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At least 631 records · Page 35

A modified coupled pair functional approach

A modified coupled pair functional (CPF) method is presented for the configuration interaction problem that dramatically improves properties for cases where the Hartree-Fock reference configuration is not a good zeroth-order wave function description. It is shown that the tendency for CPF to overestimate the effect of higher excitations arises from the choice of the geometric mean for the partial normalization denominator. The modified method is demonstrated for ground state dipole moment calculations of the NiH, CuH, and ZnH transition metal hydrides, and compared to singles-plus-doubles configuration interaction and the Ahlrichs et al. (1984) CPF method.

Chong, D. P.↗

Transonic aerodynamic design experience

Advancements have occurred in transonic numerical simulation that place aerodynamic performance design into a relatively well developed status. Efficient broad band operating characteristics can be reliably developed at the conceptual design level. Recent aeroelastic and separated flow simulation results indicate that systematic consideration of an increased range of design problems appears promising. This emerging capability addresses static and dynamic structural/aerodynamic coupling and nonlinearities associated with viscous dominated flows.

Bonner, E.↗

Modal Test/Analysis Correlation of Space Station Structures Using Nonlinear Sensitivity

The modal correlation problem is formulated as a constrained optimization problem for validation of finite element models (FEM's). For large-scale structural applications, a pragmatic procedure for substructuring, model verification, and system integration is described to achieve effective modal correlation. The space station substructure FEM's are reduced using Lanczos vectors and integrated into a system FEM using Craig-Bampton component modal synthesis. The optimization code is interfaced with MSC/NASTRAN to solve the problem of modal test/analysis correlation; that is, the problem of validating FEM's for launch and on-orbit coupled loads analysis against experimentally observed frequencies and mode shapes. An iterative perturbation algorithm is derived and implemented to update nonlinear sensitivity (derivatives of eigenvalues and eigenvectors) during optimizer iterations, which reduced the number of finite element analyses.

Gupta, Viney K.↗

Transient scattering from two-dimensional dielectric cylinders of arbitrary shape

In this work, the problem of transient scattering by arbitrary shaped two-dimensional dielectric cylinders is solved using the marching-on-in-time (MOT) technique. The dielectric problem is approached via the surface equivalence principle. A pair of coupled integral equations are derived by enforcing the continuity of the electric and magnetic fields which are solved by using the method of moments. Numerical results are presented for two cross sections, viz. a circle and a square, and compared with inverse discrete Fourier transform (IDFT) techniques. In each case, good agreement is obtained with the IDFT solution.

Vechinski, Douglas A.↗

Modal test/analysis correlation of Space Station structures using nonlinear sensitivity

The modal correlation problem is formulated as a constrained optimization problem for validation of finite element models (FEM's). For large-scale structural applications, a pragmatic procedure for substructuring, model verification, and system integration is described to achieve effective modal correlations. The space station substructure FEM's are reduced using Lanczos vectors and integrated into a system FEM using Craig-Bampton component modal synthesis. The optimization code is interfaced with MSC/NASTRAN to solve the problem of modal test/analysis correlation; that is, the problem of validating FEM's for launch and on-orbit coupled loads analysis against experimentally observed frequencies and mode shapes. An iterative perturbation algorithm is derived and implemented to update nonlinear sensitivity (derivatives of eigenvalues and eigenvectors) during optimizer iterations, which reduced the number of finite element analyses.

Gupta, Viney K.↗

Direct handling of equality constraints in multilevel optimization

In recent years there have been several hierarchic multilevel optimization algorithms proposed and implemented in design studies. Equality constraints are often imposed between levels in these multilevel optimizations to maintain system and subsystem variable continuity. Equality constraints of this nature will be referred to as coupling equality constraints. In many implementation studies these coupling equality constraints have been handled indirectly. This indirect handling has been accomplished using the coupling equality constraints' explicit functional relations to eliminate design variables (generally at the subsystem level), with the resulting optimization taking place in a reduced design space. In one multilevel optimization study where the coupling equality constraints were handled directly, the researchers encountered numerical difficulties which prevented their multilevel optimization from reaching the same minimum found in conventional single level solutions. The researchers did not explain the exact nature of the numerical difficulties other than to associate them with the direct handling of the coupling equality constraints. The coupling equality constraints are handled directly, by employing the Generalized Reduced Gradient (GRG) method as the optimizer within a multilevel linear decomposition scheme based on the Sobieski hierarchic algorithm. Two engineering design examples are solved using this approach. The results show that the direct handling of coupling equality constraints in a multilevel optimization does not introduce any problems when the GRG method is employed as the internal optimizer. The optimums achieved are comparable to those achieved in single level solutions and in multilevel studies where the equality constraints have been handled indirectly.

Renaud, John E.↗

A CFD-based aerodynamic design procedure for hypersonic wind-tunnel nozzles

A new procedure which unifies the best of current classical design practices, computational fluid dynamics (CFD), and optimization procedures is demonstrated for designing the aerodynamic lines of hypersonic wind-tunnel nozzles. The new procedure can be used to design hypersonic wind tunnel nozzles with thick boundary layers where the classical design procedure has been shown to break down. An efficient CFD code, which solves the parabolized Navier-Stokes (PNS) equations using an explicit upwind algorithm, is coupled to a least-squares (LS) optimization procedure. A LS problem is formulated to minimize the difference between the computed flow field and the objective function, consisting of the centerline Mach number distribution and the exit Mach number and flow angle profiles. The aerodynamic lines of the nozzle are defined using a cubic spline, the slopes of which are optimized with the design procedure. The advantages of the new procedure are that it allows full use of powerful CFD codes in the design process, solves an optimization problem to determine the new contour, can be used to design new nozzles or improve sections of existing nozzles, and automatically compensates the nozzle contour for viscous effects as part of the unified design procedure. The new procedure is demonstrated by designing two Mach 15, a Mach 12, and a Mach 18 helium nozzles. The flexibility of the procedure is demonstrated by designing the two Mach 15 nozzles using different constraints, the first nozzle for a fixed length and exit diameter and the second nozzle for a fixed length and throat diameter. The computed flow field for the Mach 15 least squares parabolized Navier-Stokes (LS/PNS) designed nozzle is compared with the classically designed nozzle and demonstrates a significant improvement in the flow expansion process and uniform core region.

Korte, John J.↗

A comparison of two incompressible Navier-Stokes algorithms for unsteady internal flow

A comparative study of two different incompressible Navier-Stokes algorithms for solving an unsteady, incompressible, internal flow problem is performed. The first algorithm uses an artificial compressibility method coupled with upwind differencing and a line relaxation scheme. The second algorithm uses a fractional step method with a staggered grid, finite volume approach. Unsteady, viscous, incompressible, internal flow through a channel with a constriction is computed using the first algorithm. A grid resolution study and parameter studies on the artificial compressibility coefficient and the maximum allowable residual of the continuity equation are performed. The periodicity of the solution is examined and several periodic data sets are generated using the first algorithm. These computational results are compared with previously published results computed using the second algorithm and experimental data.

Wiltberger, N. Lyn↗

Completed Beltrami-Michell formulation for analyzing mixed boundary value problems in elasticity

In elasticity, the method of forces, wherein stress parameters are considered as the primary unknowns, is known as the Beltrami-Michell formulation (BMF). The existing BMF can only solve stress boundary value problems; it cannot handle the more prevalent displacement of mixed boundary value problems of elasticity. Therefore, this formulation, which has restricted application, could not become a true alternative to the Navier's displacement method, which can solve all three types of boundary value problems. The restrictions in the BMF have been alleviated by augmenting the classical formulation with a novel set of conditions identified as the boundary compatibility conditions. This new method, which completes the classical force formulation, has been termed the completed Beltrami-Michell formulation (CBMF). The CBMF can solve general elasticity problems with stress, displacement, and mixed boundary conditions in terms of stresses as the primary unknowns. The CBMF is derived from the stationary condition of the variational functional of the integrated force method. In the CBMF, stresses for kinematically stable structures can be obtained without any reference to the displacements either in the field or on the boundary. This paper presents the CBMF and its derivation from the variational functional of the integrated force method. Several examples are presented to demonstrate the applicability of the completed formulation for analyzing mixed boundary value problems under thermomechanical loads. Selected example problems include a cylindrical shell wherein membrane and bending responses are coupled, and a composite circular plate.

Patnaik, Surya N.↗

Computational studies of metal-metal and metal-ligand interactions

Accurate calculations on the bond length, dipole moment, and harmonic frequency of CO are presented, using large basis sets and high levels of electron correlation. The geometric structure, force constants and binding energies of Cr(CO)6 and Cr(CO)5 are computed using large basis sets and high levels of electron correlation. The molecule O4(+) is studied, using large basis sets and high levels of electron correlation, including the CASSCF, CASSI,and CASPT2 methods. Binding energies, geometries and frequencies are computed. Symmetry breaking is a particular problem for the antisymmetric stretch, which is addressed using the CASSI method. The symmetry breaking problem in O4(+) has also been studied using the Brueckner coupled-cluster method. This gives results in good agreement with CASSI. A multi-region numerical integration scheme is investigated for use in Density Functional Calculations. This scheme is found to give comparable results to a widely used scheme based on the Euler-Maclaurin technique.

Barnes, Leslie A.↗

LQR Control of Thin Shell Dynamics: Formulation and Numerical Implementation

A PDE-based feedback control method for thin cylindrical shells with surface-mounted piezoceramic actuators is presented. Donnell-Mushtari equations modified to incorporate both passive and active piezoceramic patch contributions are used to model the system dynamics. The well-posedness of this model and the associated LQR problem with an unbounded input operator are established through analytic semigroup theory. The model is discretized using a Galerkin expansion with basis functions constructed from Fourier polynomials tensored with cubic splines, and convergence criteria for the associated approximate LQR problem are established. The effectiveness of the method for attenuating the coupled longitudinal, circumferential and transverse shell displacements is illustrated through a set of numerical examples.

delRosario, R. C. H.↗

A Web-Based System for Monitoring and Controlling Multidisciplinary Design Projects

In today's competitive environment, both industry and government agencies are under enormous pressure to reduce the time and cost of multidisciplinary design projects. A number of frameworks have been introduced to assist in this process by facilitating the integration of and communication among diverse disciplinary codes. An examination of current frameworks reveals weaknesses in various areas such as sequencing, displaying, monitoring, and controlling the design process. The objective of this research is to explore how Web technology, in conjunction with an existing framework, can improve these areas of weakness. This paper describes a system that executes a sequence of programs, monitors and controls the design process through a Web-based interface, and visualizes intermediate and final results through the use of Java(Tm) applets. A small sample problem, which includes nine processes with two analysis programs that are coupled to an optimizer, is used to demonstrate the feasibility of this approach.

Salas, Andrea O.↗

Soil Surface Runoff Scheme for Improving Land-Hydrology and Surface Fluxes in Simple SiB (SSiB)

Evapotranspiration on land is hard to measure and difficult to simulate. On the scale of a GCM grid, there is large subgrid-scale variability of orography, soil moisture, and vegetation. Our hope is to be able to tune the biophysical constants of vegetation and soil parameters to get the most realistic space-averaged diurnal cycle of evaporation and its climatology. Field experiments such as First ISLSCP Field Experiment (FIFE), Boreal Ecosystem-Atmosphere Study (BOREAS), and LBA help a great deal in improving our evapotranspiration schemes. However, these improvements have to be matched with, and coupled to, consistent improvement in land-hydrology; otherwise, the runoff problems will intrinsically reflect on the soil moisture and evapotranspiration errors. Indeed, a realistic runoff simulation also ensures a reasonable evapotranspiration simulation provided the precipitation forcing is reliable. We have been working on all of the above problems to improve the simulated hydrologic cycle. Through our participation in the evaluation and intercomparison of land-models under the behest of Global Soil Wetness Project (GSWP), we identified a few problems with Simple SiB (SSIB; Xue et al., 1991) hydrology in regions of significant snowmelt. Sud and Mocko (1999) show that inclusion of a separate snowpack model, with its own energy budget and fluxes with the atmosphere aloft and soil beneath, helps to ameliorate some of the deficiencies of delayed snowmelt and excessive spring season runoff. Thus, much more realistic timing of melt water generation was simulated with the new snowpack model in the subsequent GSWP re-evaluations using 2 years of ISLSCP Initiative I forcing data for 1987 and 1988. However, we noted an overcorrection of the low meltwater infiltration of SSiB. While the improvement in snowmelt timing was found everywhere, the snowmelt infiltration has became excessive in some regions, e.g., Lena river basin. This leads to much reduced runoff in many basins as compared to observations. We believe this is a consequence of neglect of the influence of subgrid-scale variations in orography that affects the production of surface runoff.

Sud, Y. C.↗

Forward-looking Assimilation of MODIS-derived Snow Covered Area into a Land Surface Model

Snow cover over land has a significant impact on the surface radiation budget, turbulent energy fluxes to the atmosphere, and local hydrological fluxes. For this reason, inaccuracies in the representation of snow covered area (SCA) within a land surface model (LSM) can lead to substantial errors in both offline and coupled simulations. Data assimilation algorithms have the potential to address this problem. However, the assimilation of SCA observations is complicated by an information deficit in the observation SCA indicates only the presence or absence of snow, and not snow volume and by the fact that assimilated SCA observations can introduce inconsistencies with atmospheric forcing data, leading to non-physical artifacts in the local water balance. In this paper we present a novel assimilation algorithm that introduces MODIS SCA observations to the Noah LSM in global, uncoupled simulations. The algorithm utilizes observations from up to 72 hours ahead of the model simulation in order to correct against emerging errors in the simulation of snow cover while preserving the local hydrologic balance. This is accomplished by using future snow observations to adjust air temperature and, when necessary, precipitation within the LSM. In global, offline integrations, this new assimilation algorithm provided improved simulation of SCA and snow water equivalent relative to open loop integrations and integrations that used an earlier SCA assimilation algorithm. These improvements, in turn, influenced the simulation of surface water and energy fluxes both during the snow season and, in some regions, on into the following spring.

Zaitchik, Benjamin F.↗

Toward Optimal Transport Networks

Strictly evolutionary approaches to improving the air transport system a highly complex network of interacting systems no longer suffice in the face of demand that is projected to double or triple in the near future. Thus evolutionary approaches should be augmented with active design methods. The ability to actively design, optimize and control a system presupposes the existence of predictive modeling and reasonably well-defined functional dependences between the controllable variables of the system and objective and constraint functions for optimization. Following recent advances in the studies of the effects of network topology structure on dynamics, we investigate the performance of dynamic processes on transport networks as a function of the first nontrivial eigenvalue of the network's Laplacian, which, in turn, is a function of the network s connectivity and modularity. The last two characteristics can be controlled and tuned via optimization. We consider design optimization problem formulations. We have developed a flexible simulation of network topology coupled with flows on the network for use as a platform for computational experiments.

Alexandrov, Natalia↗

Iterative Atmospheric Correction Scheme and the Polarization Color of Alpine Snow

Characterization of the Earth's surface is crucial to remote sensing, both to map geomorphological features and because subtracting this signal is essential during retrievals of the atmospheric constituents located between the surface and the sensor. Current operational algorithms model the surface total reflectance through a weighted linear combination of a few geometry-dependent kernels, each devised to describe a particular scattering mechanism. The information content of these measurements is overwhelmed by that of instruments with polarization capabilities: proposed models in this case are based on the Fresnel reflectance of an isotropic distribution of facets. Because of its remarkable lack of spectral contrast, the polarized reflectance of land surfaces in the shortwave infrared spectral region, where atmospheric scattering is minimal, can be used to model the surface also at shorter wavelengths, where aerosol retrievals are attempted based on well-established scattering theories. In radiative transfer simulations, straightforward separation of the surface and atmospheric contributions is not possible without approximations because of the coupling introduced by multiple reflections. Within a general inversion framework, the problem can be eliminated by linearizing the radiative transfer calculation, and making the Jacobian (i.e., the derivative expressing the sensitivity of the reflectance with respect to model parameters) available at output. We present a general methodology based on a Gauss-Newton iterative search, which automates this procedure and eliminates de facto the need of an ad hoc atmospheric correction. In this case study we analyze the color variations in the polarized reflectance measured by the NASA Goddard Institute of Space Studies Research Scanning Polarimeter during a survey of late-season snowfields in the High Sierra. This insofar unique dataset presents challenges linked to the rugged topography associated with the alpine environment and a likely high water content due to melting. The analysis benefits from ancillary information provided by the NASA Langley High Spectral Resolution Lidar deployed on the same aircraft. The results obtained from the iterative scheme are contrasted against the surface polarized reflectance obtained ignoring multiple reflections, via the simplistic subtraction of the atmospheric scattering contribution. Finally, the retrieved reflectance is modeled after the scattering properties of a dense collection of ice crystals at the surface. Confirming that the polarized reflectance of snow is spectrally flat would allow to extend the techniques already in use for polarimetric retrievals of aerosol properties over land to the large portion of snow-covered pixels plaguing orbital and suborbital observations.

Polarized BRDF↗

Assessing and Promoting Functional Resilience in Flight Crews During Exploration Missions

NASA plans to send humans to Mars in about 20 years. The NASA Human Research Program supports research to mitigate the major risks to human health and performance on extended missions. However, there will undoubtedly be unforeseen events on any mission of this nature - thus mitigation of known risks alone is not sufficient to ensure optimal crew health and performance. Research should be directed not only to mitigating known risks, but also to providing crews with the tools to assess and enhance resilience, as a group and individually. We can draw on ideas from complexity theory and network theory to assess crew and individual resilience. The entire crew or the individual crewmember can be viewed as a complex system that is composed of subsystems (individual crewmembers or physiological subsystems), and the interactions between subsystems are of crucial importance for overall health and performance. An understanding of the structure of the interactions can provide important information even in the absence of complete information on the component subsystems. This is critical in human spaceflight, since insufficient flight opportunities exist to elucidate the details of each subsystem. Enabled by recent advances in noninvasive measurement of physiological and behavioral parameters, subsystem monitoring can be implemented within a mission and also during preflight training to establish baseline values and ranges. Coupled with appropriate mathematical modeling, this can provide real-time assessment of health and function, and detect early indications of imminent breakdown. Since the interconnected web of physiological systems (and crewmembers) can be interpreted as a network in mathematical terms, we can draw on recent work that relates the structure of such networks to their resilience (ability to self-organize in the face of perturbation). There are many parameters and interactions to choose from. Normal variability is an established characteristic of a healthy physiological response. Healthy coupling has been investigated less extensively, but there are cases in which too tight or too loose coupling can be problematic. This might be in inter-individual behaviors, such as sleep cycles, coordination of work and meal times, and coupled motions during communication. Less apparent are couplings of physiological systems, nevertheless examples abound of coupled systems which might be monitored: cardio-respiratory rhythms; circadian rhythms, body temperature, and sleep; stress markers and cognition, sleep, and performance; profiles of biochemical markers related to immune function and nutritional status; sensorimotor aspects such as motion sickness, ataxia, reaction time, and manual control. Tools for resilience are then the means to measure and analyze these parameters, incorporate them into appropriate models of normal variability and interconnectedness, and recognize when parameters or their couplings are outside of normal limits. What to do when a problem is identified depends on its nature. Changes can be made to crew procedures, work pacing, interpersonal interactions, sleep cycles, meal timing and content, as guided by the model. Use and continued development of these methods could not only provide tools for resilience, but also meaningful autonomous work for the crew on an extended flight.

Shelhamer, Mark↗

Multiphysics Demonstration of Temperature-Driven Assembly Bowing in SFRs using MOOSE-Based Codes

Core bowing is an important passive safety mechanism in liquid metal cooled fast reactors. When the core restraint system is properly designed, temperature and flux gradients influence assemblies in the core to bow into less reactive configurations during accident scenarios, resulting in negative reactivity feedback. Prediction of core bowing involves complex interplay of radiation transport, impacts of fluid flow and heat transfer on duct temperature, and mechanical responses to the induced temperature and flux gradients. Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program [1], an integrated multiphysics approach is being developed to model the core bowing phenomena in liquid metal-cooled fast reactors with the Multiphysics Object Oriented Simulation Environment (MOOSE) [2]. In this methodology, the MOOSE-based reactor physics code Griffin [3] will solve the neutron transport equation and determine the power distribution. With the detailed power distribution from Griffin, the subchannel analysis codes MOOSE-Subchannel [4] and Pronghorn [5] are utilized to calculate the assembly temperature distribution. MOOSE’s Solid Mechanics [6] and Contact [7] Modules are leveraged to calculate the thermal expansion and duct bowing displacement with the duct wall temperature from thermal hydraulics calculation. In this work, an initial one-way coupling demonstration of the integrated multiphysics approach has been performed on a seven-assembly problem based on the sodium-cooled fast reactor ABR-1000 design [8]. The neutronics calculation with Griffin is not yet involved in the current simulation. MOOSE-Subchannel and Pronghorn evaluate fluid and solid temperature based on a fixed power distribution. In addition, one-way coupling is utilized in this coupled calculation, via Pronghorn passing the duct temperature data to the MOOSE Solid Mechanics calculation. An assessment of the Solid Mechanics module was performed in parallel to verify duct bowing behavior with duct-to-duct contact phenomenon [9]. The displacement from MOOSE Solid Mechanics is not yet transferred back and utilized in the Pronghorn and MOOSE-Subchannel calculation. This model will be available on the National Reactor Innovation Center (NRIC) Virtual Test Bed (VTB) repository [10]. Future stages of this work will involve solving problems of increasing complexity as well as adding more physics (e.g. reactor physics) to the integrated workflow to reach the end goal of modeling the core bowing phenomenon with an integrated multiphysics workflow.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗