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DOE OSTI2022

Polariton Dynamics in Two-Dimensional Ruddlesden–Popper Perovskites Strongly Coupled with Plasmonic Lattices

Strong coupling between light and matter can produce hybrid eigenstates known as exciton-polaritons. Although polariton dynamics are important photophysical properties, the relaxation pathways of polaritons in different coupling regimes have seen limited attention. This paper reports the dynamics of hybridized states from 2D Ruddlesden-Popper perovskites coupled to plasmonic nanoparticle lattices. The open cavity architecture of Al lattices enables the coupling strength to be modulated by varying either the lead halide perovskite film thickness or the superstrate refractive index. Both experiments and finite-difference time-domain simulations of the optical dispersion diagrams showed avoided crossings that are a signature of strong coupling. Furthermore, our analytical model also elucidated the correlation between the exciton/plasmon mixing ratio and polariton coupling strength. Using fs-transient absorption spectroscopy, we found that both the upper and lower polaritons have shorter lifetimes than the excitons and that polaritons can show faster excited state dynamics when they have access to additional energy transfer channels.

2D perovskite↗

NASA NTRS1991

Discretized Newton-relaxation solution of high resolution flux-difference split schemes

A method is presented for the implicit solution of high resolution flux-difference split schemes for which it is impractical to obtain the Jacobian matrix analytically. The method is used frequently in numerical schemes for solving nonlinear systems of equations, but apparently has not been used to date for approximating the Jacobian of the Roe numerical flux vectors. The method consists of obtaining a discretized Jacobian by using simple finite-differences of the flux vectors, and then using this discretized Jacobian in a Newton-relaxation solution method. The method is applied to both compressible and incompressible flows. Numerical results are presented that demonstrate the method works for both inviscid and viscous flows.

Whitfield, David L.↗

NASA NTRS1988

Velocity-pressure integrated versus penalty finite element methods for high Reynolds number flows

Velocity-pressure integrated and consistent penalty finite element computations of high Reynolds number, laminar flows are presented. In both of the methods, the pressure has been interpolated using linear shape functions for a triangular element. The triangular element is contained inside the bi-quadratic isoparametric element. It has been reported previously that the pressure interpolation method, when used in the velocity-pressure integrated method, yielded accurate computational results for high Reynolds number flows. It is shown that use of the same pressure interpolation method in the consistent penalty finite element method yielded accurate velocity and pressure fields which were comparable to those obtained using the velocity-pressure integrated method. Accuracy of the two finite element methods has been demonstrated by comparing the computational results with available experimental data and/or fine-grid finite difference computational results. Advantages and disadvantages of the two methods are discussed on the basis of accuracy and convergence nature. Example problems considered include a lid-driven cavity flow for Reynolds number of 10,000, a laminar backward-facing step flow, a laminar flow through a nest of cylinders, and a channel flow with an internal blockage. A finite element computer program (NSFLOW/P) for the 2-D, incompressible Navier-Stokes equations is also presented.

Kim, Sang-Wook↗

DOE OSTI2024

An unstructured body-of-revolution electromagnetic particle-in-cell algorithm with radial perfectly matched layers and dual polarizations

A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code, utilizes a set of field scalings and a coordinate mapping, reducing the Maxwell field problem in a cylindrical system to a Cartesian finite element Maxwell solver in the meridian plane. The latter obviates the cylindrical coordinate singularity in the symmetry axis. The choice of an unstructured finite element discretization enhances the geometrical flexibility of the BORPIC++ solver compared to the more traditional finite difference solvers. Symmetries in Maxwell’s equations are explored to decompose the problem into two dual polarization states with isomorphic representations that enable code reuse. The particle-in-cell scatter and gather steps preserve charge conservation at the discrete level. Our previous algorithm (BORPIC+) discretized the E and B field components of TE Φ and TM Φ polarizations on the finite element (primal) mesh. Here, we employ a new field-update scheme. Using the same finite element (primal) mesh, this scheme advances two sets of field components independently: (1) E and B of TE Φ polarized fields, (E z , E ρ , B Φ ) and (2) D and H of TM Φ polarized fields, (D Φ , H z , H ρ ). Since these field updates are not explicitly coupled, the new field solver obviates the coordinate singularity, which otherwise arises at the cylindrical symmetric axis, ρ = 0 when defining the discrete Hodge matrices (generalized finite element mass matrices). Here, a cylindrical perfectly matched layer is implemented as a boundary condition in the radial direction to simulate open space problems, with periodic boundary conditions in the axial direction. We investigate effects of charged particles moving next to the cylindrical perfectly matched layer. We model azimuthal currents arising from rotational motion of charged rings, which produce TMΦ polarized fields. Several numerical examples are provided to illustrate the first application of the algorithm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1985

A first-order time-domain Green's function approach to supersonic unsteady flow

A time-domain Green's Function Method for unsteady supersonic potential flow around complex aircraft configurations is presented. The focus is on the supersonic range wherein the linear potential flow assumption is valid. The Green's function method is employed in order to convert the potential-flow differential equation into an integral one. This integral equation is then discretized, in space through standard finite-element technique, and in time through finite-difference, to yield a linear algebraic system of equations relating the unknown potential to its prescribed co-normalwash (boundary condition) on the surface of the aircraft. The arbitrary complex aircraft configuration is discretized into hyperboloidal (twisted quadrilateral) panels. The potential and co-normalwash are assumed to vary linearly within each panel. Consistent with the spatial linear (first-order) finite-element approximations, the potential and co-normalwash are assumed to vary linearly in time. The long range goal of our research is to develop a comprehensive theory for unsteady supersonic potential aerodynamics which is capable of yielding accurate results even in the low supersonic (i.e., high transonic) range.

Freedman, M. I.↗

NASA NTRS1989

A comparative study of Navier-Stokes codes for high-speed flows

A comparative study was made with four different codes for solving the compressible Navier-Stokes equations using three different test problems. The first of these cases was hypersonic flow through the P8 inlet, which represents inlet configurations typical of a hypersonic airbreathing vehicle. The free-stream Mach number in this case was 7.4. This 2-D inlet was designed to provide an internal compression ratio of 8. Initial calculations were made using two state-of-the-art finite-volume upwind codes, CFL3D and USA-PG2, as well as NASCRIN, a code which uses the unsplit finite-difference technique of MacCormack. All of these codes used the same algebraic eddy-viscosity turbulence model. In the experiment, the cowl lip was slightly blunted; however, for the computations, a sharp cowl leading edge was used to simplify the construction of the grid. The second test problem was the supersonic (Mach 3.0) flow in a three-dimensional corner formed by the intersection of two wedges with equal wedge angles of 9.48 degrees. The flow in such a corner is representative of the flow in the corners of a scramjet inlet. Calculations were made for both laminar and turbulent flow and compared with experimental data. The three-dimensional versions of the three codes used for the inlet study (CFL3D, USA-PG3, and SCRAMIN, respectively) were used for this case. For the laminar corner flow, a fourth code, LAURA, which also uses recently-developed upwind technology, was also utilized. The final test case is the two-dimensional hypersonic flow over a compression ramp. The flow is laminar with a free-stream Mach number of 14.1. In the experiment, the ramp angle was varied to change the strength of the ramp shock and the extent of the viscous-inviscid interaction. Calculations were made for the 24-degree ramp configuration which produces a large separated-flow region that extends upstream of the corner.

Rudy, David H.↗

NASA NTRS1976

Some recent progress in transonic flow computation

Although the development of a finite difference relaxation procedure to solve the steady form of equations of motion gave birth to the study of computational transonic aerodynamics and considerable progress has been made using the small disturbance theory, no general analytical solution method yet exists for transonic flows that include three dimensional unsteady, and viscous effects. Two techniques are described which are useful in computational transonic aerodynamics applications. The finite volume method simplifies the application of boundary conditions without introducing the constriction associated with small disturbance theory. Governing equations are solved in a Cartesian coordinate system using a body-oriented and shock-oriented mesh network. Only the volume and surface normal directions of the volume elements must be known. The other method, configuration design by numerical optimization, can be used by aircraft designers to develop configurations that satisfy specific geometric performance constraints. Two examples of airfoil design by numerical optimization are presented.

Ballhaus, W. F.↗

NASA NTRS1997

Micromechanics Analysis Code (MAC) Developed

The ability to accurately predict the thermomechanical deformation response of advanced composite materials continues to play an important role in the development of these strategic materials. Analytical models that predict the effective behavior of composites are used not only by engineers in performing structural analysis of large-scale composite components but also by material scientists in developing new material systems. For an analytical model to fulfill these two distinct functions, it must be based on a micromechanics approach that uses physically based deformation and life constitutive models, and it must allow one to generate the average (macro) response of a composite material given the properties of the individual constituents and their geometric arrangement. Only then can such a model be used by a material scientist to investigate the effect of different deformation mechanisms on the overall response of the composite and, thereby, identify the appropriate constituents for a given application. However, if a micromechanical model is to be used in a large-scale structural analysis it must be (1) computationally efficient, (2) able to generate accurate displacement and stress fields at both the macro and micro level, and (3) compatible with the finite element method. In addition, new advancements in processing and fabrication techniques now make it possible to engineer the architectures of these advanced composite systems. Full utilization of these emerging manufacturing capabilities require the development of a computationally efficient micromechanics analysis tool that can accurately predict the effect of microstructural details on the internal and macroscopic behavior of composites. Computational efficiency is required because (1) a large number of parameters must be varied in the course of engineering (or designing) composite materials and (2) the optimization of a material's microstructure requires that the micromechanics model be integrated with optimization algorithms. From this perspective, analytical approaches that produce closed-form expressions which describe the effect of a material's internal architecture on the overall material behavior are preferable to numerical methods such as the finite element or finite difference schemes.

Source record↗

NASA NTRS1988

Chemical nonequilibrium and viscous flow computation for conic aerobrake bodies

Three-dimensional analyses are presented for the viscous, reactive flow over a complete entry-body configuration with a wide-angle conic surface. The predictive method uses a split approach that solves iteratively the Navier-Stokes and the continuity equations of chemical species. The finite-difference formulation and the computational grid are adapted to the bow shock and the conformally mapped body such that the velocity components are in the computational spherical-polar space. Combinations of several conic forebody and afterbody configurations have been studied using wind-tunnel, Space Shuttle, and aerobraking orbital transfer vehicle (AOTV) entry conditions. The effects of the borebody bluntness and of finite-rate chemical reactions on the shock layer, the wall catalycity on the boundary layer, the shear-layer impingement on the afterbody, and the base-flow environment are discussed.

Li, C. P.↗

NASA NTRS1999

Advanced Electromagnetic Methods for Aerospace Vehicles

The imminent destructive threats of Lightning on helicopters and other airborne systems has always been a topic of great interest to this research grant. Previously, the lightning induced currents on the surface of the fuselage and its interior were predicted using the finite-difference time-domain (FDTD) method as well as the NEC code. The limitations of both methods, as applied to lightning, were identified and extensively discussed in the last meeting. After a thorough investigation of the capabilities of the FDTD, it was decided to incorporate into the numerical method a subcell model to accurately represent current diffusion through conducting materials of high conductivity and finite thickness. Because of the complexity of the model, its validity will be first tested for a one-dimensional FDTD problem. Although results are not available yet, the theory and formulation of the subcell model are presented and discussed here to a certain degree. Besides lightning induced currents in the interior of an aircraft, penetration of electromagnetic fields through apertures (e.g., windows and cracks) could also be devastating for the navigation equipment, electronics, and communications systems in general. The main focus of this study is understanding and quantifying field penetration through apertures. The simulation is done using the FDTD method and the predictions are compared with measurements and moment method solutions obtained from the NASA Langley Research Center. Cavity-backed slot (CBS) antennas or slot antennas in general have many applications in aircraft-satellite type of communications. These can be flushmounted on the surface of the fuselage and, therefore, they retain the aerodynamic shape of the aircraft. In the past, input impedance and radiation patterns of CBS antennas were computed using a hybrid FEM/MoM code. The analysis is now extended to coupling between two identical slot antennas mounted on the same structure. The predictions are performed using both the hybrid FEM/MoM and the FDTD NEWS code. The results are compared with each other as well as with measurements performed in the ElectroMagnetic Anechoic Chamber (EMAC) of ASU. In addition to self and mutual impedances versus frequency, the comparisons include mutual coupling S(sub 12) as a function of distance for various slot orientations.

Balanis, Constantine A.↗

DOE OSTI2023

A Simplified Approach Based on Cellular Automata for Describing Direct Reduced Iron Production in Different Reducing Conditions

A quick computation approach based on cellular automata is developed and implemented to describe the reduction of iron ore pellets by a mixture of reducing agents featured by different H 2 /CO ratios. The evolution of oxygen concentration inside the pellet is followed from the beginning to the end of contact between reducing agent and pellet. The variation of thermal state of pellets and gas mixture is computed based on their initial temperature, considering the heat involved and the convective heat exchange between pellet and gas mixture. The use of cellular automata and finite‐difference method to solve the diffusion equation point out the absence of any diffusion coefficient value, allowing to make the model fit the experimental trial, because the problem is that it is not ruled just by diffusion but also by the concentration variation of reducing agent inside the pellet due to porosity increasing during reduction. The updating of the reducing agents concentration implies a sharp decrease of oxygen concentration that the cellular automata model considers. The developed model is able to provide the in‐line control of reduction process and could be used to adjust the chemical concentration and temperature of injected reducing agents.

Metallurgy & Metallurgical Engineering↗

NASA NTRS1995

Implicit method for the computation of unsteady flows on unstructured grids

An implicit method for the computation of unsteady flows on unstructured grids is presented. Following a finite difference approximation for the time derivative, the resulting nonlinear system of equations is solved at each time step by using an agglomeration multigrid procedure. The method allows for arbitrarily large time steps and is efficient in terms of computational effort and storage. Inviscid and viscous unsteady flows are computed to validate the procedure. The issue of the mass matrix which arises with vertex-centered finite volume schemes is addressed. The present formulation allows the mass matrix to be inverted indirectly. A mesh point movement and reconnection procedure is described that allows the grids to evolve with the motion of bodies. As an example of flow over bodies in relative motion, flow over a multi-element airfoil system undergoing deployment is computed.

Venkatakrishnan, V.↗

NASA NTRS2001

Retrieval of Polar Stratospheric Cloud Microphysical Properties From Lidar Measurements: Dependence on Particle Shape Assumptions

Knowledge of particle sizes and number densities of polar stratospheric clouds (PSCs) is highly important, because they are critical parameters for the modeling of the ozone chemistry of the stratosphere. In situ measurements of PSC particles are rare. the main instrument for the accumulation of PSC data are lidar systems. Therefore the derivation of some microphysical properties of PSCS from the optical parameters measured by lidars would be highly beneficial for ozone research. Inversion of lidar data obtained in the presence of PSCs formed from crystalline particles type 11 and the various nitric acid tri Ydrrate (NAT) types cannot be easily accomplished, because a suitable scattering theory for small faceted crystals has not been readily available tip to now. As a consequence, the T-matrix method is commonly used for the interpretation of these PSC lidar data. Here the assumption is made that the optical properties of an ensemble of spheroids resemble those of crystalline PSCs, and microphysical properties of the PSC are inferred from the optical signatures of the PSC at two or more wavelengths. The problem with the T-matrix approach is that the assumption of spheroidal instead of faceted particles can lead to dramatically wrong results: Usually cloud particle properties are deduced from analysis of lidar profiles of backscatter ratio and depolarization ratio. The particle contribution to the backscatter ratio is given by the product of the particle number density and the backscattering cross section. The latter is proportional to the value of the particle's scattering phase function at 180 degrees scattering angle. At 180 degrees however, the phase functions of rough, faceted crystals and of spheroids with same maximum dimension differ by a factor of 6. From this it follows that for a PSC consisting of faceted crystals, the particle number density is underestimated by roughly the same factor if spheroidal particles are unrealistically assumed. We are currently developing a retrieval technique for determining the microphysical parameters of crystalline PSCs that takes into account the faceted shape of the PSC particles. This approach utilizes finite-difference time-domain (FDTD) calculations of particle optical properties. The accuracy and the free choice of the shape of the scattering particle make the FDTD technique a promising tool for the inversion of PSC lidar data. A first comparison of FDTD and T-matrix calculations will be presented.

Reichardt, Susanne↗

DOE OSTI2020

Interface learning in fluid dynamics: Statistical inference of closures within micro–macro-coupling models

Many complex multiphysics systems in fluid dynamics involve using solvers with varied levels of approximations in different regions of the computational domain to resolve multiple spatiotemporal scales present in the flow. The accuracy of the solution is governed by how the information is exchanged between these solvers at the interface and several methods have been devised for such coupling problems. In this article, we construct a data-driven model by spatially coupling a microscale lattice Boltzmann method (LBM) solver and macroscale finite difference method (FDM) solver for reaction-diffusion systems. The coupling between the micro-macro solvers has one to many mapping at the interface leading to the interface closure problem, and we propose a statistical inference method based on neural networks to learn this closure relation. The performance of the proposed framework in a bifidelity setting partitioned between the FDM and LBM domain shows its promise for complex systems where analytical relations between micro-macro solvers are not available.

42 ENGINEERING↗

NASA NTRS1976

The nonlinear transient response of thin, rectangular elastic plates

The results of experiments and theoretical analysis of the nonlinear, transient response of thin, rectangular, elastic, simply supported plates are presented. In the experiments, a plane wave tube with a special pulse generator at one end and a thin glass plate mounted at the other end was used to subject the glass plate to pressure pulses of different magnitudes. Whole-field measurements of the response of the plate were obtained by the reflected moire grid technique. The largest ratio of center deflection to thickness of the plate during the experiments was 5.6. The theoretical response of the glass plate to the pressure pulses was computed by solving the von Karman equations governing large deflections in elastic plates by two methods - (1) the finite-difference method, and (2) Galerkin's method. Good agreement was found between theoretically predicted and experimentally measured response.

Rajagopal, G.↗

NASA NTRS1990

Use of satellite data and modeling to assess the influence of stratospheric processes on the troposphere

Current research focused on the examination of the effects of ozone heating and Newtonian cooling on the linear stability of transient planetary waves. A finite difference numerical model was developed in which the basic state wind, temperature, and ozone distributions were constructed using ground-based and satellite data. Preliminary results indicate that ozone dynamics interaction may play a more important role in the stability and maintenance of planetary waves than previously thought, particularly in summer when the mean solar zenith angle is smallest and thus ozone heating largest. Examination of the finite amplitude interactions among radiation, ozone, and dynamics was carried out. Self-consistent, coupled equations governing the weakly nonlinear interactions are currently being analyzed to provide a better understanding of wave-mean flow interactions and ozone transport in a continuously stratified model of the troposphere-stratosphere coupled system.

Nathan, Terrence↗

NASA NTRS2014

Using SpaceClaimTD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractor's thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces/solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing/repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the "mark-up" of that geometry. These so-called "mark-ups" control how finite element (FE) meshes are to be generated through the "tagging" of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. "Domain-tags" were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine the objects each time as one would if using TDMesher. The use of SpaceClaim/TD Direct helps simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It also saves time and effort in the subsequent analysis.

Power Systems↗

NASA NTRS2014

Using SpaceClaim/TD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractors thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the mark-up of that geometry. These so-called mark-ups control how finite element (FE) meshes were generated and allowed the tagging of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. Domain-tags were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine these objects each time as one would if using TD Mesher.The use of SpaceClaim/TD Direct has helped simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It has also saved time and effort in the subsequent analysis.

Power Systems↗