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NASA NTRS1997

The Problem of Size in Robust Design

To facilitate the effective solution of multidisciplinary, multiobjective complex design problems, a departure from the traditional parametric design analysis and single objective optimization approaches is necessary in the preliminary stages of design. A necessary tradeoff becomes one of efficiency vs. accuracy as approximate models are sought to allow fast analysis and effective exploration of a preliminary design space. In this paper we apply a general robust design approach for efficient and comprehensive preliminary design to a large complex system: a high speed civil transport (HSCT) aircraft. Specifically, we investigate the HSCT wing configuration design, incorporating life cycle economic uncertainties to identify economically robust solutions. The approach is built on the foundation of statistical experimentation and modeling techniques and robust design principles, and is specialized through incorporation of the compromise Decision Support Problem for multiobjective design. For large problems however, as in the HSCT example, this robust design approach developed for efficient and comprehensive design breaks down with the problem of size - combinatorial explosion in experimentation and model building with number of variables -and both efficiency and accuracy are sacrificed. Our focus in this paper is on identifying and discussing the implications and open issues associated with the problem of size for the preliminary design of large complex systems.

Koch, Patrick N.↗

NASA NTRS2020

Wind Tunnel Balance Design: A NASA Langley Perspective

This document chronicles and captures force balance design principles accumulated over the last 50 years at NASA Langley Research Center (LaRC). Many design and guidance internal memorandums have been drafted over the years, some as informal as a design engineer€™s notes for a particular balance design. To date, there has been no comprehensive balance design or best practices documentation available on LaRC's extensive design expertise. Therefore, the primary goal of this knowledge capture document is to assemble and organize the presentation of this historical corpus of knowledge for future balance engineers.

Devin E Burns↗

DOE OSTI2025

Replication Data for: Deconstructing Chirality: Probing Local and Non-local Effects in Azobenzene Derivatives with X-ray Circular Dichroism

Resolving molecular chirality at the atomic scale remains a critical challenge in chemistry. Conventional Optical Circular Dichroism spectroscopy often overlooks subtle and localized structural features. Here, we computationally investigate site-specific X-ray Circular Dichroism (XCD) across a series of trans-azobenzene derivatives to deconstruct and interpret chiroptical signals at the atomic level. Our modeling reveals that XCD is capable of distinguishing dichroic contributions arising from both a local chiral center and global molecular twist, revealing their intricate interplay and potential for constructive or destructive interference. We show that sterically-induced global distortions can dominate the XCD signal in some cases, even suppressing the response from the chiral center itself. This insight suggests a new molecular design principle for tuning chiroptical activity, which we extend by proposing strategies to achieve unidirectional photoisomerization through steric gearing. Altogether, this work establishes a quantitative framework for engineering chiroptical responses, laying the foundation for the design of functional chiral systems utilizing principles of unidirectional molecular motor-like conformational dynamics.

Chemistry↗

DOE OSTI2025

Deconstructing Chirality: Probing Local and Nonlocal Effects in Azobenzene Derivatives with X-ray Circular Dichroism

Resolving molecular chirality on the atomic scale remains a critical challenge in chemistry. Conventional Optical Circular Dichroism spectroscopy often overlooks subtle and localized structural features. Here, we computationally investigate site-specific X-ray circular dichroism (XCD) across a series of trans-azobenzene derivatives to deconstruct and interpret chiroptical signals at the atomic level. Our modeling reveals that XCD is capable of distinguishing dichroic contributions arising from both a local chiral center and a global molecular twist, revealing their intricate interplay and potential for constructive or destructive interference. We show that sterically induced global distortions can dominate the XCD signal in some cases, even suppressing the response from the chiral center itself. This insight suggests a new molecular design principle for tuning the chiroptical activity, which we extend by proposing strategies to achieve unidirectional photoisomerization through steric gearing. Altogether, this work establishes a quantitative framework for engineering chiroptical responses, laying the foundation for the design of functional chiral systems utilizing principles of unidirectional molecular motor-like conformational dynamics.

X-ray spectroscopy↗

NASA NTRS2010

Human Factors Research for Space Exploration: Measurement, Modeling, and Mitigation

As part of NASA's Human Research Program, the Space Human Factors Engineering Project serves as the bridge between Human Factors research and Human Spaceflight applications. Our goal is to be responsive to the operational community while addressing issues at a sufficient level of abstraction to ensure that our tools and solutions generalize beyond the point design. In this panel, representatives from four of our research domains will discuss the challenges they face in solving current problems while also enabling future capabilities. Historically, engineering-dominated organizations have tended to view good Human Factors (HF) as a desire rather than a requirement in system design and development. Our field has made significant gains in the past decade, however; the Department of Defense, for example, now recognizes Human-System Integration (HSI), of which HF is a component, as an integral part of their divisions hardware acquisition processes. And our own agency was far more accepting of HF/HSI requirements during the most recent vehicle systems definition than in any prior cycle. Nonetheless, HF subject matter experts at NASA often find themselves in catch up mode... coping with legacy systems (hardware and software) and procedures that were designed with little regard for the human element, and too often with an attitude of we can deal with any operator issues during training. Our challenge, then, is to segregate the true knowledge gaps in Space Human Factors from the prior failures to incorporate best (or even good) HF design principles. Further, we strive to extract the overarching core HF issues from the point-design-specific concerns that capture the operators (and managers) attention. Generally, our approach embraces a 3M approach to Human Factors: Measurement, Modeling, and Mitigation. Our first step is to measure human performance, to move from subjective anecdotes to objective, quantified data. Next we model the phenomenon, using appropriate methods in our field, modifying them to suit the unique aspects of the space environment. Finally, we develop technologies, tools, and procedures to mitigate the decrements in human performance and capabilities that occur in space environments. When successful, we decrease risks to crew safety and to mission success. When extremely successful (or lucky), we devise generalizable solutions that advance the state of our practice. Our panel is composed of researchers from diverse domains of our project... from different boxes, if you will, of the Human Factors Analysis and Classification System (HFACS).

Kaiser, Mary K.↗

NASA NTRS1995

Improved Capacitive Liquid-Level Probe

Improved capacitive probe designed to measure level of dielectric liquid in tank. In original application, liquid is hydrogen at low temperature, but design principles applicable to measurement of levels of other dielectric liquids in various temperature ranges. Outstanding features of design those making probe insensitive to temperature-induced and other spurious capacitive effects that otherwise distort capacitive liquid-level readings, and those making it possible to calibrate probe mostly by calculation from first principles.

Ziemke, Robert A.↗

DOE OSTI2026

Mechanistic implications of excited high-spin states, spin–spin coupling, and differential [2Fe–2S] + cluster temperature relaxations in the electron-bifurcating NfnABC from Thermococcus sibiricus

Electron bifurcation (EB) is a mechanism of biological energy transduction in which multiple oxidation–reduction (redox) reactions are thermodynamically coupled within a single enzyme, enabling the enzyme to harness the excess free energy from an exergonic process to drive an endergonic process. Because of this unprecedented chemistry, there is interest to translate EB principles to artificial and bioengineered systems, but a hurdle is that knowledge pertaining to the fundamental design principles of EB enzymes remains scarce. Here, we investigated the fundamental physical and electronic properties of electron transfer sites in a spectroscopically uncharacterized member of the BfuABC family of EB enzymes, the NADH-dependent reduced-ferredoxin:NADP + oxidoreductase from Thermococcus sibiricus (Tsi NfnABC). Cryo-EM structures of Tsi NfnABC previously demonstrated that it contains twelve redox cofactors: two flavins (one FAD and one FMN), eight [4Fe–4S] clusters, and two [2Fe–2S] clusters. The FMN, one [4Fe–4S] cluster, and one [2Fe–2S] cluster comprise the bifurcating active site termed the electron-bifurcating flavobicluster (BF-FBC), which is found in all BfuABC family members. By using electron paramagnetic resonance spectroscopy, we identified spectral signatures originating from interactions between the FMN radical and [4Fe–4S] + cluster in the BF-FBC and observed temperature dependent behavior of the BF-FBC's [2Fe–2S] + cluster indicative of moderately slow spin–lattice relaxation. Additionally, we uncovered numerous spectral features corresponding to half-integer, S > ½ spin states of [4Fe–4S] + clusters, including one attributable to the consequences of lysine-ligation of a [4Fe–4S] cluster unique to NfnABC. We contextualize these findings to electron transfer theory and NfnABC's structure. Our insights further the understanding of how enzymes are designed to exert control over electron transfer to conduct thermodynamically challenging reactions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Changing Directions: Influence of Ligand Electronics on the Directionality and Kinetics of Photoinduced Charge Transfer in Cu(I)Diimine Complexes

A key challenge to the effective utilization of solar energy is to promote efficient photoinduced charge transfer, specifically avoiding unproductive, circuitous electron-transfer pathways and optimizing the kinetics of charge separation and recombination. We hypothesize that one way to address this challenge is to develop a fundamental understanding of how to initiate and control directional photoinduced charge transfer, particularly for earth-abundant first-row transition-metal coordination complexes, which typically suffer from relatively short excited-state lifetimes. Here, in this paper, we report a series of functionalized heteroleptic copper(I)bis(phenanthroline) complexes, which have allowed us to investigate the directionality of intramolecular photoinduced metal-to-ligand charge transfer (MLCT) as a function of the substituent Hammett parameter. Ultrafast transient absorption suggests a complicated interplay of MLCT localization and solvent interaction with the Cu(II) center of the MLCT state. This work provides a set of design principles for directional charge transfer in earth-abundant complexes and can be used to efficiently design pathways for connecting the molecular modules to catalysts or electrodes and integration into systems for light-driven catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

High-Temperature Solar Cell Development

The vast majority of satellites and near-earth probes developed to date have relied upon photovoltaic power generation. If future missions to probe environments close to the sun will be able to use photovoltaic power, solar cells that can function at high temperatures, under high light intensity, and high radiation conditions must be developed. For example, the equilibrium temperature of a Mercury surface station will be about 450 C, and the temperature of solar arrays on the proposed "Solar Probe" mission will extend to temperatures as high as 2000 C (although it is likely that the craft will operate on stored power rather than solar energy during the closest approach to the sun). Advanced thermal design principles, such as replacing some of the solar array area with reflectors, off-pointing, and designing the cells to reflect rather than absorb light out of the band of peak response, can reduce these operating temperature somewhat. Nevertheless, it is desirable to develop approaches to high-temperature solar cell design that can operate under temperature extremes far greater than today's cells. Solar cells made from wide bandgap (WBG) compound semiconductors are an obvious choice for such an application. In order to aid in the experimental development of such solar cells, we have initiated a program studying the theoretical and experimental photovoltaic performance of wide bandgap materials. In particular, we have been investigating the use of GaP, SiC, and GaN materials for space solar cells. We will present theoretical results on the limitations on current cell technologies and the photovoltaic performance of these wide-bandgap solar cells in a variety of space conditions. We will also give an overview of some of NASA's cell developmental efforts in this area and discuss possible future mission applications.

Landis, Geoffrey A.↗

DOE OSTI2021

Tailoring Interfaces in Solid-State Batteries Using Interfacial Thermochemistry and Band Alignment

Solid-state lithium ion batteries have enhanced thermal stability compared to batteries using liquid electrolytes. Although their practical implementation is limited by undesired side reactions between the electrode and electrolyte, different modification strategies have been proposed to stabilize these reactive interfaces. These approaches have been primarily based upon bulk materials properties, however, which may not necessarily be representative of the chemistry at the solid/solid interface. In this work, first principles calculations and X-ray scattering experiments are used to elucidate molecular-level reactivity and develop design principles for tailored interfaces based on surface and interfacial properties. Because of its well-known instability, the interface between the Li metal anode and the lithium lanthanum titanate (LLTO) solid electrolyte is applied as a model system. Density functional theory calculations are used to describe bulk, surface, and interfacial thermochemistry of the Li/LLTO system, and interfacial reconstruction is probed using ab initio molecular dynamics. These simulations of the Li/LLTO interface demonstrate facile decomposition concomitant with reduction of Ti 4+ ions. Based on further insights from computational analysis of the surface band edge positions, La 2 O 3 is proposed as an interlayer coating and is shown to provide an energetic barrier for interfacial charge transfer and decomposition reactions from X-ray reflectivity measurements and theoretical calculations. The findings in this work suggest that design strategies based on surface and interfacial properties can be used to kinetically stabilize electrode/electrolyte interfaces in solid-state batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Tailoring the Selective Oxidation of Hydroxyl-Containing Compounds via Precisely Tuning the Hydrogen-Bond Strength of Catalyst H-Bond Acceptors

The unique performance of the enzyme is mainly achieved via weak interactions between the “outer coordination sphere” and the substrate. Inspired by this process, we developed 3D encapsulated-structure catalysts with hydrogen-bond engineering on the shell, which mimics the “outer coordination sphere” of an enzyme. Various hydrogen bond acceptors (C=O, S=O, and N–O groups) are imparted in the shell. Concentration-dependent 1H NMR, inverse-phase gas Chromatography (IGC) measurements, and DFT calculations underscore that the hydrogen bond strength between the acceptor groups and alcohol follows the order of C=O < S=O < N–O. The hydroxyl compound oxidation rate vs the hydrogen bond strength follows a volcano behavior, reminiscent of Sabatier’s principle. The performance variation among catalysts is attributed to the adsorption strength of the substrate. The proposed bioinspired design principle expands the scope of encapsulated catalysts, enabling fine regulation of catalytic activity through precise microenvironment control via weak interactions with substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Fundamental studies of thermal and electrical transport in microporous metal-organic frameworks

In this work, we established porous metal-organic frameworks (MOFs) as designer conductors of electrons and ions relevant to fundamental research and technological applications. MOFs are porous, crystalline materials composed of organic linkers and inorganic nodes. While most MOFs are insulating with respect to ionic and electronic charge carriers, a number of exceptions have been reported in recent years. Electrically conductive MOFs are highly attractive for applications including electrical energy storage, chemiresistive sensing, and optoelectronics because of their high surface areas and tunable chemical properties. Ion-conducting MOFs are desirable for the synthetically tunable size, shape, and polarity of their pore environments, allowing for the tailored development of solid state electrolytes for metal-ion batteries. We developed systematic strategies for the design of MOFs that conduct ions and electrons. For each objective, we leveraged the versatile chemistry of these materials to obtain frameworks with targeted properties towards electronic or ionic charge carriers. We studied the factors that govern electrical transport in MOFs in order to gain fundamental knowledge of this emerging class of materials. We took several approaches to tackle this problem from multiple angles. Namely, we synthesized and characterized new frameworks, investigated post-synthetic modifications to enhance conductivity, and correlated theory and experiment to uncover new mechanistic findings. These results, which put forth new design principles for conductive MOFs, move the field toward one of the DOE Basic Energy Sciences Grand Challenges: to “design and perfect atom- and energy-efficient synthesis of revolutionary new forms of matter with tailored properties.” In addition to investigating the movement of electrons in MOFs, we also studied the movement of other charged species in MOFs, such as protons, lithium, and magnesium. Proton-conducting frameworks could be appealing materials for solid state electrolytes in fuel cells. In addition, they contain crystallographically defined proton-conducting channels, in contrast with state-of-the-art polymer membranes such as Nafion, which are amorphous. Controlling pore size and polarity in MOFs can thus shed light on proton and other ion transport mechanisms, ultimately enabling the design of more advanced electrolyte materials and potentially novel electrical energy storage materials.

36 MATERIALS SCIENCE↗

NASA NTRS1999

Tensegrity and mechanoregulation: from skeleton to cytoskeleton

OBJECTIVE: To elucidate how mechanical stresses that are applied to the whole organism are transmitted to individual cells and transduced into a biochemical response. DESIGN: In this article, we describe fundamental design principles that are used to stabilize the musculoskeletal system at many different size scales and show that these design features are embodied in one particular form of architecture that is known as tensegrity. RESULTS: Tensegrity structures are characterized by use of continuous tension and local compression; architecture, prestress (internal stress prior to application of external force), and triangulation play the most critical roles in terms of determining their mechanical stability. In living organisms, use of a hierarchy of tensegrity networks both optimizes structural efficiency and provides a mechanism to mechanically couple the parts with the whole: mechanical stresses applied at the macroscale result in structural rearrangements at the cell and molecular level. CONCLUSION: Due to use of tensegrity architecture, mechanical stress is concentrated and focused on signal transducing molecules that physically associate with cell surface molecules that anchor cells to extracellular matrix, such as integrins, and with load-bearing elements within the internal cytoskeleton and nucleus. Mechanochemical transduction may then proceed through local stress-dependent changes in molecular mechanics, thermodynamics, and kinetics within the cell. In this manner, the entire cellular response to stress may be orchestrated and tuned by altering the prestress in the cell, just as changing muscular tone can alter mechanical stability and structural coordination throughout the whole musculoskeletal system.

NASA Discipline Cell Biology↗

DOE OSTI2023

Epitaxial Design of Complex Nickelates as Electrocatalysts for the Oxygen Evolution Reaction

Abstract The oxygen evolution reaction (OER) is a crucial process in electrochemical water splitting, a promising technology to renewably yield hydrogen gas from water. Designing and developing earth‐abundant, efficient, and stable OER electrocatalysts to replace the most widely used but scarce RuO 2 and IrO 2 are thus of critical interest. Recently, ABO 3 ‐structured perovskite oxides, especially rare‐earth nickelates, are extensively studied for their potential use as OER electrocatalysts. In particular, the epitaxial synthesis of complex oxide thin films allows flexible and precise control over the materials so that their structure–stability–property relationships can be established. Using nickelate thin films as model systems, this review illustrates how epitaxial design allows researchers to test different hypotheses and proposed descriptors, as well as formulate new design principles. Following a brief introduction to the background of OER mechanisms, proposed activity descriptors, and synthesis methods, various epitaxial design strategies are surveyed including strain tuning, composition control, surface termination/orientation selection, defect engineering, and interface design. These have led to precise control over the atomic structures and electronic properties of nickelates which in turn determine their electrochemical performance. Finally, the remaining challenges and perspectives toward a deeper understanding and use of complex oxides as OER catalysts are discussed.

Choi, Min‐Ju↗

DOE OSTI2022

Artificial Intelligence for Power Electronics in Electric Vehicles: Challenges and Opportunities

We report progress in the field of power electronics within electric vehicles has generally been driven by conventional engineering design principles and experiential learning. Power electronics is inherently a multidomain field where semiconductor physics and electrical, thermal, and mechanical design knowledge converge to achieve a practical realization of desired targets in the form of conversion efficiency, power density, and reliability. Due to the promising nature of artificial intelligence in delivering rapid results, engineers are starting to explore the ways in which it can contribute to making power electronics more compact and reliable. Here, we conduct a brief review of the foray of artificial intelligence in three distinct subtechnologies within a power electronics system in the context of electric vehicles: semiconductor devices, power electronics module design and prognostics, and thermal management design. The intent is not to report an exhaustive literature review, but to identify the state of the art and opportunities for artificial intelligence to play a meaningful role in power electronics design from a mechanical and thermal standpoint, as well as to discuss a few promising future research directions.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1993

Mirror fusion propulsion system - A performance comparison with alternate propulsion systems for the manned Mars mission

The performance characteristics of several propulsion technologies applied to piloted Mars missions are compared. The characteristics that are compared are Initial Mass in Low Earth Orbit (IMLEO), mission flexibility, and flight times. The propulsion systems being compared are both demonstrated and envisioned: Chemical (or Cryogenic), Nuclear Thermal Rocket (NTR) solid core, NTR gas core, Nuclear Electric Propulsion (NEP), and a mirror fusion space propulsion system. The proposed magnetic mirror fusion reactor, known as the Mirror Fusion Propulsion System (MFPS), is described. The description is an overview of a design study that was conducted to convert a mirror reactor experiment at Lawrence Livermore National Lab (LLNL) into a viable space propulsion system. Design principles geared towards minimizing mass and maximizing power available for thrust are identified and applied to the LLNL reactor design, resulting in the MFPS. The MFPS' design evolution, reactor and fuel choices, and system configuration are described. Results of the performance comparison shows that the MFPS minimizes flight time to 60 to 90 days for flights to Mars while allowing continuous return-home capability while at Mars. Total MFPS IMLEO including propellant and payloads is kept to about 1,000 metric tons.

Deveny, M.↗

NASA NTRS1993

Mirror fusion propulsion system: A performance comparison with alternate propulsion systems for the manned Mars Mission

Schulze, Norman R.↗

NASA NTRS1995

A crew-centered flight deck design philosophy for High-Speed Civil Transport (HSCT) aircraft

Past flight deck design practices used within the U.S. commercial transport aircraft industry have been highly successful in producing safe and efficient aircraft. However, recent advances in automation have changed the way pilots operate aircraft, and these changes make it necessary to reconsider overall flight deck design. The High Speed Civil Transport (HSCT) mission will likely add new information requirements, such as those for sonic boom management and supersonic/subsonic speed management. Consequently, whether one is concerned with the design of the HSCT, or a next generation subsonic aircraft that will include technological leaps in automated systems, basic issues in human usability of complex systems will be magnified. These concerns must be addressed, in part, with an explicit, written design philosophy focusing on human performance and systems operability in the context of the overall flight crew/flight deck system (i.e., a crew-centered philosophy). This document provides such a philosophy, expressed as a set of guiding design principles, and accompanied by information that will help focus attention on flight crew issues earlier and iteratively within the design process. This document is part 1 of a two-part set.

Palmer, Michael T.↗