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DOE OSTI2021

Gauge invariance of light-matter interactions in first-principle tight-binding models

In this work, we study the different ways of introducing light-matter interaction in first-principle tight-binding (TB) models. The standard way of describing optical properties is the velocity gauge, defined by linear coupling to the vector potential. In finite systems a transformation to represent the electromagnetic radiation by the electric field instead is possible, albeit subtleties arise in periodic systems. The resulting dipole gauge is a multi-orbital generalization of the Peierls substitution. In this work we investigate the accuracy for both pathways, with particular emphasis on gauge invariance, for TB models constructed from maximally localized Wannier functions. This approach accurately captures the light-matter interaction close to the Fermi level. Focusing on paradigmatic two-dimensional materials, we construct first-principle models and calculate the response to electromagnetic fields in linear response and for strong excitations. Benchmarks against fully converged first-principle calculations allow for ascertaining the accuracy of the TB models. We find that the dipole gauge provides a more accurate description than the velocity gauge in all cases. The main deficiency of the velocity gauge is an imperfect cancellation of paramagnetic and diamagnetic current. Formulating a corresponding sum rule however provides a way to explicitly enforce this cancellation. This procedure corrects the TB models in the velocity gauge, yielding excellent agreement with dipole gauge and thus restoring gauge invariance.

2-dimensional systems↗

DOE OSTI2025

A Secondary Control Framework for Microgrid Interoperability With Vendor-Agnostic Grid-Forming Units: Design, Implementation, and Demonstration via Large-Scale Hardware Setup

The reliable operation of islanded microgrids increasingly depends on secondary controls that restore voltage and frequency to nominal values and ensure accurate active and reactive power sharing. Centralized secondary control architectures achieve high accuracy through global coordination at the cost of single-point failures and limited scalability compared with decentralized/distributed approaches. But a critical gap remains in addressing the interoperability and vendor-agnostic operation of secondary controls in real-world microgrids where heterogeneous diesel generator(s) and grid-forming (GFM) inverter(s) from multiple manufacturers always coexist. Practical and vendor-agnostic interoperability guidelines for the secondary control architecture of microgrids with multiple GFM units have not yet been developed; therefore, this paper proposes an interoperable and vendor-agnostic secondary control framework that operates seamlessly across GFM units from different vendors without relying on proprietary controls and protocols, hardware, or lock-ins. The framework leverages existing communication infrastructures (e.g., Modbus TCP/IP) to enable cost-effective deployment while addressing practical challenges, such as packet loss and quantization errors. Mitigation strategies-including data averaging, situational event-triggered control, and finite-iteration execution-are introduced to enhance reliability under real-world conditions. A generalized modeling and design framework is also presented, supported by robustness analysis to demonstrate independence from vendor-specific implementations. The proposed framework is validated through a large-scale hardware demonstration using a 3-$\phi$, 480-V, 60-Hz, 713-kVA laboratory hardware microgrid involving a heterogeneous diesel generator and multiple GFM inverters, showcasing its effectiveness in achieving stable voltage and frequency restoration and accurate power sharing under practical constraints. The results highlight the framework's potential as a scalable and practical solution for next-generation microgrids requiring openness, standard framework, and interoperability.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1977

Calculation of transonic potential flowfields about complex, three-dimensional configurations

Methods for extending iterative, finite-difference calculations of transonic potential flowfields to complex three-dimensional configurations are discussed. One particularly attractive approach is to use relatively simple conformal mappings in combination with shearing transformations to generate computational domains that are nearly-conformally mapped from the physical space in one family of coordinate surfaces, and which map the complex boundaries to grid surfaces. The application of such a method to a general wing-body combination or to a multi-bladed fan is discussed. A transformation to map the wing-fuselage or fan-hub combination to a convenient computational domain is proposed. The transformation is useful in its own right for treating the two-dimensional problems of flow past a profile in a wind tunnel or through a cascade. Some results of preliminary calculations are presented.

Caughey, D. A.↗

NASA NTRS1989

Numerical simulation of axisymmetric turbulent flow in combustors and diffusers

Numerical studies of turbulent flow in an axisymmetric 45-deg-expansion combustor and bifurcated diffuser are presented. The Navier-Stokes equations incorporating a k-epsilon model were solved in a nonorthogonal curvilinear coordinate system. A zonal-grid method, where the flow field was divided into several subsections, was developed. This approach permitted different computational schemes to be used in the various zones. In addition, grid generation was made a more simple task. Boundary overlap and interpolating techniques were used, and an adjustment of the flow variables was required to assure conservation of mass flux. Three finite-differencing methods (hybrid, quadratic upwind, and skew upwind) were used to represent the convection terms. Results were compared with existing experimental data. In general, good agreement between predicted and measured values was obtained.

Yung, Chain-Nan↗

NASA NTRS2003

Nonlinear Aeroacoustics Computations by the Space-Time CE/SE Method

The Space-Time Conservation Element and Solution Element Method, or CE/SE Method for short, is a recently developed numerical method for conservation laws. Despite its second order accuracy in space and time, it possesses low dispersion errors and low dissipation. The method is robust enough to cover a wide range of compressible flows: from weak linear acoustic waves to strong discontinuous waves (shocks). An outstanding feature of the CE/SE scheme is its truly multi-dimensional, simple but effective non-reflecting boundary condition (NRBC), which is particularly valuable for computational aeroacoustics (CAA). In nature, the method may be categorized as a finite volume method, where the conservation element (CE) is equivalent to a finite control volume (or cell) and the solution element (SE) can be understood as the cell interface. However, due to its careful treatment of the surface fluxes and geometry, it is different from the existing schemes. Currently, the CE/SE scheme has been developed to a matured stage that a 3-D unstructured CE/SE Navier-Stokes solver is already available. However, in the present review paper, as a general introduction to the CE/SE method, only the 2-D unstructured Euler CE/SE solver is chosen and sketched in section 2. Then applications of the 2-D and 3-D CE/SE schemes to linear, and in particular, nonlinear aeroacoustics are depicted in sections 3, 4, and 5 to demonstrate its robustness and capability.

Loh, Ching Y.↗

NASA NTRS1985

A comparison of finite volume flux vector splittings for the Euler equations

A comparison is made between the computational results of the Steger-Warming (1981) and van Leer (1982) flux splitting methods, which have been applied in generalized coordinates to quasi-one-dimensional transonic flow in a nozzle and two-dimensional subsonic, transonic, and supersonic flow over airfoils. The latter splitting method leads to higher convergence rates and a sharper representation of shocks in the transition region. The second-order accurate, one-sided-difference model is extended to a third-order, upwind-biased model with only small additional computational effort.

Anderson, W. K.↗

DOE OSTI2017

Modeling of wave processes in blocky media with porous and fluid-saturated interlayers

The wave processes in blocky media are analyzed by applying different mathematical models, wherein the elastic blocks interact with each other via pliant interlayers with the complex mechanical properties. Four versions of constitutive equations are considered. In the first version, an elastic interaction between the blocks is simulated within the framework of linear elasticity theory, and the model of elastic–plastic interlayers is constructed to take into account the appearance of irreversible deformation of interlayers at short time intervals. In the second one, the effects of viscoelastic shear in the interblock interlayers are taken into the consideration using the Poynting–Thomson rheological scheme. In the third option, the model of an elastic porous material is used in the interlayers, where the pores collapse if an abrupt compressive stress is applied. In the fourth case, the model of a fluid-saturated material with open pores is examined based on Biot's equations. The collapse of pores is modeled by the generalized rheological approach, wherein the mechanical properties of a material are simulated using four rheological elements. Three of them are the traditional elastic, viscous and plastic elements, the fourth element is the so-called rigid contact, which is used to describe the behavior of materials with the different resistance to tension and compression. It was shown that the thermodynamically consistent model is provided, which means that the energy balance equation is fulfilled for an entire blocky structure, where the kinetic and potential energy of the system is the sum of the kinetic and potential energies of the blocks and interlayers. Under numerical implementation of the interlayers models, the dissipationless finite difference Ivanov's method was used. The splitting method by spatial variables in the combination with the Godunov gap decay scheme was applied in the blocks. As a result, robust and stable computational algorithms are built and tested. Using MPI technology, the parallel software was designed for the modeling of wave processes in 2D setting. The numerical results are presented, discussed and future studies are outlined. - Highlights: • We model the propagation of waves in a blocky medium with compliant interlayers. • Models of porous and fluid saturated interlayers are proposed using Biot's approach. • A parallel computational algorithm is developed for supercomputers of cluster type. • Problems of instant rotation of central and boundary blocks are solved numerically. • Wave motions are compared in the cases of elastic and fluid-saturated interlayers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Inverse design for waveguide dispersion with a differentiable mode solver

Inverse design of optical components based on adjoint sensitivity analysis has the potential to address the most challenging photonic engineering problems. However, existing inverse design tools based on finite-difference-time-domain (FDTD) models are poorly suited for optimizing waveguide modes for adiabatic transformation or perturbative coupling, which lies at the heart of many important photonic devices. Among these, dispersion engineering of optical waveguides is especially challenging in ultrafast and nonlinear optical applications involving broad optical bandwidths and frequency-dependent anisotropic dielectric material response. In this work, we develop gradient back-propagation through a general-purpose electromagnetic eigenmode solver and use it to demonstrate waveguide dispersion optimization for second harmonic generation with maximized phase-matching bandwidth. This optimization of three design parameters converges in eight steps, reducing the computational cost of optimization by ∼100x compared to exhaustive search and identifying new designs for broadband optical frequency doubling of laser sources in the 1.3–1.4 µm wavelength range. Furthermore, we demonstrate that the computational cost of gradient back-propagation is independent of the number of parameters, as required for optimization of complex geometries. This technique enables practical inverse design for a broad range of previously intractable photonic devices.

Gray, Dodd (ORCID:000000030469599X)↗

NASA NTRS1990

Computational results for flows over 2-D ramp and 3-D obstacle with an upwind Navier-Stokes solver

An implicit, finite-difference, upwind, full Navier-Stokes solver was applied to supersonic/hypersonic flows over two-dimensional ramps and three-dimensional obstacle. Some of the computed results are presented. The numerical scheme used in the study is an implicit, spacially second order accurate, upwind, LU-ADI scheme based on Roe's approximate Reimann solver with MUSCL differencing of Van Leer. An algebraic grid generation scheme based on generalized interpolation scheme was used in generating the grids for the various 2-D and 3-D problems.

Venkatapathy, Ethiraj↗

NASA NTRS1991

Computational results for 2-D and 3-D ramp flows with an upwind Navier-Stokes solver

An implicit, finite-difference, upwind, full Navier-Stokes solver was applied to supersonic/hypersonic flows over two-dimensional ramps and three-dimensional obstacle. Some of the computed results are presented. The numerical scheme used in the study is an implicit, spatially second order accurate, upwind, LU-ADI scheme based on Roe's approximate Reimann solver with MUSCL differencing of Van Leer. An algebraic grid generation scheme based on generalized interpolation scheme was used in generating the grids for the various 2-D and 3-D problems.

Venkatapathy, Ethiraj↗

NASA NTRS2016

Design of an Electric Propulsion System for SCEPTOR

The rise of electric propulsion systems has pushed aircraft designers towards new and potentially transformative concepts. As part of this effort, NASA is leading the SCEPTOR program which aims at designing a fully electric distributed propulsion general aviation aircraft. This article highlights critical aspects of the design of SCEPTOR's propulsion system conceived at Joby Aviation in partnership with NASA, including motor electromagnetic design and optimization as well as cooling system integration. The motor is designed with a finite element based multi-objective optimization approach. This provides insight into important design tradeoffs such as mass versus efficiency, and enables a detailed quantitative comparison between different motor topologies. Secondly, a complete design and Computational Fluid Dynamics analysis of the air breathing cooling system is presented. The cooling system is fully integrated into the nacelle, contains little to no moving parts and only incurs a small drag penalty. Several concepts are considered and compared over a range of operating conditions. The study presents trade-offs between various parameters such as cooling efficiency, drag, mechanical simplicity and robustness.

SCEPTOR↗

NASA NTRSDate not supplied

Axisymmetric Two-Dimensional Modeling of No Vent Filling of a Cryogenic Tank using Generalized Fluid System Simulation Program

This paper presents preliminary analysis using a finite volume based computational method for network flow analysis for the simulation of chill and fill of a cryogenic tank. An axisymmetric two-dimensional model of a spherical tank was developed using a nodal approach. No Vent Filling (NVF) was accomplished using a Thermodynamic Vent System assisted injector where the injector was cooled by the cold gas generated by Joule-Thompson expansion of the liquid propellant. The numerical model accounts for a) different regimes of pool boiling heat transfer, b) condensation of vapor around spray droplets, and c) condensation of vapor at the interface of the cooled injector and ullage. The numerical predictions of tank pressure, filling rate, and wall temperatures were compared with the test data and one-dimensional (1D) model predictions. It was demonstrated that the axisymmetric 2D model provided a more realistic prediction than the 1D model.

Cryogenics↗

NASA NTRS1992

Runge-Kutta methods combined with compact difference schemes for the unsteady Euler equations

Recent development using compact difference schemes to solve the Navier-Stokes equations show spectral-like accuracy. A study was made of the numerical characteristics of various combinations of the Runge-Kutta (RK) methods and compact difference schemes to calculate the unsteady Euler equations. The accuracy of finite difference schemes is assessed based on the evaluations of dissipative error. The objectives are reducing the numerical damping and, at the same time, preserving numerical stability. While this approach has tremendous success solving steady flows, numerical characteristics of unsteady calculations remain largely unclear. For unsteady flows, in addition to the dissipative errors, phase velocity and harmonic content of the numerical results are of concern. As a result of the discretization procedure, the simulated unsteady flow motions actually propagate in a dispersive numerical medium. Consequently, the dispersion characteristics of the numerical schemes which relate the phase velocity and wave number may greatly impact the numerical accuracy. The aim is to assess the numerical accuracy of the simulated results. To this end, the Fourier analysis is to provide the dispersive correlations of various numerical schemes. First, a detailed investigation of the existing RK methods is carried out. A generalized form of an N-step RK method is derived. With this generalized form, the criteria are derived for the three and four-step RK methods to be third and fourth-order time accurate for the non-linear equations, e.g., flow equations. These criteria are then applied to commonly used RK methods such as Jameson's 3-step and 4-step schemes and Wray's algorithm to identify the accuracy of the methods. For the spatial discretization, compact difference schemes are presented. The schemes are formulated in the operator-type to render themselves suitable for the Fourier analyses. The performance of the numerical methods is shown by numerical examples. These examples are detailed. described. The third case is a two-dimensional simulation of a Lamb vortex in an uniform flow. This calculation provides a realistic assessment of various finite difference schemes in terms of the conservation of the vortex strength and the harmonic content after travelling a substantial distance. The numerical implementation of Giles' non-refelctive equations coupled with the characteristic equations as the boundary condition is discussed in detail. Finally, the single vortex calculation is extended to simulate vortex pairing. For the distance between two vortices less than a threshold value, numerical results show crisp resolution of the vortex merging.

Yu, Sheng-Tao↗

DOE OSTI2018

Coherence of quantum channels

We investigate the coherence of quantum channels using the Choi–Jamiołkowski isomorphism. The relation between the coherence and the purity of the channel respects a duality relation. It characterizes the allowed values of coherence when the channel has certain purity. This duality has been depicted via the coherence–purity (Co–Pu) diagrams. In particular, we study the quantum coherence of the unital and non-unital qubit channels and find out the allowed region of coherence for a fixed purity. We also study coherence of different incoherent channels, namely, incoherent operation (IO), strictly incoherent operation (SIO), physical incoherent operation (PIO) etc. Interestingly, we find that the allowed region for different incoherent operations maintains the relation PIO⊂SIO⊂IO. In fact, we find that if PIOs are coherence preserving operations (CPO), its coherence is zero otherwise it has unit coherence and unit purity. Interestingly, different kinds of qubit channels can be distinguished using the Co–Pu diagram. The unital channels generally do not create coherence whereas some nonunital can. All coherence breaking channels are shown to have zero coherence, whereas, this is not usually true for entanglement breaking channels. It turns out that the coherence preserving qubit channels have unit coherence. Although the coherence of the Choi matrix of the incoherent channels might have finite values, its subsystem contains no coherence. This indicates that the incoherent channels can either be unital or nonunital under some conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Subplane Decusping for BWRs in MPACT

Control blade cusping can introduce significant error in boiling water reactor (BWR) calculations with MPACT when blade tips fall partway within an axial method of characteristics (MOC) plane, requiring homogenization of controlled and uncontrolled regions. This work implements subplane decusping for BWRs in MPACT by enabling BWR-compatible subplane coarse mesh finite difference (CMFD) and extending the existing decusping framework to represent between-assembly control blades that insert from the bottom of the core. The method resolves axial heterogeneity on a refined subplane mesh in the low-order solve and uses the resulting subplane flux shape to form flux-volume homogenized transport cross sections for the partially rodded MOC plane. The capability is evaluated using a single physics General Electric (GE)-14 assembly and a multiphysics Peach Bottom Unit 2 Type 1 assembly (PB2T1A) with thermal hydraulic feedback. In both cases, coarse axial meshes with and without subplane decusping are compared against fine mesh reference solutions over the full range of blade withdrawal positions. Subplane decusping reduces maximum/average eigenvalue errors from 3,369/220 pcm to 303/36 pcm for GE-14 and from 6,689/585 pcm to 1,582/109 pcm for PB2T1A. Additionally, it reduces pin power root mean square errors from 5.2%/0.8% to 1.8%/0.2% for GE-14 and from 6.9%/0.6% to 2.3%/0.1% for PB2T1A. These results demonstrate an effective, practical correction for BWR blade cusping in VERA-MPACT.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

MolSym : A Python package for handling symmetry in molecular quantum chemistry

A consideration of the point group symmetry of molecules is often advantageous from a computational efficiency standpoint and sometimes necessary for the correct treatment of chemical physics problems. Many modern electronic structure software packages include a treatment of symmetry, but these are sometimes incomplete or unusable outside of that program’s environment. Therefore, we have developed the MolSym package for handling molecular symmetry and its associated functionalities to provide a platform for including symmetry in the implementation and development of other methods. Features include point group detection, molecule symmetrization, arbitrary generation of symmetry element sets and character tables, and symmetry adapted linear combinations of real spherical harmonic basis functions, Cartesian displacement coordinates, and internal coordinates. We present some of the advantages of using molecular symmetry as achieved by MolSym, particularly with respect to Hartree–Fock theory, and the reduction of finite difference displacements in gradient/Hessian computations. Furthermore, this package is designed to be easily integrated into other software development efforts and may be extended to further symmetry applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Analysis of First-Order Gratings in Silicon Photonic Waveguides

A simple thin film effective index analysis for first order gratings in Si photonic waveguides is shown to provide highly accurate results for reflected and transmitted power spectrums as long as the waveguide remains single mode and non-radiating. A cover layer can be added to the grating region of a Si photonic waveguide to increase the strength of the grating, modify transition losses from the input waveguide to the grating waveguide region, and/or modify the width of the reflectivity spectrum. For a given grating period, the peak reflection and spectral width of the reflectivity decrease as the duty cycle is decreased or increased from ~50%. For both radiating and multimode structures, the coupling between all modes, power radiated towards the superstrate (upwards), power radiated downwards (substrate) and transmitted power analyzed by Floquet-Bloch, Eigenmode Expansion and Finite Difference Time Domain methods show excellent agreement. Coupling coefficients calculated using analytic formulas are shown to be accurate only for shallow grating depths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Modeling of noise-assisted quantum transfer between donor and acceptor with finite bandwidths

We present an analytical and numerical study of noise-assisted quantum exciton (electron) transfer (ET) in a dimer consisting of donor and acceptor, modeled by interacting continuous electron bands of finite widths. We start with discrete energy levels for both bands. The interaction with the environment is modeled by a stationary stochastic process (noise) acting on all the donor and acceptor energy levels. Then, by using a continuous limit for the electron spectra, we derive integro-differential equations for the ET dynamics between the two bands. Finally, we derive from these equations rate-type differential equations for the ET dynamics. We formulate the conditions of validity of the rate-type equations. We consider different regions of parameters characterizing the widths of the donor and acceptor bands and the strength of the dimer-noise interaction. For a simplified model with a single energy level donor and a continuous acceptor band, we derive a generalized simple analytic expression and provide numerical simulations for the ET rate. They are consistent with Wigner–Weisskopf, Förster-type, and Marcus-type expressions, in their corresponding regime of parameters. For a weak dimer-noise interaction, our approach leads to the Wigner–Weisskopf ET rate, or to the Förster-type ET rate, depending on other parameters. In the limit of strong dimer-noise interaction, our approach is non-perturbative in the dimer-noise interaction constant, and it recovers the Marcus-type ET rate. Our analytic results are confirmed by numerical simulations. We demonstrate how our theoretical results are modified when both the donor and the acceptor are described by finite bands. We also show that, for a relatively wide acceptor band, the efficiency of the ET from donor to acceptor can be close to 100% for a broad range of noise amplitudes, for both 'downhill' and 'uphill' ET, for sharp and flat redox potentials, and for reasonably short times. We discuss possible applications of our approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗