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DOE OSTI2024

Leveraging Artificial Intelligence to Expedite Antibody Design and Enhance Antibody–Antigen Interactions

This perspective sheds light on the transformative impact of recent computational advancements in the field of protein therapeutics, with a particular focus on the design and development of antibodies. Cutting-edge computational methods have revolutionized our understanding of protein–protein interactions (PPIs), enhancing the efficacy of protein therapeutics in preclinical and clinical settings. Central to these advancements is the application of machine learning and deep learning, which offers unprecedented insights into the intricate mechanisms of PPIs and facilitates precise control over protein functions. Despite these advancements, the complex structural nuances of antibodies pose ongoing challenges in their design and optimization. Our review provides a comprehensive exploration of the latest deep learning approaches, including language models and diffusion techniques, and their role in surmounting these challenges. We also present a critical analysis of these methods, offering insights to drive further progress in this rapidly evolving field. The paper includes practical recommendations for the application of these computational techniques, supplemented with independent benchmark studies. These studies focus on key performance metrics such as accuracy and the ease of program execution, providing a valuable resource for researchers engaged in antibody design and development. Through this detailed perspective, we aim to contribute to the advancement of antibody design, equipping researchers with the tools and knowledge to navigate the complexities of this field.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1986

A study of methods to predict and measure the transmission of sound through the walls of light aircraft

Several research investigations are discussed. The development of a numerical/empirical noise source identification procedure using boundary element techniques, the identification of structure-borne paths using structural intensity and finite element methods, the development of a design optimization numerical procedure to be used to study active noise control in three-dimensional geometries, and the measurement of the dynamic properties of acoustical foams and the incorporation of these properties in models governing three-dimensional wave propagation in foams are discussed.

Bernhard, R. J.↗

NASA NTRS1988

Structural optimization of rotor blades with integrated dynamics and aerodynamics

The problem of structural optimization of helicopter rotor blades with integrated dynamic and aerodynamic design considerations is addressed. Results of recent optimization work on rotor blades for minimum weight with constraints on multiple coupled natural flap-lag frequencies, blade autorotational inertia and centrifugal stress has been reviewed. A strategy has been defined for the ongoing activities in the integrated dynamic/aerodynamic optimization of rotor blades. As a first step, the integrated dynamic/airload optimization problem has been formulated. To calculate system sensitivity derivatives necessary for the optimization recently developed, Global Sensitivity Equations (GSE) are being investigated. A need for multiple objective functions for the integrated optimization problem has been demonstrated and various techniques for solving the multiple objective function optimization are being investigated. The method called the Global Criteria Approach has been applied to a test problem with the blade in vacuum and the blade weight and the centrifugal stress as the multiple objectives. The results indicate that the method is quite effective in solving optimization problems with conflicting objective functions.

Chattopadhyay, Aditi↗

NASA NTRS1989

Structural optimization of rotor blades with integrated dynamics and aerodynamics

Chattopadhyay, Aditi↗

NASA NTRS1989

Integrated control-system design via generalized LQG (GLQG) theory

Thirty years of control systems research has produced an enormous body of theoretical results in feedback synthesis. Yet such results see relatively little practical application, and there remains an unsettling gap between classical single-loop techniques (Nyquist, Bode, root locus, pole placement) and modern multivariable approaches (LQG and H infinity theory). Large scale, complex systems, such as high performance aircraft and flexible space structures, now demand efficient, reliable design of multivariable feedback controllers which optimally tradeoff performance against modeling accuracy, bandwidth, sensor noise, actuator power, and control law complexity. A methodology is described which encompasses numerous practical design constraints within a single unified formulation. The approach, which is based upon coupled systems or modified Riccati and Lyapunov equations, encompasses time-domain linear-quadratic-Gaussian theory and frequency-domain H theory, as well as classical objectives such as gain and phase margin via the Nyquist circle criterion. In addition, this approach encompasses the optimal projection approach to reduced-order controller design. The current status of the overall theory will be reviewed including both continuous-time and discrete-time (sampled-data) formulations.

Bernstein, Dennis S.↗

NASA NTRS1989

SPRITE - A computer code for the optimization of space based heat pipe radiator systems

An integrated analytical tool has been developed for use in designing optimized space-based heat pipe radiator systems. This code, SPRITE-1, incorporates the thermal, structural, and reliability aspects of the radiator into a single framework from which a physically consistent design can be obtained. A parametric study of the integral heat pipe panel radiator was performed using SPRITE-1, and a preliminary minimum mass design was obtained. The radiator design is summarized, and the mass minimization method and results are presented.

Buksa, John J.↗

NASA NTRS1992

Microwave Remote Sensing Of Meteorological Quantities

Report discusses remote sensing of fluxes of heat and moisture occurring in exchange of energy, via turbulence and radiation, between ocean and atmosphere by microwave radiometers in orbit around Earth. Discusses satellite-borne microwave sensors and need to design sensors for optimal synergism with respect to determination of vertical structures of fluxes of moisture and heat at shorter time scales.

Liu, Wing-Yuen T.↗

NASA NTRS1990

An alternative formulation of the global sensitivity equations

To optimize the performance of any system, the sensitivity derivatives of the system's output variables with respect to its input variables must be readily available. It is also desirable that these derivatives be inexpensive to calculate as the optimization process requires many evaluations of the output variables and their derivatives. Optimization methods that have been developed for use in automated structural design programs may not be extended for use in integrated multidisciplinary design programs until adequate means of calculating accurate sensitivity derivatives of complex, internally coupled systems have been developed. Until the development of the Global Sensitivity Equations (GSE), the only method of determining the sensitivity derivatives of coupled systems has been by using finite differences. Analytical or semi-analytical derivatives do not exist as there is no analytical solution to the coupled problem. Also, difficulties arise because the finite difference method is expensive as the system has to iterate to a converged solution for each incremental input variable. The method may not be accurate, and the choice of the input variable increment may cause the difference in the output variable to be insignificant compared to computer numerical error if the choice is too small, or the process may not predict the true value of the output variable if the increment is too large. The GSE allow the system's sensitivity derivatives to be calculated as functions of the component subsystem's (local) sensitivity derivatives. These local sensitivity derivatives are calculated from specifically decoupled subsystems, whereas the GSE account for total system coupling. Since the subsystems are decoupled, it may be possible for the local derivatives to be calculated by analytical or semi-analytical methods, which generally reduce cost and improve accuracy. Several academic problems have been solved using GSE and have demonstrated encouraging results.

James, Benjamin B.↗

NASA NTRS2006

Advances in Hot-Structure Development

The National Aeronautics and Space Administration has actively participated in the development of hot structures technology for application to hypersonic flight systems. Hot structures have been developed for vehicles including the X-43A, X-37, and the Space Shuttle. These trans-atmospheric and atmospheric entry flight systems that incorporate hot-structures technology are lighter weight and require less maintenance than those that incorporate parasitic, thermal-protection materials that attach to warm or cool substructure. The development of hot structures requires a thorough understanding of material performance in an extreme environment, boundary conditions and load interactions, structural joint performance, and thermal and mechanical performance of integrated structural systems that operate at temperatures ranging from 1500 C to 3000 C, depending on the application. This paper will present recent advances in the development of hot structures, including development of environmentally durable, high temperature leading edges and control surfaces, integrated thermal protection systems, and repair technologies. The X-43A Mach-10 vehicle utilized carbon/carbon (C/C) leading edges on the nose, horizontal control surface, and vertical tail. The nose and vertical and horizontal tail leading edges were fabricated out of a 3:1 biased, high thermal conductivity C/C. The leading edges were coated with a three-layer coating comprised of a SiC conversion of the C/C, followed by a CVD layer of SiC, followed by a thin CVD layer of HfC. Work has also been performed on the development of an integrated structure and was focused on both hot and warm (insulated) structures and integrated fuselage/tank/TPS systems. The objective was to develop integrated multifunctional airframe structures that eliminate fragile external thermal-protection systems and incorporate the insulating function within the structure. The approach taken to achieve this goal was to develop candidate hypersonic airframe concepts, including structural arrangement, load paths, thermal-structural wall design, thermal accommodation features, and integration of major components, optimize thermalstructural configurations, and validate concepts through a building block test program and generate data to improve and validate analytical and design tools.

Rivers, H. Kevin↗

NASA NTRSDate not supplied

Alloy Evaluation and Flow Forming Process Modeling for Net Shape Aerospace Structures

Over the past decade, NASA Langley Research Center (LaRC) has led several manufacturing demonstration projects exploiting flow forming technology. The work has resulted in the commercial-scale manufacture of 10-ft. diameter single-piece, integrally stiffened cylinders. Near-net-shape flow forming offers simplified manufacturing schedules and cost savings through reduced part count. Reduction or elimination of machining, welding, and/or riveting can also lead to significant performance gains. NASA LaRC recently established a flow forming research facility to investigate new alloys and stiffener geometries for fuselage and launch vehicle cryotank applications. Candidate aluminum alloys and heat treatment combinations have been characterized through advanced mechanical testing and microscopy to maximize workability during flow forming trials. Elasto-plastic deformation simulations of the forming process have been performed using the finite element software DEFORM and correlated with forming trial results. The overall objective is to optimize structural performance through a combination of innovative materials, processes, and designs.

single-piece↗

NASA NTRS1999

Aero-Structural Optimization of HSCT Configurations in Transonic and Supersonic Flow

This document outlines the progress made under NASA Cooperative Research Agreement NCC2- 5226 for the period 10/01/97-09/30/98. The work statement originally proposed was meant to extend over the period of two complete years of which only one was funded. Consequently, only a portion of the goals were achieved. Similar work will continue in our group under different sponsorship and will be available in the form of conference and journal publications. The following sections summarize the technical accomplishments obtained during the last year. Details of these accomplishments can be found in the accompanying paper that was presented at the AIAA 37th Aerospace Sciences and Exhibit Meeting which was held in Reno, NV in January of this year. The original proposal outlined a research program meant to lay down the foundation for the development of high-fidelity, fully-coupled aerodynamic/structural optimization methods applicable to a variety of aerospace applications including the design optimization of High Speed Civil Transport (HSCT) configurations. The necessary research and development work was divided into two main efforts which addressed the necessities of the long term goal. Initially, our experience in the simulation of unsteady aeroelastic flows was directly applied to existing aerodynamic optimization techniques in order to provide insight into the effects of aeroelastic deformations on the performance of aircraft which have been designed based on purely aerodynamic cost functions. The intention was to follow up this work with a detailed investigation into the basic research work that has to be completed for the development of an optimization framework which efficiently allows the truly coupled design of aero-structural systems. This follow-up effort was not funded. The outcome of our efforts during the past year was the development of a coupled aero-structural analysis and design environment that was applied to the design of a complete aircraft configuration.

Alonso, Juan J.↗

DOE OSTI2023

Promoting propane dehydrogenation over PtFe bimetallic catalysts by optimizing the state of Fe species

Optimizing the structure of Pt-based bimetallic catalysts is of utmost importance toward improving the propane dehydrogenation performance. It is challenging to precisely synthesize uniform PtFe alloy nanoparticles without excess unalloyed Fe species on the support as these Fe species lead to low propylene selectivity, coke deposition, and poor stability. Herein, we report an effective strategy to optimize the structure of PtFe bimetallic catalysts with minimal coke and high turnover frequency (8.2 s -1 ). For the optimized catalyst, 1Pt3Fe@S-1, most Fe species is in the framework of the zeolite S-1, which significantly suppresses the formation of coke. In addition, the extra-framework Fe and Pt species encapsulated in the channel of zeolite form uniform PtFe alloy nanoparticles, which significantly improves the C 3 H 6 selectivity, catalytic stability, and recycling performance. In conclusion, these findings provide insights into the structure-performance relationship of PtFe bimetallic catalysts and shall be beneficial to future design and optimization of similar catalytic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Theory-guided design of duplex-phase multi-principal-element alloys

Density-functional theory (DFT) is used to identify phase-equilibria in multi-principal-element and high-entropy alloys (MPEAs/HEAs), including duplex-phase and eutectic microstructures. Here, a combination of composition-dependent formation energy and electronic-structure-based ordering parameters were used to identify a transition from FCC to BCC favoring mixtures, and these predictions experimentally validated in the Al-Co-Cr-Cu-Fe-Ni system. A sharp crossover in lattice structure and dual-phase stability as a function of composition were predicted via DFT and validated experimentally. The impact of solidification kinetics and thermodynamic stability was explored experimentally using a range of techniques, from slow (castings) to rapid (laser remelting), which showed a decoupling of phase fraction from thermal history, i.e., phase fraction was found to be solidification rate-independent, enabling tuning of a multi-modal cell and grain size ranging from nanoscale through macroscale. Strength and ductility tradeoffs for select processing parameters were investigated via uniaxial tension and small-punch testing on specimens manufactured via powder-based additive manufacturing (directed-energy deposition). This work establishes a pathway for design and optimization of next-generation multiphase superalloys via tailoring of structural and chemical ordering in concentrated solid solutions.

36 MATERIALS SCIENCE↗

NASA NTRS2019

Design of P-3 Nadir Port

This project details the design and analysis of a structure to replace the interface of the P-3B nadir port with an optimized interface for science installations. A new nadir port plug has been designed to replace the OEM (Original Equipment Manufacturer) plug (Lockheed PN 910169) currently used in Nadir ports 1 and 2 on the NASA P-3B aircraft. The plug consists of a milled frame that can be outfitted with customizable flat plates to meet a broad range of science needs. The frame slides into place using the existing P-3B rail system using a lever and tie-rod assembly. The seal interface will contact the Fuselage skin of the aircraft and consists of a bulb E-seal that is riveted around the perimeter of the frame. The flat plate (20 inches x 31 inches) provides a large profile that can be outfitted based on science mission goals and requirements to attach multiple instruments. This is a significant increase to the aircraft capability. Previously, the OEM plug had to be modified to hold very small plates, windows, or instruments limiting the use of the ports.There were several challenges for this project that included a constrained schedule, lack of historical references, and reverse engineering. The unusually tight schedule for design, manufacture, and install limited potential approaches. In addition, design of a new interface to replace the existing plug, on an aircraft designed in the 1960's by Lockheed for the Navy with little to no documentation, required substantial reverse engineering. In order to accomplish this, a suitable method to determine interface requirements with the aircraft had to be solved. After several iterations, the solution was to implement laser scanning techniques to scan the aircraft and the OEM plug and generate a 3D model to capture the design envelope. The structure is designed to maintain a positive margin of safety when subjected to the inertial, pressure, and aerodynamic load requirements for an external installation on the P-3B, as described in the Wallops' P-3B Design Requirements 548-RQMT-0001 Rev. A . A finite element model is created in FEMAP (Finite Element Modeling And Postprocessing) and is run through NX Nastran solver to analyze the structure. After several iterations of analysis, the structure was enveloped to hold 115 pounds evenly distributed on the plate.

Chance, Monica↗

NASA NTRS1992

Flexible structure experiments at JPL and WPAFB - H-infinity controller designs

The authors describe some control system experiments which were carried out on flexible structure facilities at the Jet Propulsion Laboratory (JPL) and the Wright Patterson Air Force Base (WPAFB). They document some recent design studies for two contrasting flexible structure facilities. The first facility was the JPL/AFAL flexible antenna in Pasadena, California. The second was the WPAFB 12-meter cantilever truss in Dayton, Ohio. Each structure possessed a number of flexible modes of vibration which were lightly damped. The purpose of the experiments was to achieve active damping of the flexible modes via a digital control system. The feedback controllers were designed using the H-infinity technique of weighted gap optimization to increase the structural damping and achieve robust control.

Buddie, Scott A.↗

DOE OSTI2020

Silica accelerates the selective hydrogenation of CO 2 to methanol on cobalt catalysts

The reaction pathways on supported catalysts can be tuned by optimizing the catalyst structures, which helps the development of efficient catalysts. Such design is particularly desired for CO 2 hydrogenation, which is characterized by complex pathways and multiple products. Here, we report an investigation of supported cobalt, which is known for its hydrocarbon production and ability to turn into a selective catalyst for methanol synthesis in CO 2 hydrogenation which exhibits good activity and stability. The crucial technique is to use the silica, acting as a support and ligand, to modify the cobalt species via Co-O-SiOn linkages, which favor the reactivity of spectroscopically identified *CH 3 O intermediates, that more readily undergo hydrogenation to methanol than the C-O dissociation associated with hydrocarbon formation. Cobalt catalysts in this class offer appealing opportunities for optimizing selectivity in CO 2 hydrogenation and producing high-grade methanol. By identifying this function of silica, we provide support for rationally controlling these reaction pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

A mathematical basis for the design and design optimization of adaptive trusses in precision control

A mathematical basis for the optimal design of adaptive trusses to be used in supporting precision equipment is provided. The general theory of adaptive structures is introduced, and the global optimization problem of placing a limited number, q, of actuators, so as to maximally achieve precision control and provide prestress, is stated. Two serialized optimization problems, namely, optimal actuator placement for prestress and optimal actuator placement for precision control, are addressed. In the case of prestressing, the computation of a 'desired' prestress is discussed, the interaction between actuators and redundants in conveying the prestress is shown in its mathematical form, and a methodology for arriving at the optimal placement of actuators and additional redundants is discussed. With regard to precision control, an optimal placement scheme (for q actuators) for maximum 'authority' over the precision points is suggested. The results of the two serialized optimization problems are combined to give a suboptimal solution to the global optimization problem. A method for improving this suboptimal actuator placement scheme by iteration is presented.

Das, S. K.↗

NASA NTRS2014

Design and Control of Modular Spine-Like Tensegrity Structures

We present a methodology enabled by the NASA Tensegrity Robotics Toolkit (NTRT) for the rapid structural design of tensegrity robots in simulation and an approach for developing control systems using central pattern generators, local impedance controllers, and parameter optimization techniques to determine effective locomotion strategies for the robot. Biomimetic tensegrity structures provide advantageous properties to robotic locomotion and manipulation tasks, such as their adaptability and force distribution properties, flexibility, energy efficiency, and access to extreme terrains. While strides have been made in designing insightful static biotensegrity structures, gaining a clear understanding of how a particular structure can efficiently move has been an open problem. The tools in the NTRT enable the rapid exploration of the dynamics of a given morphology, and the links between structure, controllability, and resulting gait efficiency. To highlight the effectiveness of the NTRT at this exploration of morphology and control, we will provide examples from the designs and locomotion of four different modular spine-like tensegrity robots.

Modular↗