of problems, including reactive chemical systems with numerically sensitive and unsteady charge solutions. This can be achieved without requiring exact full calculations of the inverse Jacobian kernel in each time step or relying on iterative non-linear self-consistent field optimization of the electronic ground state prior to the force evaluations as in regular direct Born–Oppenheimer molecular dynamics. We note the low-rank approximation of the Jacobian is directly related to Broyden’s class of quasi-Newton algorithms and Jacobian-free Newton–Krylov methods and provides a complementary formulation for the solution of nonlinear systems of equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Global symmetry and integral constraint on superconformal lines in four dimensions

We study properties of point-like impurities preserving flavor symmetry and supersymmetry in four-dimensional 𝒩 = 2 field theories. At large distances, such impurities are described by half-BPS superconformal line defects. By working in the AdS 2 × S 2 conformal frame, we develop a novel and simpler way of deriving the superconformal Ward identities relating the various two-point functions of flavor current multiplet operators in the presence of the defect. We use these relations to simplify a certain integrated two-point function of flavor current multiplet operators that, in Lagrangian theories, can be computed using supersymmetric localization. The simplification gives an integral constraint on the two-point function of the flavor current multiplet superconformal primary with trivial integration measure in the AdS 2 × S 2 conformal frame. We provide several consistency checks on our Ward identities.

extended supersymmetry↗
DOE OSTI2020

hi_class background evolution, initial conditions and approximation schemes

Cosmological datasets have great potential to elucidate the nature of dark energy and test gravity on the largest scales available to observation. Theoretical predictions can be computed with hi_class (www.hiclass-code.net), an accurate, fast and flexible code for linear cosmology, incorporating a wide range of dark energy theories and modifications to general relativity. We introduce three new functionalities into hi_class: (1) Support for models based on covariant Lagrangians, including a constraint-preserving integration scheme for the background evolution and a series of worked-out examples: Galileon, nKGB, quintessence (monomial, tracker) and Brans-Dicke. (2) Consistent initial conditions for the scalar-field perturbations in the deep radiation era, identifying the conditions under which modified-gravity isocurvature perturbations may grow faster than adiabatic modes leading to a loss of predictivity. (3) An automated quasistatic approximation scheme allowing order-of-magnitude improvement in computing performance without sacrificing accuracy for wide classes of models. These enhancements bring the treatment of dark energy and modified gravity models to the level of detail comparable to software tools restricted to standard $\Lambda$CDM cosmologies. Finally, the hi_class code is publicly available (https://github.com/miguelzuma/hi_class_public), ready to explore current data and prepare for next-generation experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Gluing. Part I. Integrals and symmetries

We review some aspects of the cutting and gluing law in local quantum field theory (QFT) and study it from a new point of view. In particular, we emphasize the description of gluing by a path integral over a space of polarized boundary conditions, which are given by leaves of some Lagrangian foliation in the phase space. We think of this path integral as a non-local (d – 1)-dimensional gluing theory associated to the parent local d-dimensional QFT. This is a novel point of view paving the way for applications of the standard QFT techniques (that do not rely on locality) to the gluing theory. We describe various properties of this procedure and spell out conditions under which symmetries of the parent theory lead to symmetries of the gluing theory. The purpose of this paper is to set up a playground for the companion paper where these techniques are applied to obtain new results in supersymmetric theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Simulation of Reverse Osmosis Membrane Compaction Using Material Point Method

Reverse Osmosis (RO) is a promising technology to address the impending water-crisis in the upcoming decades. RO at high salinities and high pressures is challenging due to membrane compaction that changes its porosity and permeability. In this study, we present a simulation methodology for membrane structural mechanics to understand pore size distribution and permeability variations under high pressure. We use the material point method (MPM), that solves the solid mechanics equations in a Lagrangian framework. MPM provides many features that make it well-suited for simulating mesoporous membranes. The Lagrangian framework allows for large deformations, easy integration of constitutive models and direct import of complex geometries as particles. The spatial discretization in our MPM solver is achieved using linear or cubic-spline shape functions while the time integration is carried out using the explicit Euler method. A series of images containing detailed pore structures obtained from X-ray tomography is first converted to a collection of material points. Compressive loads are applied to the top layer of the membrane to simulate the application of pressure. The membrane deformation and pore size distribution before and after load application are reported and compared with the experimental measurements. The presentation discusses the numerical methods used, the performance of the solver on high-performance computing machines, and the results of membrane compact in detail.

compaction↗
DOE OSTI2022

Demonstrating the viability of Lagrangian in situ reduction on supercomputers

Performing exploratory analysis and visualization of large-scale time-varying computational science applications is challenging due to inaccuracies that arise from under-resolved data. In recent years, Lagrangian representations of the vector field computed using in situ processing are being increasingly researched and have emerged as a potential solution to enable exploration. However, prior works have offered limited estimates of the encumbrance on the simulation code as they consider “theoretical” in situ environments. Further, the effectiveness of this approach varies based on the nature of the vector field, benefitting from an in-depth investigation for each application area. With this study, an extended version of Sane et al. (2021), we contribute an evaluation of Lagrangian analysis viability and efficacy for simulation codes executing at scale on a supercomputer. We investigated previously unexplored cosmology and seismology applications as well as conducted a performance benchmarking study by using a hydrodynamics mini-application targeting exascale computing. Here, to inform encumbrance, we integrated in situ infrastructure with simulation codes, and evaluated Lagrangian in situ reduction in representative homogeneous and heterogeneous HPC environments. To inform post hoc accuracy, we conducted a statistical analysis across a range of spatiotemporal configurations as well as a qualitative evaluation. Additionally, our study contributes cost estimates for distributed-memory post hoc reconstruction. In all, we demonstrate viability for each application — data reduction to less than 1% of the total data via Lagrangian representations, while maintaining accurate reconstruction and requiring under 10% of total execution time in over 90% of our experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Classical integrability of root-$T\overline{T}$ flows

The root-$T\overline{T}$ flow was recently introduced as a universal and classically marginal deformation of any two-dimensional translation-invariant field theory. The flow commutes with the (irrelevant) $T\overline{T}$ flow, and it can be integrated explicitly for a large class of actions, leading to nonanalytic Lagrangians reminiscent of the four-dimensional modified-Maxwell theory (ModMax). It is not a priori obvious whether the root-$T\overline{T}$ flow preserves integrability, as is the case for the $T\overline{T}$ flow. In this paper we demonstrate that this is the case for a large class of classical models by explicitly constructing a deformed Lax connection. We discuss the principal chiral model and the nonlinear sigma models on symmetric and semisymmetric spaces, without or with the Wess-Zumino term. We also construct Lax connections for the two-parameter families of theories deformed by both root-$T\overline{T}$ and $T\overline{T}$ for all of these models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Slow manifolds of classical Pauli particle enable structure-preserving geometric algorithms for guiding center dynamics

Since variational symplectic integrators for the guiding center was proposed, structure-preserving geometric algorithms have become an active research field in plasma physics. We found that the slow manifolds of the classical Pauli particle enable a family of structure-preserving geometric algorithms for guiding center dynamics with long-term stability and accuracy. This discovery overcomes the difficulty associated with the unstable parasitic modes for variational symplectic integrators when applied to the degenerate guiding center Lagrangian. It is a pleasant surprise that Pauli's Hamiltonian for electrons, which predated the Dirac equation and marks the beginning of particle physics, reappears in classical physics as an effective algorithm for solving an important plasma physics problem. This technique is applicable to other degenerate Lagrangians reduced from regular Lagrangians.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

QES-Plume v1.0: a Lagrangian dispersion model

Low-cost simulations providing accurate predictions of transport of airborne material in urban areas, vegetative canopies, and complex terrain are demanding because of the small-scale heterogeneity of the features influencing the mean flow and turbulence fields. Common models used to predict turbulent transport of passive scalars are based on the Lagrangian stochastic dispersion model. The Quick Environmental Simulation (QES) tool is a low-computational-cost framework developed to provide high-resolution wind and concentration fields in a variety of complex atmospheric-boundary-layer environments. Part of the framework, QES-Plume, is a Lagrangian dispersion code that uses a time-implicit integration scheme to solve the generalized Langevin equations which require mean flow and turbulence fields. Here, QES-Plume is driven by QES-Winds, a 3D fast-response model that computes mass-consistent wind fields around buildings, vegetation, and hills using empirical parameterizations, and QES-Turb, a local-mixing-length turbulence model. In this paper, the particle dispersion model is presented and validated against analytical solutions to examine QES-Plume’s performance under idealized conditions. In particular, QES-Plume is evaluated against a classical Gaussian plume model for an elevated continuous point-source release in uniform flow, the Lagrangian scaling of dispersion in isotropic turbulence, and a non-Gaussian plume model for an elevated continuous point-source release in a power-law boundary-layer flow. In these cases, QES-Plume yields a maximum relative error below 6 % when compared with analytical solutions. In addition, the model is tested against wind-tunnel data for a uniform array of cubical buildings. QES-Plume exhibits good agreement with the experiment with 99 % of matched zeros and 59 % of the predicted concentrations falling within a factor of 2 of the experimental concentrations. Furthermore, results also emphasize the importance of using high-quality turbulence models for particle dispersion in complex environments. Finally, QES-Plume demonstrates excellent computational performance.

58 GEOSCIENCES↗