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At least 253 records · Page 14

Dynamic Learning of Correlation Potentials for a Time-Dependent Kohn-Sham System

We develop methods to learn the correlation potential for a time-dependent Kohn-Sham (TDKS) system in one spatial dimension. We start from a low-dimensional two-electron system for which we can numerically solve the time-dependent Schr¨odinger equation; this yields electron densities suitable for training models of the correlation potential. We frame the learning problem as one of optimizing a least-squares objective subject to the constraint that the dynamics obey the TDKS equation. Applying adjoints, we develop efficient methods to compute gradients and thereby learn models of the correlation potential. Our results show that it is possible to learn values of the correlation potential such that the resulting electron densities match ground truth densities. We also show how to learn correlation potential functionals with memory, demonstrating one such model that yields reasonable results for trajectories outside the training set.

97 MATHEMATICS AND COMPUTING↗

The relative merits of several numerical techniques for solving the compressible Navier-Stokes equations

Four explicit finite difference techniques designed to solve the time-dependent, compressible Navier Stokes equations are compared. These techniques are: (1) MacCormack, (2) modified Du Fort-Frankel, (3) modified hopscotch, and (4) Brailovskaya. The comparison was made numerically by solving the quasi-one dimensional Navier Stokes equations for the flow in a converging-diverging nozzle. Solutions with and without standing normal shock waves were computed for unit Reynolds numbers (based on total conditions) ranging from 45374 to 2269. The results indicate that all four techniques are comparable in accuracy; however, the modified hopscotch scheme is two to three times faster than the Brailovskaya and MacCormack schemes and three to six times faster than the modified Du Fort-Frankel scheme.

Holst, T. L.↗

Spectral solution of the incompressible Navier-Stokes equations on the Connection Machine2

The issue of solving the time-dependent incompressible Navier-Stokes equations on the Connection Machine 2 is addressed, for the problem of transition to turbulence of the steady flow in a channel. The spectral algorithm used serially requires O(N4) operations when solving the equations on an N x N x N grid; using the massive parallelism of the CM, it becomes an O(N2) problem. Preliminary timings of the code, written in LISP, are included and compared with a corresponding code optimized for the Cray-2 for a 128 x 128 x 101 grid.

Tomboulian, Sherryl↗

Spectral solution of the incompressible Navier-Stokes equations on the Connection Machine 2

The issue of solving the time-dependent incompressible Navier-Stokes equations on the Connection Machine 2 is addressed, for the problem of transition to turbulence of the steady flow in a channel. The spectral algorithm used serially requires O(N(4)) operations when solving the equations on an N x N x N grid; using the massive parallelism of the CM, it becomes an O(N(2)) problem. Preliminary timings of the code, written in LISP, are included and compared with a corresponding code optimized for the Cray-2 for a 128 x 128 x 101 grid.

Tomboulian, Sherryl↗

A man in the loop trajectory optimization program (MILTOP)

An interactive trajectory optimization program is developed for use in initial fixing of launch configurations. The program is called MILTOP for Man-In-the-Loop-Trajectory Optimization-Program. The program is designed to facilitate quick look studies using man-machine decision combinations to reduce the time required to solve a given problem. MILTOP integrates the equations of motion of a point-mass in 3-Dimensions with drag as the only aerodynamic force present. Any point in time at which an integration step terminates, may be used as a decision-break-point, with complete user control over all variables and routines at this point. Automatic phases are provided for different modes of control: vertical rise, pitch-over, gravity turn, chi-freeze and control turn. Stage parameters are initialized from a separate routine so the user may fly as many stages as his problem demands. The MILTOP system uses both interactively on storage scope consoles, or in batch mode with numerical output on the live printer.

Reinfields, J.↗

Time-dependent Photoionization Modeling of Warm Absorbers: High-resolution Spectra and Response to Flaring Light Curves

Time-dependent photoionization modeling of warm absorber (WA) outflows in active galactic nuclei can play an important role in understanding the interaction between WAs and the central black hole. The WA may be out of the equilibrium state because of the variable nature of the central continuum. In this paper, with the help of time dependent photoionization modeling, we study how the WA gas properties change with time and how it reacts to changing radiation fields. Incorporating a flaring incident light curve, we investigate the behavior of WAs using a photoionization code that simultaneously and consistently solves the time-dependent equations of level population, heating and cooling, and radiative transfer. We simulate the physical processes in the gas clouds, such as ionization, recombination, heating, cooling, and the transfer of ionizing radiation through the cloud and present high-resolution time-resolved absorption spectra. We demonstrate that time-dependent radiative transfer is important and the calculations that omit this effect quantitatively and systematically underestimate the absorption. Time-dependent photoionization models provide crucial insights into the characteristics of WAs and can be used to constrain their density and spatial distribution.

Astrophysicists↗

Time-Dependent Photoionization Modeling of Warm Absorbers: High-Resolution Spectra and Response to Flaring Light Curves

Time-dependent photoionization modeling of warm absorber (WA) outflows in active galactic nuclei can play an important role in understanding the interaction between WAs and the central black hole. The WA may be out of the equilibrium state because of the variable nature of the central continuum. In this paper, with the help of time dependent photoionization modeling, we study how the WA gas properties change with time and how it reacts to changing radiation fields. Incorporating a flaring incident light curve, we investigate the behavior of WAs using a photoionization code that simultaneously and consistently solves the time-dependent equations of level population, heating and cooling, and radiative transfer. We simulate the physical processes in the gas clouds, such as ionization, recombination, heating, cooling, and the transfer of ionizing radiation through the cloud and present high-resolution time-resolved absorption spectra. We demonstrate that time-dependent radiative transfer is important and the calculations that omit this effect quantitatively and systematically underestimate the absorption. Time-dependent photoionization models provide crucial insights into the characteristics of WAs and can be used to constrain their density and spatial distribution.

Dev R. Sadaula↗

A Tchebycheff-based multi-objective combined with a PSO–SQP dynamic real-time optimization framework for cycling energy systems

The aim in this work is to develop an optimization framework to address cycling of baseload energy systems due to the penetration of renewables into the grid. The developed strategy corresponds to a multi-objective and dynamic real-time optimization (MOO-DRTO) framework applied to a postcombustion MEA-based CO 2 capture process from a baseload coal-fired power plant under cycling conditions. A Tchebycheff-based method is used for the multi-objective optimization (MOO) component. Also, a hybrid approach consisting of Particle Swarm Optimization (PSO) and Sequential Quadratic Programming (SQP) is implemented for the first time in process systems engineering to solve the dynamic real-time optimization (DRTO) component. The objectives considered in the MOO-DRTO framework are economic and environmental. The proposed MOO-DRTO strategy is successfully implemented and 24-h optimal output trajectories for the carbon capture system under cycling are generated. Also, the optimal compromise is chosen from the Pareto front according to a set of selected weights for the objectives with minimal interaction between the framework and decision maker. The results indicated that the developed framework has potential to be extended to plant-wide optimization applications under cycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A fourth-order scheme for the unsteady compressible Navier-Stokes equations

A computational scheme is described which is second-order accurate in time and fourth-order accurate in space (2-4). This method is applied to study the stability of compressible boundary layers. The laminar compressible Navier-Stokes equations are solved with a time harmonic inflow superimposed on the steady state solution. This results in spatially unstable modes. It is shown that the second-order methods are inefficient for calculating the growth rates and phases of the unstable modes. In contrast the fourth-order method yields accurate results on relatively coarse meshes.

Bayliss, A.↗

A fourth-order scheme for the unsteady compressible Navier-Stokes equations

A computational scheme is described which is second-order accurate in time and fourth-order accurate in space (2-4). This method is applied to study the stability of compressible boundary layers. The laminar compressible Navier-Stokes equations are solved with a time harmonic inflow superimposed on the steady state solution. This results in spatially unstable modes. It is shown that the second-order methods are inefficient for calculating the growth rates and phases of the unstable modes. In contrast the fourth-order method yields accurate results on relatively course meshes.

Bayliss, A.↗

Solving gyrokinetic systems with higher-order time dependence

We discuss theoretical and numerical aspects of gyrokinetics as a Lagrangian field theory when the field perturbation is introduced into the symplectic part. A consequence is that the field equations and particle equations of motion in general depend on the time derivatives of the field. The most well-known example is when the parallel vector potential is introduced as a perturbation, where a time derivative of the field arises only in the equations of motion, so an explicit equation for the fields may still be written. We will consider the conceptually more problematic case where the time-dependent fields appear in both the field equations and equations of motion, but where the additional term in the field equations is formally small. The conceptual issues were described by Burby (J. Plasma Phys., vol. 82 (3), 2016, 905820304): these terms lead to apparent additional degrees of freedom to the problem, so that the electric field now requires an initial condition, which is not required in low-frequency (Darwin) Vlasov–Maxwell equations. Also, the small terms in the Euler–Lagrange equations are a singular perturbation, and these two issues are interlinked. For well-behaved problems the apparent additional degrees of freedom are spurious, and the physically relevant solution may be directly identified. Because we needed to assume that the system is well behaved for small perturbations when deriving gyrokinetic theory, we must continue to assume that when solving it, and the physical solutions are thus the regular ones. The spurious nature of the singular degrees of freedom may also be seen by changing coordinate systems so the varying field appears only in the Hamiltonian. We then describe how methods appropriate for singular perturbation theory may be used to solve these asymptotic equations numerically. We then describe a proof-of-principle implementation of these methods for an electrostatic strong-flow gyrokinetic system; two basic test cases are presented to illustrate code functionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Unsteady aerodynamic simulation of multiple bodies in relative motion

A prototype method for time-accurate simulation of multiple aerodynamic bodies in relative motion is presented. The method is general and features unsteady chimera domain decomposition techniques and an implicit approximately factored finite-difference procedure to solve the time-dependent thin-layer Navier-Stokes equations. The method is applied to a set of two- and three-dimensional test problems to establish spatial and temporal accuracy, quantify computational efficiency, and begin to test overall code robustness.

Meakin, Robert L.↗

Unsteady aerodynamic simulation of multiple bodies in relative motion: A prototype method

A prototype method for time-accurate simulation of multiple aerodynamic bodies in relative motion is presented. The method is general and features unsteady chimera domain decomposition techniques and an implicit approximately factored finite-difference procedure to solve the time-dependent thin-layer Navier-Stokes equations. The method is applied to a set of two- and three- dimensional test problems to establish spatial and temporal accuracy, quantify computational efficiency, and begin to test overall code robustness.

Meakin, Robert L.↗

Master State Distributed Estimator (masde)

The MSE technology provides a distributed state estimation scheme for power utilities by making it a real time dynamic system, versus the static snapshot method used today. This will allow utilities to verify power grid readings and identify false data on the communication network. The prevailing method of estimation takes all the data from the system into a single load flow equation at the utilities command center. This becomes a large algorithm that is very time consuming to solve, providing the engineers only snap shots of the system. The MFD distributes an algorithm to devises that are already installed at various locations on the power grid. This allows for much faster computer times because the algorithms contain magnitudes less data. When each distributed estimator completes its calculation, it sends the results back to the master device to check against all other distributed estimators.

Reen, DylanW.↗

Computational Algorithms for Unit Commitment with AC Power Flows (Final Report)

Security-constrained unit commitment (SCUC) is a key component in power system operations. When AC power flow constraints are considered in the SCUC model (AC-SCUC), the problem becomes extremely difficult due to its discrete and non-convex nature, as described in “Grid Optimization Competition Challenge 3 Problem Formulation (GOCC)”. There are four main challenges: (i) Discrete decisions regarding unit online/offline status and start-up/shut-down procedures for every single unit. The number of discrete decision variables increases considerably when a system integrates multiple generators; (ii) Configuration-based combined-cycle formulations, and multi-commodity models that include ramping products, spin/non-spin products, and regulation up/down products. The combined-cycle units introduce additional discrete decision variables and auxiliary service products further complicate the model by connecting multi-commodity products’ continuous and discrete variables; (iii) SCUC models with AC power flow constraints are far more complex due to massive bilinear terms in the large-scale nonlinear power balance equations. The nonlinear power balance equations are further complicated by the discrete step control variables of shunts; (iv) N − 1 contingency analysis. The size of the model increases linearly with the number of contingencies considered, greatly increasing the size of the optimization model. Accordingly, there is an emergent need to develop a robust algorithm capable of deriving a high-quality solution in a short time and passing through contingency tests simultaneously. In this project, we explore innovative techniques to address this challenging problem by integrating advanced polyhedral theory, approximation methods, relaxation strategies, decomposition techniques, and parallel computing. Each technique approaches the problem from a different perspective, leveraging its specific strengths to tackle distinct challenges. Each individual method has demonstrated its effectiveness in the PI’s previous research. Their integration is expected to significantly reduce the computational time required to solve the proposed complex problem. Successful completion of this project has the potential to transform the industry by enhancing optimization solvers capable of handling large-scale day-ahead energy market clearing models within strict time constraints, while incorporating AC power flow constraints. This advancement will lead to reduced overall generation costs and, consequently, increased social welfare.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Boundary Conditions for Jet Flow Computations

Ongoing activities are focused on capturing the sound source in a supersonic jet through careful large eddy simulation (LES). One issue that is addressed is the effect of the boundary conditions, both inflow and outflow, on the predicted flow fluctuations, which represent the sound source. In this study, we examine the accuracy of several boundary conditions to determine their suitability for computations of time-dependent flows. Various boundary conditions are used to compute the flow field of a laminar axisymmetric jet excited at the inflow by a disturbance given by the corresponding eigenfunction of the linearized stability equations. We solve the full time dependent Navier-Stokes equations by a high order numerical scheme. For very small excitations, the computed growth of the modes closely corresponds to that predicted by the linear theory. We then vary the excitation level to see the effect of the boundary conditions in the nonlinear flow regime.

Hayder, M. E.↗

Unstructured grid methods for the simulation of 3D transient flows

A description of the research work undertaken under NASA Research Grant NAGW-2962 has been given. Basic algorithmic development work, undertaken for the simulation of steady three dimensional inviscid flow, has been used as the basis for the construction of a procedure for the simulation of truly transient flows in three dimensions. To produce a viable procedure for implementation on the current generation of computers, moving boundary components are simulated by fixed boundaries plus a suitably modified boundary condition. Computational efficiency is increased by the use of an implicit time stepping scheme in which the equation system is solved by explicit multistage time stepping with multigrid acceleration. The viability of the proposed approach has been demonstrated by considering the application of the procedure to simulation of a transonic flow over an oscillating ONERA M6 wing.

Morgan, K.↗

PalymSys (TM): An extended version of CLIPS for construction and reasoning using blackboards

This paper describes PalymSys(TM) -- an extended version of the CLIPS language that is designed to facilitate the implementation of blackboard systems. The paper first describes the general characteristics of blackboards and shows how a control blackboard architecture can be used by AI systems to examine their own behavior and adapt to real-time problem-solving situations by striking a balance between domain and control reasoning. The paper then describes the use of PalymSys in the development of a situation assessment subsystem for use aboard Army helicopters. This system performs real-time inferencing about the current battlefield situation using multiple domain blackboards as well as a control blackboard. A description of the control and domain blackboards and their implementation is presented. The paper also describes modifications made to the standard CLIPS 6.02 language in PalymSys(TM) 2.0. These include: (1) a dynamic Dempster-Shafer belief network whose structure is completely specifiable at run-time in the consequent of a PalymSys(TM) rule, (2) extension of the run command including a continuous run feature that enables the system to run even when the agenda is empty, and (3) a built-in communications link that uses shared memory to communicate with other independent processes.

Bryson, Travis↗