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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23

Structural investigation of protein kinase C inhibitors

The phospholipid and Ca2+ dependent protein kinase (PKC) plays an essential role in a variety of cellular events. Inhibition of PKC was shown to arrest growth in tumor cell cultures making it a target for possible antitumor therapy. Calphostins are potent inhibitors of PKC with high affinity for the enzyme regulatory site. Structural characteristics of calphostins, which confer the inhibitory activity, are investigated by comparing their optimized structures with the existing models for PKC activation. The resulting model of inhibitory activity assumes interaction with two out of the three electrostatic interaction sites postulated for activators. The model shows two sites of hydrophobic interaction and enables the inhibitory activity of gossypol to be accounted for.

NASA Discipline Exobiology↗

An integrated computer procedure for sizing composite airframe structures

A computerized algorithm to generate cross-sectional dimensions and fiber orientations for composite airframe structures is described, and its application in a wing structural synthesis is established. The algorithm unifies computations of aeroelastic loads, stresses, and deflections, as well as optimal structural sizing and fiber orientations in an open-ended system of integrated computer programs. A finite-element analysis and a mathematical-optimization technique are discussed.

Sobieszczanski-Sobieski, J.↗

Method of Moving Asymptotes Optimization Algorithm in Python

Python implementation of the Method of Moving Asymptotes optimization algorithm described in[Svanberg, K., The method of moving asymptotes- a new method for structural optimization. International journal for numerical methods in engineering, 1987. 24(2): p.359 (https://onlinelibrary.wiley.com/doi/abs/10.1002/nme.1620240207). Originally implemented in[GetDP](https://ieeexplore.ieee.org/stamp/stamp.jsp?arnumber=717799) [project](https://gitlab.onelab.info/getdp/getdp), although it has been deleted in their repository.

Salazar De Troya, Miguel↗

Dataset from Manuscript: CO2 Electroreduction on Borated Copper Surfaces: Boron Active Sites, not Copper

(1) hcoverage-gcga: .db files with structures and data from GCGA sampling at various potentials (2) hcoverage-gcdft/vaspSC-finished.db: .db file with GCDFT calculations and structures on the sub-ensemble of various H coverages on CuB(3) int_ts: Optimized structures of intermediates and transition states for HER (H26.db and H39.db for LC and HC respectively), B migration (H33.db and H34.db), and CORR (H26.db and H39.db for LC and HC respectively)

Boron↗

Benders Decomposition Using Graph Modeling and Multi-Parametric Programming

Benders decomposition is a widely used method for solving large and structured optimization problems, but its performance is affected by the repeated solution of subproblems. We propose a flexible and modular algorithmic framework for accelerating Benders decomposition. Specifically, we express the problem structure by using a graph-theoretic modeling abstraction in which nodes represent optimization subproblems and edges represent connectivity between subproblems. A key innovation of our approach is that we embed multiparametric programming (mp) surrogates for node subproblems, which maps the exact analytical map of the subproblem solution space. The use of mp surrogates allows us to replace subproblem solves with fast look-ups and function evaluations for primal and dual variables during the iterative Benders process. We formally show the equivalence between classical Benders cuts and those derived from the mp solution. We implement our framework in the open-source PlasmoBenders.jl software package. To demonstrate the capabilities of the proposed framework, we apply it to a two-stage stochastic programming problem, which aims to make optimal capacity expansion decisions under market uncertainty. We evaluate both single-cut and multicut variants of Benders decomposition and show that the use of mp surrogates achieves substantial speedups in subproblem solve time, while preserving the convergence guarantees of Benders decomposition. We highlight advantages in solution analysis and interpretability that is enabled by mp critical region tracking; specifically, we show that these reveal how decisions evolve geometrically across the Benders search. Our results aim to demonstrate that combining surrogate modeling with graph modeling offers a promising and extensible foundation for structure-exploiting decomposition. In addition, by decomposing the problem into more tractable subproblems, the proposed approach also aims to overcome scalability issues of mp. Finally, the use of mp surrogates provides a unifying and modular optimization framework that enables the representation of heterogeneous node subproblems as modeling objects with a homogeneous structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exponential approximations in optimal design

One-point and two-point exponential functions have been developed and proved to be very effective approximations of structural response. The exponential has been compared to the linear, reciprocal and quadratic fit methods. Four test problems in structural analysis have been selected. The use of such approximations is attractive in structural optimization to reduce the numbers of exact analyses which involve computationally expensive finite element analysis.

Belegundu, A. D.↗

The use of the Regier number in the structural design with flutter constraints

This preliminary investigation introduces the use of the Regier number as a flutter constraint criterion for aeroelastic structural optimization. Artificial neural network approximations are used to approximate the flutter criterion requirements as a function of the design Mach number and the parametric variables defining the aspect ratio, center of gravity, taper ratio, mass ratio, and pitch inertia of the wing. The presented approximations are simple enough to be used in the preliminary design stage without a well defined structural model. An example problem for a low-speed, high-aspect-ratio, light-aircraft wing is presented. The example problem is analyzed for the flutter Mach number using doublet lattice aerodynamics and the PK solution method. The use of the Regier number constraint criterion to optimize the example problem for minimum structural mass while maintaining a constant flutter Mach number is demonstrated.

Dunn, H. J.↗

Aeroelastic Optimization of Generalized Tube and Wing Aircraft Concepts Using HCDstruct Version 2.0

Major enhancements were made to the Higher-fidelity Conceptual Design and structural optimization (HCDstruct) tool developed at NASA Langley Research Center (LaRC). Whereas previous versions were limited to hybrid wing body (HWB) configurations, the current version of HCDstruct now supports the analysis of generalized tube and wing (TW) aircraft concepts. Along with significantly enhanced user input options for all air- craft configurations, these enhancements represent HCDstruct version 2.0. Validation was performed using a Boeing 737-200 aircraft model, for which primary structure weight estimates agreed well with available data. Additionally, preliminary analysis of the NASA D8 (ND8) aircraft concept was performed, highlighting several new features of the tool.

Quinlan, Jesse R.↗

Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane

Boron-containing materials, such as hexagonal boron nitride (h-BN), recently shown to be active and selective catalysts for the oxidative dehydrogenation of propane (ODHP), have been shown to undergo significant surface oxyfunctionalization and restructuring. Although experimental ex situ studies have probed the change in chemical environment on the surface, the structural evolution of it under varying reaction conditions has not been established. Herein, we perform global optimization structure search with a grand canonical genetic algorithm to explore the chemical space of off-stoichiometric restructuring of the h-BN surface under ambient as well as ODHP-relevant conditions. A grand canonical ensemble representation of the surface is established, and the predicted 11B solid-state NMR spectra are consistent with previous experimental reports. In addition, we investigated the relative sliding of h-BN sheets and how it influences the surface chemistry with ab initio molecular dynamics simulations. Furthermore, the B–O linkages on the edges are found to be significantly strained during the sliding, causing the metastable sliding configurations to have higher reactivity toward the activation of propane and water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fast Catalysis at Low Overpotential: Designing Efficient Dicationic Re(bpy 2+ )(CO) 3 I Electrocatalysts for CO 2 Reduction

Here we report a series of isomeric, dicationic Re(bpy 2+ )(CO) 3 I com-plexes with bpy (2,2'-bipyridine) modified by two phenyl-CH 2 -(NMe 3 )+ pendants with cations located at variable distances from the active site for electrocatalytic CO 2 reduction in CH 3 CN/2.8 M H 2 O. The position of the cationic groups dramatically increases the rate of catalysis by 800-fold, from 1.2 to 950 s -1 , with a minor increase in overpotential. Acceleration is due to stabilization of the initial CO 2 adduct and lowering of ΔG ‡ for C-OH bond cleavage by Coulombic stabilization of anionic charges. Performance may be enhanced by accumulation in the electrochemical double layer. Transition state stabilization in the optimized isomer unlocks the low overpotential "protonation-first" pathway, highlighting the sizable effects of subtle structural optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data Structure Alchemy

In an increasingly more data-driven world, the project set out to uncover the first principles of data-structure design, chart the immense design space they form, and build automation that can synthesize an optimal structure, or even a whole storage engine, for any given workload, hardware platform, and cost target. Data structures are at the center of every computational system and are directly responsible for its performance. Two core technical thrusts were defined: 1) Mapping design spaces for key data-centric abstractions (filters, hash functions, storage-engine layouts, neural-network topologies, blockchain protocols, image layouts, etc.). 2) Developing search & synthesis algorithms, initially analytical cost models, later neural-guided bi-level optimisers that navigate sextillions of candidate designs in seconds and materialise the best one as ready‐to-run code. This report distills the key insights, accomplishments, and impact.

97 MATHEMATICS AND COMPUTING↗

Manufacturing Full-Scale High Gradient Copper Accelerators: Electron Beam Welding and Allied Processes

This DOE ARDAP-funded study examines the technical and business feasibility of manufacturing high-gradient normal conducting RF (NCRF) copper accelerating structures using electron beam welding (EBW) instead of conventional high-temperature brazing. The core motivation is material performance: brazing softens copper significantly, while hard copper alloys have demonstrated ~75% higher operational gradients in SLAC tests, making cold-joining techniques highly attractive. EBW, applied to split-cell (half or quadrant) structure designs, preserves copper hardness away from the weld joint and simplifies machining — but industrial process optimization remains immature and a substantial learning curve is expected. The business case was modeled for two scenarios: a greenfield EBW linac company (> $10M upfront costs, viable above ~30 units/year) and an EBW division added to an existing accelerator firm to reduce risk and upfront costs, at the expense of being less optimal structure for the higher volume production. The study concludes that without a significant increase in demand, private investment alone cannot sustain this capability, and recommends federal support through R&D grants, procurement incentives, and CAPEX cost-sharing to incubate domestic EBW-NCRF manufacturing — with the existing-company model.

43 PARTICLE ACCELERATORS↗

Second order approximation of natural frequency constraints in structural synthesis

The paper is concerned with structural optimization problems in which the constraints consist of limits imposed on the natural frequencies of the structure. Improvements in the quality of approximations for the frequency constraints are sought by considering second-order Taylor series expansions. Analysis of the second-order sensitivity of natural frequencies is carried out. As an example, the design of a midplane symmetric aluminum beam of constant depth supporting three nonstructural masses is considered. Web thickness and chord member areas were determined so as to achieve minimum structural mass while maintaining the fundamental frequency at or above 30 Hz.

Miura, H.↗

Aerodynamic and structural studies of joined-wing aircraft

A method for rapidly evaluating the structural and aerodynamic characteristics of joined-wing aircraft was developed and used to study the fundamental advantages attributed to this concept. The technique involves a rapid turnaround aerodynamic analysis method for computing minimum trimmed drag combined with a simple structural optimization. A variety of joined-wing designs are compared on the basis of trimmed drag, structural weight, and, finally, trimmed drag with fixed structural weight. The range of joined-wing design parameters resulting in best cruise performance is identified. Structural weight savings and net drag reductions are predicted for certain joined-wing configurations compared with conventional cantilever-wing configurations.

Kroo, Ilan↗

Design of structure/control systems with transient response constraints exhibiting relative minima

Structural optimization problems involving dynamic behavior constraints often exhibit nonconvex design spaces. The direct application of a global optimization algorithm requires a large number of function evaluations which in term require a large number of dynamic structural analyses. This work presents a strategy aimed at finding the global optimum for problems with transient dynamic behavior constraints based on approximation concepts. The method consists of generating and solving a sequence of approximate problems using a global optimizer. The approximations are explicit and capture the inherent nonconvexity of the exact functions. A simple example problem is presented.

Sepulveda, A. E.↗

Robustness, generality and efficiency of optimization algorithms in practical applications

The theoretical foundations of two approaches, sequential quadratic programming (SQP) and optimality criteria (OC), are analyzed and compared, with emphasis on the critical importance of parameters such as accuracy, generality, robustness, efficiency, and ease of use in large scale structural optimization. A simplified fighter wing and active control of space structures are considered with other example problems. When applied to general system identification problems, the OC methods are shown to lose simplicity and demonstrate lack of generality, accuracy and robustness. It is concluded that the SQP method with a potential constraint strategy is a better choice as compared to the currently prevalent mathematical programming and OC approaches.

Thanedar, P. B.↗

Genetic-evolution-based optimization methods for engineering design

This paper presents the applicability of a biological model, based on genetic evolution, for engineering design optimization. Algorithms embodying the ideas of reproduction, crossover, and mutation are developed and applied to solve different types of structural optimization problems. Both continuous and discrete variable optimization problems are solved. A two-bay truss for maximum fundamental frequency is considered to demonstrate the continuous variable case. The selection of locations of actuators in an actively controlled structure, for minimum energy dissipation, is considered to illustrate the discrete variable case.

Rao, S. S.↗

The optimal number of menu options per panel

An evaluation is made of the effects of the 'funneling' phenomenon, in an analysis of hierarchical menu structures' optimal search times which builds on the work of Lee and MacGregor (1985). Funneling is a reduction in the total number of options processed through the design of a system of greater choice 'depth' and correspondingly restricted choice 'breadth'. Both random and ordered menus are treated. The available evidence is found to support the general conclusion that randomly ordered menu panels should have only a few (4-8) options, while organized menus should contain as many options as 64.

Paap, Kenneth R.↗