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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Matter coupling in partially constrained vielbein formulation of massive gravity

We consider a linear effective vielbein matter coupling without introducing the Boulware-Deser ghost in ghost-free massive gravity. This is achieved in the partially constrained vielbein formulation. We first introduce the formalism and prove the absence of ghost at all scales. As next we investigate the cosmological application of this coupling in this new formulation. We show that even if the background evolution accords with the metric formulation, the perturbations display important different features in the partially constrained vielbein formulation. We study the cosmological perturbations of the two branches of solutions separately. The tensor perturbations coincide with those in the metric formulation. Concerning the vector and scalar perturbations, the requirement of absence of ghost and gradient instabilities yields slightly different allowed parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

On Mixed-Integer Programming Formulations for the Unit Commitment Problem

We provide a comprehensive overview of mixed-integer programming formulations for the unit commitment (UC) problem. UC formulations have been an especially active area of research over the past 12 years due to their practical importance in power grid operations, and this paper serves as a capstone for this line of work. We additionally provide publicly available reference implementations of all formulations examined. We computationally test existing and novel UC formulations on a suite of instances drawn from both academic and real-world data sources. Driven by our computational experience from this and previous work, we contribute some additional formulations for both generator production upper bounds and piecewise linear production costs. By composing new UC formulations using existing components found in the literature and new components introduced in this paper, we demonstrate that performance can be significantly improved—and in the process, we identify a new state-of-the-art UC formulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Hydrodynamic description of an unmagnetized plasma with multiple ion species. I. General formulation

A generalization of the Braginskii ion fluid description [S. I. Braginskii, Sov. Phys. JETP 6, 358 (1958)] to the case of an unmagnetized collisional plasma with multiple ion species is presented. An asymptotic expansion in the ion Knudsen number is used to derive the individual ion species continuity, as well as the total ion mass density, momentum, and energy evolution equations accurate through the second order. Expressions for the individual ion species drift velocities with respect to the center of mass reference frame, as well as for the total ion heat flux and viscosity, which are required to close the fluid equations, are evaluated in terms of the first-order corrections to the lowest order Maxwellian ion velocity distribution functions. A variational formulation for evaluating such corrections and its relation to the plasma entropy are presented. Employing trial functions for the corrections, written in terms of expansions in generalized Laguerre polynomials, and maximizing the resulting functionals produces two systems of linear equations (for “vector” and “tensor” portions of the corrections) for the expansion coefficients. A general matrix formulation of the linear systems as well as expressions for the resulting transport fluxes are presented in forms convenient for numerical implementation. The general formulation is employed in the companion paper [A. N. Simakov and K. Molvig, Hydrodynamic description of an unmagnetized plasma with multiple ion species. II. Two and three ion species plasmas, submitted to Phys. Plasmas (2015)] to evaluate the individual ion drift velocities and the total ion heat flux and viscosity for specific cases of two and three ion species plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

A Particle-in-Cell Method for Plasmas with a Generalized Momentum Formulation, Part I: Model Formulation

Here, this paper formulates a new particle-in-cell method for the Vlasov–Maxwell system. Under the Lorenz gauge condition, Maxwell’s equations for the electromagnetic fields can be written as a collection of scalar and vector wave equations. The use of potentials for the fields motivates the adoption of a Hamiltonian formulation for particles that employs the generalized (conjugate) momentum. A notable advantage offered by the Hamiltonian formulation is the elimination of time derivatives in the Lorenz gauge formulation that are required by the standard Newton–Lorentz treatment of the particles. This allows the fields to retain the full time-accuracy guaranteed by the field solver. The resulting updates for particles require only knowledge of the fields and their spatial derivatives. An analytical method for constructing these spatial derivatives is presented that exploits the underlying integral solution used in the field solver for the wave equations. Moreover, these derivatives are demonstrated to converge at the same rate as the fields in both time and space. The Method of Lines Transpose field solver we consider in this work is globally first-order accurate in time and high-order accurate in space (e.g., fourth- and fifth-order) and belongs to a larger class of methods which are unconditionally stable, can address geometry, and leverage $\mathcal {O}(N)$ fast summation methods for efficiency. We demonstrate the method on several well-established benchmark problems on bounded domains, including a plasma sheath as well as a relativistic particle beam. The efficacy of the proposed formulation is established by comparing with a second-order accurate finite-difference time-domain method that employs a leapfrog time advance for particles and a charge conserving map suitable for bounded domains. The new method shows mesh-independent numerical heating properties even in cases where the plasma Debye length is smaller than the grid spacing. This is an important feature of the new method for problems defined on bounded domains, because it permits the use of coarser grids in space in the representation of the fields. Such a capability has significant implications for the simulation of plasmas in bounded domains with complex geometry, where the ratio between the largest and smallest cells can vary significantly. The use of high-order spatial approximations in the new method also means that fewer grid points are required in order to achieve a fixed accuracy. Our results also suggest that the new method can be used with fewer simulation particles per cell compared to the benchmark explicit method, which permits further computational savings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Hydro-chemo-mechanical phase field formulation for corrosion induced cracking in reinforced concrete

Steel corrosion induced cracking in reinforced concrete structures is often caused by volumetric straining at the steel-concrete interface. This volumetric strain is mainly controlled by the rate of generation of corrosion product, which depends on the diffusion of Cl{sup −} and dissolved O{sub 2} as well as the chemical reaction at the steel-concrete interface. While many numerical modeling techniques have been proposed to tackle this complex phenomenon, most have been limited to using staggered solution schemes, where the diffusion, chemical reaction, mechanical strain, and crack fields are solved for separately. Unfortunately, such approaches introduce numerical errors that can lead to unrealistic predictions. Therefore, a coupled solution, is needed to remove the formulation induced errors and understand this complex phenomenon. To provide a unifying solution framework for corrosion induced cracking in reinforced concrete, a phase field formulation is presented and implemented with FEM algorithms. The governing equations are derived from the system's free energy and Fick's law of diffusion. The proposed formulation was first validated in 1D by comparing the modeling results with the semi-analytical solution approximated via Laurent series to avoid singularities in the complex domain. 2D plane strain solutions to the embedded rebar undergoing corrosion induced cracking with pre-cracks are also presented and compared with the approximated solutions from linear elastic fracture mechanics theory (LEFM). The modeling of crack propagation enabled by the proposed formulation is also presented along with parametric studies to reveal the roles of the fracture toughness and permeability of the concrete on the corrosion induced cracking. A case study was also conducted on H-pile steel with concrete jackets to demonstrate the feasibility of modeling corrosion induced fracture in reinforced concrete structures with complex steel-concrete interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A Sparse Tableau Formulation for Node-Breaker Representations in Security-Constrained Optimal Power Flow

Realistic representations of contingencies in AC optimal power flow (ACOPF) often challenge traditional bus-branch network models. Derived from nodal analysis, such approaches represent network constraints in terms of the familiar bus admittance matrix, Ybus. A fixed Ybus is unable to represent common circuit breaker actions such as bus splitting. Work-arounds for Ybus-based analysis typically rely on topology processing, switching between different Ybus matrices depending on breaker settings. In this paper, we propose a very general node-breaker approach, employing multi-port element models and using a sparse tableau formulation (STF) for network constraints. Instead of treating breaker action as altering network topology, and hence changing the structure of Kirchhoff’s voltage law (KVL) and Kirchhoff’s current law (KCL) equations, this approach represents a breaker’s position as impacting only constraints associated with a single component, thereby maintaining fixed structure in the KVL and KCL constraints. While larger numbers of variables are required, STF proves sparser than Ybus formulations. Numerical case studies herein demonstrate that STF provides computational efficiency comparable to a Ybus-based ACOPF at the scale of several hundred buses, and lower computational cost in an example of over one thousand buses.

Park, Byungkwon (ORCID:000000033189816X)↗
DOE OSTI2019

Parametric Optimization Problem Formulation for Connected Hybrid Electric Vehicles using Neural Network based Equivalent Model

The dynamics of powertrain control systems are complicated and involve both nonlinear plant model and control functionalities, albeit they are well defined and formulated using first principle approaches. This constitutes difficulties in exploring implementable optimal tuning rules for some selected control parameters using vehicle-to-vehicle (V2V) communications. This paper presents a way to use neural networks (NN) to represent the problem of parameter tuning for optimizing fuel consumption. For this purpose, physical modelling and validation have been firstly performed for the closed loop powertrain system of the concerned vehicle for some given driving cycles. This is then followed by the sensitivity analysis that selects most influential control parameters to optimize. Using the data generated from the obtained physical models, an equivalent NN formulation has finally been obtained that gives simple yet unified objectives and constraints ready to be used to solve the optimization problem that produces optimal tuning rules for the selected control parameters to minimize fuel consumption.

Parameter optimization, V2X, Powertrain modeling↗
DOE OSTI2016

A well-posed and stable stochastic Galerkin formulation of the incompressible Navier–Stokes equations with random data

We present a well-posed stochastic Galerkin formulation of the incompressible Navier–Stokes equations with uncertainty in model parameters or the initial and boundary conditions. The stochastic Galerkin method involves representation of the solution through generalized polynomial chaos expansion and projection of the governing equations onto stochastic basis functions, resulting in an extended system of equations. A relatively low-order generalized polynomial chaos expansion is sufficient to capture the stochastic solution for the problem considered. We derive boundary conditions for the continuous form of the stochastic Galerkin formulation of the velocity and pressure equations. The resulting problem formulation leads to an energy estimate for the divergence. With suitable boundary data on the pressure and velocity, the energy estimate implies zero divergence of the velocity field. Based on the analysis of the continuous equations, we present a semi-discretized system where the spatial derivatives are approximated using finite difference operators with a summation-by-parts property. With a suitable choice of dissipative boundary conditions imposed weakly through penalty terms, the semi-discrete scheme is shown to be stable. Numerical experiments in the laminar flow regime corroborate the theoretical results and we obtain high-order accurate results for the solution variables and the velocity divergence converges to zero as the mesh is refined.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Study of Different Formulations for the Multiperiod Blending Problem Applied to Lithium Recovery from Produced Water

We present several formulations to solve the MPBP for the recovery of REE/CMs from produced water and propose a decomposition approach thatleverages strategies in general disjunctive programming to enhance its performance. We compare these proposed formulations/strategies via two illustrative case studies on recovering lithium from a network of produced water sources.

Ovalle, Daniel↗
DOE OSTI2016

Nonlinear electromagnetic formulation for particle-in-cell simulation of lower hybrid waves in toroidal geometry

An electromagnetic particle simulation model has been formulated and verified for nonlinear processes of lower hybrid (LH) waves in fusion plasmas. Electron dynamics are described by the drift kinetic equation using either kinetic momentum or canonical momentum. Ion dynamics are treated as the fluid system or by the Vlasov equation. Compressible magnetic perturbation is retained to simulate both the fast and slow LH waves. Numerical properties are greatly improved by using the electron continuity equation to enforce the consistency between electrostatic potential and vector potential, and by using the importance sampling scheme. The simulation model has been implemented in the gyrokinetic toroidal code (GTC), and verified for the dispersion relation and nonlinear particle trapping of the electromagnetic LH waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Variational formulations of guiding-center Vlasov-Maxwell theory

The variational formulations of guiding-center Vlasov-Maxwell theory based on Lagrange, Euler, and Euler-Poincaré variational principles are presented. Each variational principle yields a different approach to deriving guiding-center polarization and magnetization effects into the guiding-center Maxwell equations. The conservation laws of energy, momentum, and angular momentum are also derived by Noether method, where the guiding-center stress tensor is now shown to be explicitly symmetric.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction

In this paper we introduce two size consistent forms of the non-orthogonal configuration interaction with second-order Møller-Plesset perturbation theory method, NOCI-MP2. We show that the original NOCI-MP2 formulation [S. R. Yost, T. Kowalczyk, and T. VanVoorh, J. Chem. Phys. 193, 174104 (2013)], which is a perturb-then-diagonalize multi-reference method, is not size consistent. We also show that this causes significant errors in large systems like the linear acenes. By contrast, the size consistent versions of the method give satisfactory results for singlet and triplet excited states when compared to other multi-reference methods that include dynamic correlation. For NOCI-MP2 however, the number of required determinants to yield similar levels of accuracy is significantly smaller. These results show the promise of the NOCI-MP2 method, though work still needs to be done in creating a more consistent black-box approach to computing the determinants that comprise the many-electron NOCI basis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A time-dependent neutron transport method of characteristics formulation with time derivative propagation

A new time-dependent Method of Characteristics (MOC) formulation for nuclear reactor kinetics was developed utilizing angular flux time-derivative propagation. This method avoids the requirement of storing the angular flux at previous points in time to represent a discretized time derivative; instead, an equation for the angular flux time derivative along 1D spatial characteristics is derived and solved concurrently with the 1D transport characteristic equation. This approach allows the angular flux time derivative to be recast principally in terms of the neutron source time derivatives, which are approximated to high-order accuracy using the backward differentiation formula (BDF). This approach, called Source Derivative Propagation (SDP), drastically reduces the memory requirements of time-dependent MOC relative to methods that require storing the angular flux. An SDP method was developed for 2D and 3D applications and implemented in the computer code DeCART in 2D. DeCART was used to model two reactor transient benchmarks: a modified TWIGL problem and a C5G7 transient. The SDP method accurately and efficiently replicated the solution of the conventional time-dependent MOC method using two orders of magnitude less memory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide [Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure]

Novel 2D materials, e.g., graphene oxide (GO), are attractive building blocks in the design of advanced materials due to their reactive chemistry, which can enhance interfacial interactions while providing good in-plane mechanical properties. Recent studies have hypothesized that the randomly distributed two-phase microstructure of GO, which arises due to its oxidized chemistry, leads to differences in nano- vs meso–scale mechanical responses. However, this effect has not been carefully studied using molecular dynamics due to computational limitations. Herein, a continuum mechanics model, formulated based on density functional based tight binding (DFTB) constitutive results for GO nano-flakes, is establish for capturing the effect of oxidation patterns on the material mechanical properties. GO is idealized as a continuum heterogeneous two-phase material, where the mechanical response of each phase, graphitic and oxidized, is informed from DFTB simulations. A finite element implementation of the model is validated via MD simulations and then used to investigate the existence of GO representative volume elements (RVE). We find that for the studied GO, an RVE behavior arises for monolayer sizes in excess to 40 nm. Moreover, we reveal that the response of monolayers with two main different functional chemistries, epoxide-rich and hydroxyl–rich, present distinct differences in mechanical behavior. In addition, we explored the role of defect density in GO, and validate the applicability of the model to larger length scales by predicting membrane deflection behavior, in close agreement with previous experimental and theoretical observations. As such the work presents a reduced order modeling framework applicable in the study of mechanical properties and deformation mechanisms in 2D multiphase materials.

36 MATERIALS SCIENCE↗