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JPL-ANTOPT computer program designed to help engineers optimize microwave antenna structures by use of path-length- and pointing-error-analysis calculations. Program is package of codes and subroutines added to MSC/NASTRAN program. Written in MSC/NASTRAN's(TM) Direct Matrix Abstraction Programming (DMAP) language.
Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary computational speed and energy efficiency but with the caveat that they were designed for tensor contractions (matrix–matrix multiplications) using only low-precision floating-point operations. Despite this perceived limitation, we demonstrate how tensor cores can be applied with high efficiency to the challenging and numerically sensitive problem of quantum-based Born–Oppenheimer molecular dynamics, which requires highly accurate electronic structure optimizations and conservative force evaluations. The interatomic forces are calculated on-the-fly from an electronic structure that is obtained from a generalized deep neural network, where the computational structure naturally takes advantage of the exceptional processing power of the tensor cores and allows for high performance in excess of 100 Tflops on a single Nvidia A100 GPU. Stable molecular dynamics trajectories are generated using the framework of extended Lagrangian Born–Oppenheimer molecular dynamics, which combines computational efficiency with long-term stability, even when using approximate charge relaxations and force evaluations that are limited in accuracy by the numerically noisy conditions caused by the low-precision tensor core floating-point operations. A canonical ensemble simulation scheme is also presented, where the additional numerical noise in the calculated forces is absorbed into a Langevin-like dynamics.
Numerical optimization algorithms require the knowledge of an initial set of design variables. Starting from an initial design x(sup 0), improved solutions are obtained by updating the design iteratively in a way prescribed by the particular algorithm used. If the algorithm is successful, convergence is achieved to a local optimal solution. Let A denote the iterative procedure that characterizes a typical optimization algorithm, applied to the problem: Find x belonging to R(sup n) that maximizes f(x) subject to x belonging to Omega contained in R(sup n). We are interested in problems with several local maxima (x(sub j))(sup *), j=1, ..., m, in the feasible design space Omega. In general, convergence of the algorithm A to a specific solution (x(sub j))(sup *) is determined by the choice of initial design x(sup 0). The domain of convergence D(sub j) of A associated with a local maximum (x(sub j))(sup *) is a subset of initial designs x(sup 0) in Omega such that the sequence (x(sup k)), k=0,1,2,... defined by x(sup k+1) = A(x(sup k)), k=0,1,... converges to (x(sub j))(sup *). The set D(sub j) is also called the basin of attraction of (x(sub j))(sup *). Cayley first proposed the problem of finding the basin of attraction for Newton's method in 1897. It has been shown that the basin of attraction for Newton's method exhibits chaotic behavior in problems with polynomial objective. This implies that there may be regions in the feasible design space where arbitrarily close starting points will converge to different local optimal solutions. Furthermore, the boundaries of the domains of convergence may have a very complex, even fractal structure. In this paper we show that even simple structural optimization problems solved using standard gradient based (first order) algorithms exhibit similar features.
This report describes the preliminary results of an investigation on component reliability analysis and reliability-based design optimization of thin-walled circular composite cylinders with average diameter and average length of 15 inches. Structural reliability is based on axial buckling strength of the cylinder. Both Monte Carlo simulation and First Order Reliability Method are considered for reliability analysis with the latter incorporated into the reliability-based structural optimization problem. To improve the efficiency of reliability sensitivity analysis and design optimization solution, the buckling strength of the cylinder is estimated using a second-order response surface model. The sensitivity of the reliability index with respect to the mean and standard deviation of each random variable is calculated and compared. The reliability index is found to be extremely sensitive to the applied load and elastic modulus of the material in the fiber direction. The cylinder diameter was found to have the third highest impact on the reliability index. Also the uncertainty in the applied load, captured by examining different values for its coefficient of variation, is found to have a large influence on cylinder reliability. The optimization problem for minimum weight is solved subject to a design constraint on element reliability index. The methodology, solution procedure and optimization results are included in this report.
Seismic analysis of structures, systems, and components (SSCs), including the consideration of soil-structure interaction (SSI) effects, is an important and required step in the design and licensing of nuclear power plant SSCs important to safety. Historically, the SSI analysis of nuclear structures has been performed using equivalent linear methods. However, there has been considerable industry investment in alternative seismic design and analysis approaches to reduce the construction cost of new reactors. Toward that goal and in alignment with the Licensing Modernization Project (LMP) framework, the Nuclear Regulatory Commission (US NRC) has proposed a risk-informed, performance-based approach to seismic design that allows inelastic response in those nuclear plant structures not required for confinement. As a complementary effort, reactor designers are exploring nonlinear seismic analysis methods to optimize structural designs and reduce construction costs.
This volume summarizes the tasks performed by E-Systems during Phase 2 of a study evaluating the structural modifications required to install the Stratospheric Observatory for Infrared Astronomy, SOFIA in the Boeing 747 airplane. An optimal structural modification concept for installation of the Infrared telescope is identified, and the concept is validated by analysis of the static and dynamic characteristics of the modified structure.
This paper considers the problem of robot-structure coupling dynamics during in-space robotic assembly of large flexible structures. A two-legged walking robot is used as a construction agent, whose primary goal is to stably walking on the flexible structure while carrying a substructure component to a designated location. The reaction forces inserted by the structure to the walking robot are treated as bounded disturbance inputs, and a trajectory tracking robotic controller is proposed that combines the standard full state feedback motion controller and an adaptive controller to account for the disturbance inputs. In this study, a reduced-order Euler-Bernoulli beam structure model is adapted, and a finite number of co-located sensors and actuators are distributed along the span of the beam structure. The robot-structure coupling forces are treated as a bounded external forcing function to the structure, and hence an output covariance constraint problem can be formulated, in terms of linear matrix inequality, for optimal structure control by utilizing the direct output feedback controllers. The numerical simulations show the effectiveness of the proposed robot-structure modeling and control methodology.
Functionally graded materials (FGMs) are highly advanced continuous or discontinuous structures whose structural and material properties vary along a singular geometric dimension either in the axial or radial direction. Here, the radial gradient FGM design makes for an optimal structural design to incorporate a bi-metallic structure with a copper-based high entropy alloy (Cu-HEA) with good mechanical properties and high irradiation resistance, and Chromium (Cr) with great corrosion resistance. This study focuses on the experimental design of a metal powder loading mechanism to fabricate a bi-metallic radial gradient structure using Cu-HEA and 99.9 % pure Cr metal powders. The powder loading strategy uses custom-designed concentric cylindrical dividers to separate the individual compositions. Two benchtop trial runs were performed for design optimization. The optimized design was then implemented to eventually load the HEA and Cr powders for consolidation via powder metallurgy hot isostatic pressing (PM-HIP). The electron microscopy analysis reveals the successful fabrication of the radial gradient structure with the chemical mapping analysis, demonstrating the gradual composition shift from the HEA at the center to the pure-Cr at the periphery via a three-step gradient.
Parametric solid and surface models of the crew exploration vehicle (CEV) command module (CM) structure concepts are developed for rapid finite element analyses, structural sizing and estimation of optimal structural mass. The effects of the structural configuration and critical design parameters on the stress distribution are visualized, examined to arrive at an efficient design. The CM structural components consisted of the outer heat shield, inner pressurized crew cabin, ring bulkhead and spars. For this study only the internal cabin pressure load case is considered. Component stress, deflection, margins of safety and mass are used as design goodness criteria. The design scenario is explored by changing the component thickness parameters and materials until an acceptable design is achieved. Aluminum alloy, titanium alloy and an advanced composite material properties are considered for the stress analysis and the results are compared as a part of lessons learned and to build up a structural component sizing knowledge base for the future CEV technology support. This independent structural analysis and the design scenario based optimization process may also facilitate better CM structural definition and rapid prototyping.
The problems of determining a feedback controller or estimator that optimizes an H2 performance criterion involving a collection of plant models is considered. The approach is based upon fixed-structure optimization in which the estimator or controller order is fixed prior to the development of optimality conditions. The question of maximal controller order is also investigated.
Multiple nonlinear programming methods are combined in the method of equilibrium programming. Equilibrium programming theory has been appied to problems in operations research, and in the present study it is investigated as a framework to solve structural design problems. Several existing formal methods for structural optimization are shown to actually be equilibrium programming methods. Additionally, the equilibrium programming framework is utilized to develop a new structural design method. Selected computational results are presented to demonstrate the methods.
A fundamental problem facing controls-structures analysts is a means of determining the trade-offs between structural design parameters and control design parameters in meeting some particular performance criteria. Developing a general optimization-based design methodology integrating the disciplines of structural dynamics and controls is a logical approach. The objective of this study is to develop such a method. Classical design methodology involves three phases. The first is structural optimization, wherein structural member sizes are varied to minimize structural mass, subject to open-loop frequency constraints. The next phase integrates control and structure design with control gains as additional design variables. The final phase is analysis of the 'optimal' integrated design phase considering 'real' actuators and 'standard' member sizes. The control gains could be further optimized for fixed structure, and actuator saturation constraints could be imposed. However, such an approach does not take full advantage of opportunities to tailor the structure and control system design as one system.
Progress, significant results, and future plans regarding the following project objectives are presented: (a) Develop techniques for optimizing structural analysis of basement trends in arid regions with extremely subdued topography and/or thin aeolian cover. b) Apply results of (a) to map the southern extension of the Hamisana Shear Zone and the western extension of Nakasib Suture. c) Apply results of (b) to constrain the roles of terrane accretion and strike-slip re-organization for late Precambrian crustal evolution in NE Africa.
Computer algorithm aids in selection of active constraints on structural design via optimality-criterion method-- highly useful way of ensuring lightweight, low-cost structures.
Creatine is a performance-enhancing supplement with two widely available commercial solid forms, namely, creatine monohydrate (creatine·H 2 O) and creatine HCl, the latter of which does not have a reported crystal structure. Moreover, commercial formulations of creatine may contain creatinine, an undesired impurity phase resulting from the self-cyclization of creatine during manufacturing. Therefore, reliable methods for characterizing the different solid forms of creatine and detecting the presence of creatinine are essential. Herein, we address these challenges using 13 C, 15 N, and 35 Cl solid-state NMR (SSNMR) spectroscopy to obtain distinct spectral fingerprints for creatine·H 2 O and creatine HCl, along with creatinine and creatinine HCl. The acquisition of these SSNMR spectra offers a robust approach for both the rapid characterization of each solid form and the detection of the impurity phases. Additionally, quadrupolar NMR crystallography-guided crystal structure prediction (QNMRX-CSP) was applied for the de novo crystal structure determination of creatine HCl, which was validated by the subsequently determined single-crystal X-ray diffraction (SCXRD) structure. Finally, to investigate the relationship between NMR parameters and structural features, 13 C and 15 N chemical shifts and 35 Cl electric field gradient (EFG) tensors were computed from geometry-optimized structures of the four solid forms by using dispersion-corrected DFT-D2* methods. Finally, this integrative approach offers a powerful framework for advancing the structural understanding and quality control of creatine-based supplements and next-generation formulations, as well as a wide range of other solid pharmaceuticals and nutraceuticals.
In this study, we have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface, corresponding to the π∙∙∙π (parallel displaced or PD(C 2h ), minimum) and CH∙∙∙π (T-shaped or T(C 2v ), transition state) and tilted T-shaped (or TT(Cs), minimum) bonding scenarios considering both the structure and binding energy. The CCSD(T)/CBS binding energies are -2.65 ± 0.02 (PD), -2.74 ± 0.03 (T), and -2.83 ± 0.01 kcal mol -1 (TT). To this end, the CH∙∙∙π is ~0.2 kcal mol -1 stronger than the π∙∙∙π interaction, whereas the tilting of the CH donating benzene molecule with respect to the other benzene is worth 0.1 kcal mol -1 . As previously discussed in the literature, the MP2 level of theory does not provide a close match for either the energy or structure, yet the SCS-MP2 yields structures in excellent agreement with respect to the CCSD(T) result. It is found that the SCS-MI-MP2 also gives optimized structures very close to SCS-MP2 (within ~0.01 Å of the benchmark). Despite the closer match in structure, the spin-biased MP2 methods (SCS-, SCS-MI-, and SOS-MP2) incorrectly predict the relative stabilities of the isomers. That said, none of the spin biased MP2 methods offers a good compromise between energy and structure for the systems examined. Finally, the CCSD(T)/CBS benchmarks were used to assess the performance of 13 DFT functionals selected from different rungs of Jacob's ladder. Several functionals such as TPSS-D3, B3LYP-D3, B97-D, B97-D3, and B2PLYP-D3 provided a good description of the binding energies for both CH∙∙∙π and π∙∙∙π interactions, yielding values within 6% of the CCSD(T)/CBS benchmark values. Unlike the MP2 methods, these functionals correctly predict the relative stability of the PD(C 2h ) and T(C 2v ) dimers. Further, we find that there is no systematic improvement as Jacob's ladder is ascended (increased complexity of functional). The best functionals that result in a good compromise between structure and energy accuracy are B97-D3 and B2PLYP-D3 for both the CH∙∙∙π and π∙∙∙π interaction. Despite the impressive performance of these functionals, a challenge that remains is ensuring the transferability of these density functionals in accurately describing the interaction between dimers of larger aromatic molecules, the latter requiring high-level benchmarks for these systems.
Neural network potentials (NNPs) can greatly accelerate atomistic simulations relative to ab initio methods, allowing one to sample a broader range of structural outcomes and transformation pathways. In this work, we demonstrate an active sampling algorithm that trains an NNP that is able to produce microstructural evolutions with accuracy comparable to those obtained by density functional theory, exemplified during structure optimizations for a model Cu–Ni multilayer system. We then use the NNP, in conjunction with a perturbation scheme, to stochastically sample structural and energetic changes caused by shear-induced deformation, demonstrating the range of possible intermixing and vacancy migration pathways that can be obtained as a result of the speedups provided by the NNP. The code to implement our active learning strategy and NNP-driven stochastic shear simulations is openly available at https://github.com/pnnl/Active-Sampling-for-Atomistic-Potentials .
A substantial effort has been made to implement an enhanced aerodynamic modeling capability in the Higher-fidelity Conceptual Design and structural optimization tool. This additional capability is needed for a rapid, physics-based method of modeling advanced aircraft concepts at risk of structural failure due to dynamic aeroelastic instabilities. To adequately predict these instabilities, in particular for transonic applications, a generalized aerodynamic matching algorithm was implemented to correct the doublet-lattice model available in Nastran using solution data from a priori computational fluid dynamics anal- ysis. This new capability is demonstrated for two tube-and-wing aircraft configurations, including a Boeing 737-200 for implementation validation and the NASA D8 as a first use case. Results validate the current implementation of the aerodynamic matching utility and demonstrate the importance of using such a method for aircraft configurations featuring fuselage-wing aerodynamic interaction.