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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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New developments in a posteriori error estimates, smart algorithms, and h- and h-p adaptive finite element methods are discussed in the context of two- and three-dimensional compressible and incompressible flow simulations. Applications to rotor-stator interaction, rotorcraft aerodynamics, shock and viscous boundary layer interaction and fluid-structure interaction problems are discussed.
A method of calculating the temperature of thick walls has been developed in which the time series and the response to a unit triangle variation of surface temperature concepts are used, together with essentially standard formulas for transient temperature and heat flow into thick walls. The method can be used without knowledge of the mathematical tools of its development. The method is particularly suitable for determining the wall temperature in one-dimensional thermal problems in aeronautics where there is a continuous variation of the heat-transfer coefficient and adiabatic-wall temperature. The method also offers a convenient means for solving the inverse problem of determining the heat-flow history when temperature history is known.
Popular high-order schemes with compact stencils for Computational Fluid Dynamics (CFD) include Discontinuous Galerkin (DG), Spectral Difference (SD), and Spectral Volume (SV) methods. The recently proposed Flux Reconstruction (FR) approach or Correction Procedure using Reconstruction (CPR) is based on a differential formulation and provides a unifying framework for these high-order schemes. Here we present a brief review of recent developments for the FR/CPR schemes as well as some pacing items.
An effort has been undertaken at the NASA Langley Research Center to assess the capabilities of available computational methods for use in propulsion integration design studies of transonic transport aircraft, particularly of pylon/nacelle combinations which exhibit essentially no interference drag. The three computer codes selected represent state-of-the-art computational methods for analyzing complex configurations at subsonic and transonic flight conditions. These are: EULER, a finitie volume solution of the Euler equation; VSAERO, a panel solution of the Laplace equation; and PPW, a finite difference solution of the small disturbance transonic equations. In general, all three codes have certain capabilities that allow them to be of some value in predicting the flows about transport configurations, but all have limitations. Until more accurate methods are available, careful application and interpretation of the results of these codes are needed.
An effort has been undertaken at the NASA Langley Research Center to assess the capabilities of available computational methods for use in propulsion integration design studies of transonic transport aircraft, particularly of pylon/nacelle combinations which exhibit essentially no interference drag. The three computer codes selected represent state-of-the-art computational methods for analyzing complex configurations at subsonic and transonic flight conditions. These are: EULER, a finite volume solution of the Euler equation; VSAERO, a panel solution of the Laplace equation; and PPW, a finite difference solution of the small disturbance transonic equations. In general, all three codes have certain capabilities that allow them to be of some value in predicting the flows about transport configurations, but all have limitations. Until more accurate methods are available, careful application and interpretation of the results of these codes are needed.
Vortex sheet development in the flow field of a missile was investigated by approximating the sheets in the cross-flow plane with short straight-line segments having distributed vorticity. In contrast with the method that represents the sheets as lines of discrete vortices, this distributed vortex method produced calculations with a high degree of computational stability.
NASA technical memorandum provides systematic overview of class of conservative finite-difference shock-capturing numerical-integration methods for solution of hyperbolic conservation laws. Unified and generalized formulation for one class of methods presented.
Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the increasing computational cost with the size of the molecular system. In response, there has been a surge of interest in leveraging artificial intelligence (AI) and machine learning (ML) techniques to in silico experiments. Integrating AI and ML into computational chemistry increases the scalability and speed of the exploration of chemical space. However, challenges remain, particularly regarding the reproducibility and transferability of ML models. This review highlights the evolution of ML in learning from, complementing, or replacing traditional computational chemistry for energy and property predictions. Starting from models trained entirely on numerical data, a journey set forth toward the ideal model incorporating or learning the physical laws of quantum mechanics. This paper also reviews existing computational methods and ML models and their intertwining, outlines a roadmap for future research, and identifies areas for improvement and innovation. Ultimately, the goal is to develop AI architectures capable of predicting accurate and transferable solutions to the Schrödinger equation, thereby revolutionizing in silico experiments within chemistry and materials science.
This paper presents a simple and non-iterative procedure for the computation of the exact value of the infimum in the singular H(infinity)-optimization problem, and is an extension of our earlier work. The problem formulation is general and does not place any restriction on the direct feedthrough terms between the control input and the controlled output variables, and between the disturbance input and the measurement output variables. Our method is applicable to a class of singular H(infinity)-optimization problems for which the transfer functions from the control input to the controlled output and from the disturbance input to the measurement output have no invariant zeros on the j-omega axis and also satisfy certain geometric conditions. The computation of the infimum in our method involves solving two well-defined Riccati and two Liapunov equations.
Topics covered include: Low-dispersion scheme for nonlinear acoustic waves in nonuniform flow; Computation of acoustic scattering by a low-dispersion scheme; Algorithmic extension of low-dispersion scheme and modeling effects for acoustic wave simulation; The accuracy of shock capturing in two spatial dimensions; Using high-order methods on lower-order geometries; and Computational considerations for the simulation of discontinuous flows.
A finite-difference scheme for solving complex three-dimensional aerodynamic flow on parallel-processing supercomputers is presented. The method consists of a basic flow solver with multigrid convergence acceleration, embedded grid refinements, and a zonal equation scheme. Multitasking and vectorization have been incorporated into the algorithm. Results obtained include multiprocessed flow simulations from the Cray X-MP and Cray-2. Speedups as high as 3.3 for the two-dimensional case and 3.5 for segments of the three-dimensional case have been achieved on the Cray-2. The entire solver attained a factor of 2.7 improvement over its unitasked version on the Cray-2. The performance of the parallel algorithm on each machine is analyzed.
The implicit hydrodynamic code of Kutter and Sparks (1972), which is limited to optically thick regions and employs the diffusion approximation for radiative transfer, is modified to include radiative transfer effects in the optically thin regions of a model star. A modified Henyey method is used to include the solution of the radiative transfer equation in this implicit code, and the convergence properties of this method are proven. A comparison is made between two hydrodynamic models of a classical Cepheid with a 12-day period, one of which was computed with the diffusion approximation and the other with the modified Henyey method. It is found that the two models produce nearly identical light and velocity curves, but differ in the fact that the former never has temperature inversions in the atmosphere while the latter does when sufficiently strong shocks are present.
A physical principle (more precisely, a principle that incorporates mathematical models used in physics) has been conceived as the basis of a method of generating randomness in Monte Carlo simulations. The principle eliminates the need for conventional random-number generators. The Monte Carlo simulation method is among the most powerful computational methods for solving high-dimensional problems in physics, chemistry, economics, and information processing. The Monte Carlo simulation method is especially effective for solving problems in which computational complexity increases exponentially with dimensionality. The main advantage of the Monte Carlo simulation method over other methods is that the demand on computational resources becomes independent of dimensionality. As augmented by the present principle, the Monte Carlo simulation method becomes an even more powerful computational method that is especially useful for solving problems associated with dynamics of fluids, planning, scheduling, and combinatorial optimization. The present principle is based on coupling of dynamical equations with the corresponding Liouville equation. The randomness is generated by non-Lipschitz instability of dynamics triggered and controlled by feedback from the Liouville equation. (In non-Lipschitz dynamics, the derivatives of solutions of the dynamical equations are not required to be bounded.)
This paper presents a concurrent methodology to simulate the dynamics of flexible multibody systems with a large number of degrees of freedom. A general class of open-loop structures is treated and a redundant coordinate formulation is adopted. A range space method is used in which the constraint forces are calculated using a preconditioned conjugate gradient method. By using a preconditioner motivated by the regular ordering of the directed graph of the structures, it is shown that the method is order N in the total number of coordinates of the system. The overall formulation has the advantage that it permits fine parallelization and does not rely on system topology to induce concurrency. It can be efficiently implemented on the present generation of parallel computers with a large number of processors. Validation of the method is presented via numerical simulations of space structures incorporating large number of flexible degrees of freedom.
Solutions for angular motion equations of rotating space station by approximation method using small angle theory and exact computer method
The formulation and the implementation of boundary conditions within the context of the quadrature-free form of the discontinuous Galerkin method are presented for several types of boundary conditions for the Euler equations. An important feature of the discontinuous Galerkin method is that the interior point algorithm is well behaved in the neighborhood of the boundary and requires no modifications. This feature leads to a simple and accurate treatment for wall boundary conditions and simple inflow and outflow boundary conditions. Curved walls are accurately treated with only minor changes to the implementation described in earlier work. The 'perfectly matched layer' approach to nonreflecting boundary conditions is easily applied to the discontinuous Galerkin. The compactness of the discontinuous Galerkin method makes it better suited for buffer-zone-type methods than high-order finite-difference methods. Results are presented for wall, characteristic inflow and outflow, and nonreflecting boundary conditions.
In this study, the role of local molecular structure on calculated 13 C and 19 F NMR chemical shifts for graphite fluoride materials was explored by using gauge-including projector augmented wave (GIPAW) computational methods for different periodic crystal polymorphs and density functional theory (DFT) gauge-including atomic orbital (GIAO) computational methods for individual graphite fluoride platelets, i.e., fluorinated graphene (FG). The impact of stacking sequences, d -spacing, and ring conformations on fully fluorinated graphite fluoride structures was investigated. A range of different defects including Stone–Wales, F and C vacancies, void formation, and F inversion were also evaluated using FG structures. These calculations show that distinct chemical shift signatures exist for many of these polymorphs and defects, therefore providing a basis for spectral assignment and development of models describing the mean local CF structure in disordered graphite fluoride materials.
Demand response is commonly called on to reduce load during system peak times or to respond to contingency events. In future power systems with higher shares of wind and solar generation (which we describe together as variable generation [VG]), demand response could have more opportunities to provide energy shifting or operating reserve services. This report evaluates the ability of residential electric water heaters, both electric resistance water heaters (ERWHs) and heat pump water heaters (HPWHs), to provide such services starting from detailed whole-building energy models that realistically represent New England single family home stock. We use a parsimonious surrogate model to represent operational flexibility in a form suitable for linear and mixed integer programming. This enables relatively fast determination of aggregate contingency reserve resource, price-taking energy shifting outcomes, and in some cases the determination of aggregate models at the megawatt (MW) scale that can be directly included in large-scale grid models. After selecting modeling methods and parameters through various computational experiments, we find interquartile ranges of contingency reserve resource in ISO-NE for about 603,400 ERWHs of 45 MW - 69 MW for Claim10 (50 minute responses provided with 10 minutes of advanced notification) and 65 MW - 102 MW for Claim30 (30 minute responses provided with 30 minutes of advanced notification), and for about 619,000 HPWHs of 48 MW - 88 MW for Claim10 and 52 MW - 90 MW for Claim30. The overall reserve resource is up to 32% of total load for ERWHs providing Claim10 service, 47% for ERWHs providing Claim30 service, 93% for HPWHs providing Claim10 service, and 97% for HPWHs providing Claim30 service. More work is required to determine if HPWHs are inherently more suitable than ERWHs for providing contingency reserve or if these results reflect idiosyncrasies of the single family home stock model used in this study. The value of this contingency resource in a Near-term VG model of ISO-NE is $\$ 0.40$ to $\$1.20$ per water heater-year, and significantly larger, $\$ 3.80$ to $\$ 5.30$ per water heater-year in a Mid-term VG model of ISONE. Aggregating surrogate models to the MW-scale for energy shifting service is more challenging than for contingency service and we only present such results for ERWHs, because we were unable to determine satisfactory ways to deal with HPWHs' time-varying and path dependent operational characteristics. Individual surrogate models suitable for evaluating the energy shifting resource from both ERWHs and HPWHs are created, however, and dispatched against day-ahead prices from the Near-Term VG and Mid-Term VG models of ISO-NE. The individual surrogate models are able to access and potentially shift all 640 GWh of HPWH load and 1,547 GWh of ERWH load we modeled in two different single family home stock models. In contrast, the most effective model of aggregate ERWH shifting resource we created only captured 34.7% of the total ERWH load. Energy shifting affected by price-taking dispatch against modeled day-ahead energy prices produces per water heater year profits of $\$19.44$ - $\$22.93$ for individual HPWHs, $\$39.11$ - $\$40.54$ for individual ERWHs, and up to $\$4.00$ - $\$4.24$ for aggregated ERWHs, with the variations mainly due to grid conditions (more or less VG). When the supply-side response to these changes is accounted for, the per water heater year production cost savings for ISO-NE are $\$7.50$ to $\$17.70$ for the most effective set of endogenously dispatched aggregate ERWHs, $\$15.60$ to $\$15.70$ for individual ERWHs dispatched against the DA prices, and $\$10.70$ to $\$11.20$ for individual HPWHs dispatched against DA prices. Those ranges primarily represent the difference between Near-Term VG and Mid-Term VG grid conditions.