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At least 649 records · Page 36

Kernel Manifolds: Nonlinear‐Augmentation Dimensionality Reduction Using Reproducing Kernel Hilbert Spaces

This paper generalizes recent advances on quadratic manifold (QM) dimensionality reduction by developing kernel methods-based nonlinear-augmentation dimensionality reduction. QMs, and more generally feature map-based nonlinear corrections, augment linear dimensionality reduction with a nonlinear correction term in the reconstruction map to overcome approximation accuracy limitations of purely linear approaches. While feature map-based approaches typically learn a least squares optimal polynomial correction term, we generalize this approach by learning an optimal nonlinear correction from a user-defined reproducing kernel Hilbert space. Our approach allows one to impose arbitrary nonlinear structure on the correction term, including polynomial structure, and includes feature map and radial basis function-based corrections as special cases. Furthermore, our method has relatively low training cost and has monotonically decreasing error as the latent space dimension increases. In conclusion, we compare our approach to proper orthogonal decomposition and several recent QM approaches on data from several example problems.

kernel methods↗

Characterization of the state of nanoparticle aggregation in non-equilibrium plasma synthesis systems

Non-equilibrium plasmas offer a unique environment for nanoparticle synthesis. Particles are homogeneously nucleated and grow at near room temperature as a result of non-thermal decomposition of vapor precursors by electrons and other plasma-excited species. Despite their widespread use, several features regarding particle growth in these systems remain poorly understood. In particular, particle aggregation (the formation of non-spherical entities composed of primary particles) is assumed to be negligible because of unipolar particle charging and subsequent Coulombic repulsion, which would hinder collisional growth. Here, we apply ion mobility-mass spectrometry (IM-MS) to a non-thermal, atmospheric pressure DC microplasma to study the state of aggregation of as-synthesized nanoparticles. Under all examined synthesis conditions, we find the presence of highly branched, chain-like aggregates at the reactor outlet, with a primary particle radius below 10 nm that is relatively insensitive to synthesis conditions. The aggregates are polydisperse, with mean masses and mobility diameters increasing with both increasing precursor concentration and increasing flow residence time within the system. TEM structural characterization shows that the aggregates can be described by a quasifractal model, with a fractal dimensions in the 1.6–2.0 range. The mass-mobility relationship inferred from IM-MS and TEM agrees well with Langevin dynamics simulations where coulomb interactions are not considered. We suggest that particle aggregation occurs either in the plasma volume due to the scavenging of smaller neutral or positively charged particles by growing aggregates or outside the reactor where the plasma density is lower and electrons are not available to maintain high levels of unipolar charge. Furthermore, the methods applied here additionally demonstrate the potential of IM-MS and TEM structural characterization in analyzing gas-phase nanoparticle production processes.

42 ENGINEERING↗

Advanced Fluid Reduced Order Models for Compressible Flow.

This report summarizes fiscal year (FY) 2017 progress towards developing and implementing within the SPARC in-house finite volume flow solver advanced fluid reduced order models (ROMs) for compressible captive-carriage flow problems of interest to Sandia National Laboratories for the design and qualification of nuclear weapons components. The proposed projection-based model order reduction (MOR) approach, known as the Proper Orthogonal Decomposition (POD)/Least- Squares Petrov-Galerkin (LSPG) method, can substantially reduce the CPU-time requirement for these simulations, thereby enabling advanced analyses such as uncertainty quantification and de- sign optimization. Following a description of the project objectives and FY17 targets, we overview briefly the POD/LSPG approach to model reduction implemented within SPARC . We then study the viability of these ROMs for long-time predictive simulations in the context of a two-dimensional viscous laminar cavity problem, and describe some FY17 enhancements to the proposed model reduction methodology that led to ROMs with improved predictive capabilities. Also described in this report are some FY17 efforts pursued in parallel to the primary objective of determining whether the ROMs in SPARC are viable for the targeted application. These include the implemen- tation and verification of some higher-order finite volume discretization methods within SPARC (towards using the code to study the viability of ROMs on three-dimensional cavity problems) and a novel structure-preserving constrained POD/LSPG formulation that can improve the accuracy of projection-based reduced order models. We conclude the report by summarizing the key takeaways from our FY17 findings, and providing some perspectives for future work.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Similarity Metric for Data Optimization and Efficient Training of Reactive Machine Learning Force Fields for Hydrocarbon Radiolysis

Radiolysis is a common approach to sterilize polymers, chemically modify them for upcycling, and accelerate their decomposition for recycling purposes. Reactive molecular dynamics (MD) simulations provide a powerful tool to generate atomic-level trajectories of the reactive processes and quantify radiolytic chemical degradation pathways. For this, machine learning (ML) surrogate models for reactive force fields with quantum mechanical accuracy are now widely used, which require ML training data sets that can provide information on atomic environments for target chemical systems. However, radiolysis chemistry can be highly complex and diverse, which poses significant challenges for generating training data to parametrize ML models. In this regard, we developed a method for optimizing the training data set using a cosine similarity metric to help guide training set selection for radiolysis of polyethylene, a model hydrocarbon polymer, as well as to enhance the transferability of our reactive ML force field (MLFF) to a variety of molecular and polymeric systems. Our approach performs atom-by-atom comparisons between local atomic environments to pinpoint important data points associated with rare and localized events, such as radiolysis damage within structures. We apply this approach to train the Chebyshev Interaction Model for Efficient Simulation (ChIMES) MLFF model, which expresses the atomic interaction potentials in terms of linear combinations of many-body Chebyshev polynomials. We first show that our method can reduce our training set size by ∼70% while improving overall accuracy compared to more standard MD model fitting approaches. We then validate our optimum model against diverse hydrocarbon simulation data, including simple alkanes and systems with unsaturated carbon bonds, over a wide range of thermodynamic conditions. Finally, we use our ChIMES model to perform MD simulations of radiolytic damage with large-scale systems that help avoid system size effects. Overall, our approach yields an MD force field that retains most of the accuracy of the underlying quantum method while yielding many orders of improvement in computational efficiency. In conclusion, our efforts will have impact on future hydrocarbon polymer radiolysis studies, where the chemical details of the polymer–radiation interactions can have a strong effect on the resulting products observed in experiments.

Hydrocarbons↗

Confocal Raman Microscopy as a Probe of Material Deconstruction in Processed Low-Density Polyethylene Particles

Confocal Raman microscopy was applied to detect structural change within individual particles of low-density polyethylene (LDPE) following chemical and electrochemical processing steps that aimed to facilitate material decomposition. A high numerical aperture (NA) oil-immersion objective enabled depth-profiling through the near surface region (20 μm–40 μm) of irregularly shaped particles with an axial spatial resolution < 2 μm estimated from measurements of instrument detection efficiency profiles. Changes in vibrational bands sensitive to polyethylene crystallinity were evident following treatments and linked to the release of low molecular weight compounds present as additives and products of processing. Effects of processing were probed by monitoring the rise of Raman scattering intensity in vibrational modes associated with polyethylene chains in a zig-zag (trans) conformation near 1128 cm –1 , 1294 cm –1 , and 1418 cm –1 , signaling chain clustering and development of organized, crystalline-like assemblies. Pristine LDPE particles displayed a uniform structure across the near surface region, while particles treated initially with chemical extractant and then further processed displayed increasingly enhanced crystallinity up to the maximum depth probed (40 μm). As a step toward measurements on ensembles of particles, least squares modeling was adapted to derive pure component spectra reflecting crystallinity change within spectral datasets. The work demonstrates high spatial resolution Raman depth-profiling for the characterization of processed polymers using a high NA immersion objective to overcome the limitations of air-objectives often used for confocal Raman microscopy.

Wahiduzzaman, Md. [Department of Chemistry and Bio↗

HIMMELI v1.0: HelsinkI Model of MEthane buiLd-up and emIssion for peatlands

Wetlands are one of the most significant natural sources of methane (CH 4 ) to the atmosphere. They emit CH 4 because decomposition of soil organic matter in waterlogged anoxic conditions produces CH 4 , in addition to carbon dioxide (CO 2 ). Production of CH 4 and how much of it escapes to the atmosphere depend on a multitude of environmental drivers. Models simulating the processes leading to CH 4 emissions are thus needed for upscaling observations to estimate present CH 4 emissions and for producing scenarios of future atmospheric CH 4 concentrations. Aiming at a CH 4 model that can be added to models describing peatland carbon cycling, we composed a model called HIMMELI that describes CH 4 build-up in and emissions from peatland soils. It is not a full peatland carbon cycle model but it requires the rate of anoxic soil respiration as input. Driven by soil temperature, leaf area index (LAI) of aerenchymatous peatland vegetation, and water table depth (WTD), it simulates the concentrations and transport of CH 4 , CO 2 , and oxygen (O 2 ) in a layered one-dimensional peat column. Here, we present the HIMMELI model structure and results of tests on the model sensitivity to the input data and to the description of the peat column (peat depth and layer thickness), and demonstrate that HIMMELI outputs realistic fluxes by comparing modeled and measured fluxes at two peatland sites. As HIMMELI describes only the CH 4 -related processes, not the full carbon cycle, our analysis revealed mechanisms and dependencies that may remain hidden when testing CH 4 models connected to complete peatland carbon models, which is usually the case. Our results indicated that (1) the model is flexible and robust and thus suitable for different environments; (2) the simulated CH 4 emissions largely depend on the prescribed rate of anoxic respiration; (3) the sensitivity of the total CH 4 emission to other input variables is mainly mediated via the concentrations of dissolved gases, in particular, the O 2 concentrations that affect the CH 4 production and oxidation rates; (4) with given input respiration, the peat column description does not significantly affect the simulated CH 4 emissions in this model version.

54 ENVIRONMENTAL SCIENCES↗

Synthesis and energy band characterization of hybrid molecular materials based on organic–polyoxometalate charge-transfer salts

A cationic amphiphilic molecule was synthesized and employed to encapsulate Lindqvist ([M{sub 6}O{sub 19}]{sup 2−}) and Keggin polyoxometalates ([SiM{sub 12}O{sub 40}]{sup 4−}, M=Mo, W) to form hybrid molecules through electrostatic interaction. The X-ray diffraction results illustrate that the former hybrids possess lamellar nanostructures in their solid states, while the latter hybrids show a cubic Im3m packing model with low intensities and poor long-range order. These hybrids have clear charge-transfer characters as shown in their deeper colors and UV–vis diffuse reflectance spectra. According to the reported reduction potentials of the POM acceptors and the band gaps deduced from their diffuse reflectance spectra, we have calculated the theoretical values of the lowest unoccupied molecular orbital (LUMO) position similar to the electron affinity (E{sub A}) of solid materials. Such energy level parameters are comparable to those of electroluminescence and electron-transport materials commonly used in organic electroluminescence devices. These organic–polyoxometalate charge-transfer salts have more advantages, such as higher decomposition temperatures, easier film fabrication and better electron affinities, which presumably would be used for electron-transport materials in the area of the electroluminescence. - Graphical abstract: Hybrid molecular materials with charge-transfer characters formed by a positively charged donor L and acceptors of the Lindqvist-type and Keggin-type POMs have lamellar and cubic structures in their solid state. - Highlights: • Charge-transfer salts are obtained by self-assembling POMs with an anthracene cation. • Their energy parameters are comparable to those of optoelectronic materials in OLEDs. • These POM-based hybrids could be applied in the area of optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exploring redshift-space distortions in large-scale structure

We explore and compare different ways large-scale structure observables in redshift-space and real space can be connected. These include direct computation in Lagrangian space, moment expansions and two formulations of the streaming model. Here we derive for the first time a Fourier space version of the streaming model, which yields an algebraic relation between the real- and redshift-space power spectra which can be compared to earlier, phenomenological models. By considering the redshift-space 2-point function in both configuration and Fourier space, we show how to generalize the Gaussian streaming model to higher orders in a systematic and computationally tractable way. We present a closed-form solution to the Zeldovich power spectrum in redshift space and use this as a framework for exploring convergence properties of different expansion approaches. While we use the Zeldovich approximation to illustrate these results, much of the formalism and many of the relations we derive hold beyond perturbation theory, and could be used with ingredients measured from N-body simulations or in other areas requiring decomposition of Cartesian tensors times plane waves. Lastly, we finish with a discussion of the redshift-space bispectrum, bias and stochasticity and terms in Lagrangian perturbation theory up to 1-loop order.

79 ASTRONOMY AND ASTROPHYSICS↗

Electrostatic contribution from solvent in modulating single-walled carbon nanotube association

We perform all-atom molecular dynamics simulations to compute the potential of mean force (PMF) between two (10,10) single-walled carbon nanotubes solvated in pure nonpolarizable SPC/E and polarizable TIP4P-FQ water, at various temperatures. In general, the reversible work required to bring two nanotubes from a dissociated state (free energy reference) to contact state (free energy minimum) is more favorable and less temperature-dependent in TIP4P-FQ than in SPC/E water models. In contrast, molecular properties and behavior of water such as the spatially-resolved water number density (intertube, intratube, or outer regions), for TIP4P-FQ are more sensitive to temperature than SPC/E. Decomposition of the solvent-induced PMF into different spatial regions suggests that TIP4P-FQ has stronger temperature dependence; the opposing destabilizing/stabilizing contributions from intertube water and more distal water balance each other and suppress the temperature dependence of total association free energy. Further investigation of hydrogen bonding network in intertube water reveals that TIP4P-FQ retains fewer hydrogen bonds than SPC/E, which correlates with the lower water number density in this region. This reduction of hydrogen bonds affects the intertube water dipoles. As the intertube volume decreases, TIP4P-FQ dipole moment approaches the gas phase value; the distribution of dipole magnitude also becomes narrower due to less average polarization/perturbation from other water molecules. Our results imply that the reduction of water under confinement may seem trivial, but underlying effects to structure and free energetics are non-negligible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Proper orthogonal decomposition-based spectral higher-order stochastic estimation

A unique routine, capable of identifying both linear and higher-order coherence in multiple-input/output systems, is presented. The technique combines two well-established methods: Proper Orthogonal Decomposition (POD) and Higher-Order Spectra Analysis. The latter of these is based on known methods for characterizing nonlinear systems by way of Volterra series. In that, both linear and higher-order kernels are formed to quantify the spectral (nonlinear) transfer of energy between the system's input and output. This reduces essentially to spectral Linear Stochastic Estimation when only first-order terms are considered, and is therefore presented in the context of stochastic estimation as spectral Higher-Order Stochastic Estimation (HOSE). The trade-off to seeking higher-order transfer kernels is that the increased complexity restricts the analysis to single-input/output systems. Low-dimensional (POD-based) analysis techniques are inserted to alleviate this void as POD coefficients represent the dynamics of the spatial structures (modes) of a multi-degree-of-freedom system. The mathematical framework behind this POD-based HOSE method is first described. The method is then tested in the context of jet aeroacoustics by modeling acoustically efficient large-scale instabilities as combinations of wave packets. The growth, saturation, and decay of these spatially convecting wave packets are shown to couple both linearly and nonlinearly in the near-field to produce waveforms that propagate acoustically to the far-field for different frequency combinations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Assessment of RELAP5-3D Code with Molten Salt Heat Transfer Experiments

The accurate thermal-hydraulic assessment of thermal storage systems is crucial for addressing the integrity and performance of the storage system design. This is particularly important for thermal storage systems using molten salts as a heat transport and storage medium, as the chemical corrosion and erosion by the high-temperature molten salts can cause serious damage to the structural components of the storage system. To understand these effects for TerraPower’s Natrium® Demonstration Reactor design, the system thermal-hydraulic analysis code, RELAP5-3D, is utilized to analyze the thermal storage system. This study evaluates two heat transfer correlations implemented in the RELAP5-3D code—the Dittus-Boelter and Gnielinski correlations—using selected benchmark cases from two molten salt heat transfer experiments conducted at Xi’an Jiao Tong University and the German Aerospace Center. The Nusselt numbers calculated using the Gnielinski correlation agree with the experimental data within ±5% of the relative deviations at 300°C and 400°C. With the increasing Reynolds numbers, the Dittus-Boelter correlation underestimates the Nusselt numbers by up to 22% compared to the Gnielinski correlation. Comparison of the RELAP5-3D calculation results with experimental data at a high temperature of 550°C revealed that the thermo-chemical characteristics of solar salt at high temperatures surpassing the decomposition temperatures of nitrate salts reduce the accuracy of heat transfer model of the RELAP5-3D code. Specifically, it has been observed that the temperatures of the wall surface and liquid near the wall can surpass the decomposition temperatures, even though the bulk temperature of molten salts remains significantly lower than these decomposition temperatures. In summary, this study recommends the use of the Gnielinski correlation for the heat transfer analysis of molten salt, rather than the Dittus-Boelter correlation.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

Real-time POD-CFD Wind-Load Calculator for PV Systems

The primary objective of this project is to create an accurate web-based real-time wind-load calculator. This is of paramount importance for (1) the rapid and accurate assessments of the uplift and downforce loads on a PV mounting system, (2) identifying viable solutions from available mounting systems, and therefore helping reduce the cost of mounting hardware and installation. Wind loading calculations for structures are currently performed according to the American Society of Civil Engineers/ Structural Engineering Institute Standard ASCE/SEI 7; the values in this standard were calculated from simplified models that do not necessarily take into account relevant characteristics such as those from full 3D effects, end effects, turbulence generation and dissipation, as well as minor effects derived from shear forces on installation brackets and other accessories. This standard does not include provisions that address the special requirements of rooftop PV systems, and attempts to apply this standard may lead to significant design errors as wind loads are incorrectly estimated. Therefore, an accurate calculator would be of paramount importance for the preliminary assessments of the uplift and downforce loads on a PV mounting system, identifying viable solutions from available mounting systems, and therefore helping reduce the cost of the mounting system and installation. The challenge is that although a full-fledged three-dimensional computational fluid dynamics (CFD) analysis would properly and accurately capture the complete physical effects of air flow over PV systems, it would be impractical for this tool, which is intended to be a real-time web-based calculator. CFD routinely requires enormous computation times to arrive at solutions that can be deemed accurate and grid-independent even in powerful and massively parallel computer platforms.

14 SOLAR ENERGY↗

Thermal Inspection of a Composite Fuselage Section Using theMethod of Proper Generalized Decomposition

Proper Generalized Decomposition (PGD) is a reduced order modeling technique for the simulation of physical systems whose governing equations depend on boundary conditions, initial conditions, material properties, and geometric parameters. It uses separated representations of system covariates combined with an iterative approximation method known as successive enrichment in order to compute an accurate parameter-dependent approximation to the full governing equations. PGD can also be used as an alternative to the Singular Value Decomposition (SVD) of a matrix and therefore as an alternative to PCA thermography. In this paper PGD was used to analyze data derived from the inspection of a composite fuselage forward section using flash thermography, and the results were compared against the standard PCA approach.

Nondestructive Evaluation↗

Fluid-Thermal-Structural Interactions Induced by an Asymmetric Shock-Wave/Boundary-Layer Interaction in a Mach-6 Compression Corner

An experimental study is conducted of the fluid-thermal-structural interaction of a clamped compliant panel exposed to a three dimensional shock-wave/boundary-layer interaction (SWBLI) induced by a Mach-6 compression ramp with a spanwise nonuniform incoming boundary layer. The nonuniform boundary layer was produced by placing trips on one side of the upstream flat plate, resulting in largely turbulent flow on the tripped side and transitional flow on the untripped side. Measurements of the flowfield confirmed that the tripped boundary layer contained elevated levels of unsteadiness, and the SWBLI was observed to vary from attached to fully separated as the ramp angle was increased from 10◦ to 38◦; the separation region on the tripped side of the panel was noticeably smaller, showing the elevated turbulence levels of the tripped-side flow to remain relatively localized rather than diffusing across the whole model. Full-field, time-resolved panel deformations were measured using high-speed photogrammetry and the vibrational response at each compression angle was characterized. Although the measured modes conformed largely to those from classical clamped-plate theory, some skewing of the mode shapes was observed. IR thermography highlighted regions of the compliant region where elevated temperatures were likely to promote thermal softening effects to the transient panel response. The quasi-static deformation and stress field was used to characterize the internal stress factor of each mode and showed a meaningful relationship between transient panel response and stress contained within each mode: modes with antinodes lying in high-stress areas of the plate tended to exhibit increases in vibrational frequency and decreases in vibrational power, whereas the opposite was true for modes with antinodes in low-stress areas.

Spectral Proper Orthogonal Decomposition↗

Litter quantity, litter chemistry, and soil texture control changes in soil organic carbon fractions under bioenergy cropping systems of the North Central U.S.

Soil organic carbon (SOC) storage is a critical component of the overall sustainability of bioenergy cropping systems. Predicting the influence of cropping systems on SOC under diverse scenarios requires a mechanistic understanding of the underlying processes driving SOC accumulation and loss. We used a density fractionation technique to isolate three SOC fractions that are conceptualized to vary in SOC protection from decomposition. The free light fraction (FLF) is particulate SOC that is present in the inter-aggregate soil matrix, the occluded light fraction (OLF) is contained within aggregates, and the heavy fraction (HF) is associated with minerals. We evaluated surface (0 to 10 cm depth) SOC fraction changes from baseline conditions 5 years after biofuel cropping system establishment at two temperate sites with contrasting soil textures. The biofuel cropping systems included no-till maize, switchgrass, prairie, and hybrid poplar. The FLF concentration (g fraction C g bulk soil-1) did not change significantly from baseline levels under any of the cropping systems at either site after 5 years. Except for poplar, OLF concentrations were reduced in all systems at the site with coarse-textured soils and maintained at the site with fine-textured soils. In poplar systems, OLF concentrations were maintained on coarse-textured soils and increased on fine-textured soils. The HF concentrations also increased under poplar on the coarse-textured soil. A structural equation model indicated that OLF concentrations increased with lower litter C:N, and HF concentrations increased with greater litter quantity and lower litter C:N mass ratios. C:N increased over time within all SOC fractions, suggesting that all pools are sensitive to land-use change on sub-decadal timescales. In agreement with modern SOC theory, our empirical results indicate that increasing litter input quantity and promoting plant species with low C:N litter may improve SOC storage in aggregate and mineral-associated soil fractions.

09 BIOMASS FUELS↗

Biochemical modeling of microbial memory effects and catabolite repression on soil organic carbon compounds

Here, we report that microbial decomposition of Soil Organic Matter (SOM) is largely controlled by environmental and edaphic factors such as temperature, pH, and moisture. However, microbial metabolism is controlled by catabolite repression, which leads microbes to grow on preferred nutrient and energy sources first. In particular, Catabolite Repression for Carbon (CR-C) defines the hierarchical preference of bacteria for particular C sources. This control depends on the presence of signal molecules conferring bacteria a memory for recent growth conditions on less preferred C sources. The combined effect of catabolite repression and microbial memory (called here Memory-Associated Catabolite Repression for Carbon, MACR-C) has not yet been investigated in detail. First, we use observations and a numerical model to test the hypothesis that MACR-C explains substrate preferential consumption in a simple, 2-C substrate system, whereas Michaelis-Menten-Monod kinetics of competitive substrate consumption, non-competitive inhibition, or their combination, do not. Next, we carry out numerical analyses to explore the sensitivity of (1) estimated parameters to experimental observations and (2) model structure to steady-state substrate concentration under pulse or continuous substrate application. These results show that MACR-C substantially affected substrate consumption and microbial readiness to switch between C sources.

54 ENVIRONMENTAL SCIENCES↗

Development of Multiobjective Optimization Techniques for Sonic Boom Minimization

A discrete, semi-analytical sensitivity analysis procedure has been developed for calculating aerodynamic design sensitivities. The sensitivities of the flow variables and the grid coordinates are numerically calculated using direct differentiation of the respective discretized governing equations. The sensitivity analysis techniques are adapted within a parabolized Navier Stokes equations solver. Aerodynamic design sensitivities for high speed wing-body configurations are calculated using the semi-analytical sensitivity analysis procedures. Representative results obtained compare well with those obtained using the finite difference approach and establish the computational efficiency and accuracy of the semi-analytical procedures. Multidisciplinary design optimization procedures have been developed for aerospace applications namely, gas turbine blades and high speed wing-body configurations. In complex applications, the coupled optimization problems are decomposed into sublevels using multilevel decomposition techniques. In cases with multiple objective functions, formal multiobjective formulation such as the Kreisselmeier-Steinhauser function approach and the modified global criteria approach have been used. Nonlinear programming techniques for continuous design variables and a hybrid optimization technique, based on a simulated annealing algorithm, for discrete design variables have been used for solving the optimization problems. The optimization procedure for gas turbine blades improves the aerodynamic and heat transfer characteristics of the blades. The two-dimensional, blade-to-blade aerodynamic analysis is performed using a panel code. The blade heat transfer analysis is performed using an in-house developed finite element procedure. The optimization procedure yields blade shapes with significantly improved velocity and temperature distributions. The multidisciplinary design optimization procedures for high speed wing-body configurations simultaneously improve the aerodynamic, the sonic boom and the structural characteristics of the aircraft. The flow solution is obtained using a comprehensive parabolized Navier Stokes solver. Sonic boom analysis is performed using an extrapolation procedure. The aircraft wing load carrying member is modeled as either an isotropic or a composite box beam. The isotropic box beam is analyzed using thin wall theory. The composite box beam is analyzed using a finite element procedure. The developed optimization procedures yield significant improvements in all the performance criteria and provide interesting design trade-offs. The semi-analytical sensitivity analysis techniques offer significant computational savings and allow the use of comprehensive analysis procedures within design optimization studies.

Chattopadhyay, Aditi↗