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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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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Introducing Tropical Geometric Approaches to Delay Tolerant Networking Optimization

Delay Tolerant Networking (DTN) is the standard approach to the networking of space systems with the goal of supporting the Solar System Internet (SSI). Current space networks have a small scale and often depend on rigorously scheduled (pre-determined) contact opportunities; this manual approach inhibits scalability. The goal of this paper is to recast these scheduling problems in order to apply the optimization machinery of tropical geometry. Contact opportunities in space are dependent on such factors as orbital mechanics and asset availability, which induce time-varying connectivity; indeed, end-to-end connectivity might never occur. Routing optimization within this structure is classically difficult and typically utilizes Dijkstra's algorithm as applied to contact graphs. Alternatively, we follow the successes of tropical geometry in train schedule optimization, job assignments, and even traditional networking, by extending this approach to this more general (i.e. disconnected) problem space. These successes imply tropical geometry provides a useful framework in the context of DTNs, starting with applications to queuing theory and long-haul links. Recently, tropical geometry has been applied to parametric path optimization on graphs with variable edge weights. In this work, we extend these advances to account for the problem of routing in a space network, and find that tropical geometry is well-suited to the challenges offered by this new setting, including contact schedules featuring probabilities. Our approach leverages the combinatorial nature of the problem to give feasible shortest path trees in the presence of variable channel conditions and latency, evolving topologies, and uncertainty inherent in space routing. We discuss our tropical approach to DTN for two Python implementations, a Verilog Tropical ALU implementation, tropical frameworks for other parametric graph problems, and solution stability. Lastly, a program for future work is included to illuminate the path ahead.

Delay Tolerant Networking↗
DOE OSTI2025

Tutorial: Machine-Learning-Based CREASE-2D Analysis of 2D SAXS Profiles to Characterize Anisotropic Nanostructures in Soft Materials

We present a tutorial to guide users on how to extend the Computational Reverse Engineering Analysis of Scattering Experiments-2D (CREASE-2D) framework to interpret their experimental two-dimensional small-angle scattering (SAS) data from soft materials (e.g., polymers, peptide amphiphiles, biomolecular fibrils). Unlike most traditional SAS analysis approaches, which typically rely on azimuthally averaged onedimensional (1D) profiles, CREASE-2D utilizes the complete 2D scattering profile to reveal information about anisotropy in the structure. In past applications, CREASE has provided insights into complex structural features, including the cross-sectional shapes of assembled nanostructures and dispersity in these features, which are difficult to discern with existing analytical models. While (1D- ) CREASE has been applied to SANS and SAXS data, this tutorial shares the steps for implementing CREASE-2D using an example of a dipeptide solution system, for which we have SAXS data. We present details for these steps involved in using CREASE-2D to interpret SAXS profiles: how to preprocess SAXS data, define relevant structural features, generate three-dimensional real-space structures for specific values of these features, train a machine learning (ML) surrogate model to predict scattering profiles for given structural features, and optimize these features using genetic algorithms (GA). Then, we use these steps to interpret complex 2DSAXS data collected from dipeptide solutions that, in microscopy images, exhibit nanoscale structures that could be elliptical tubes/ flat tapes/cylinders or a combination of these cross sections. Open-source codes, computational hardware, and software requirements, as well as the strengths and limitations of this protocol, are also presented. We expect researchers working with (soft) biomaterials, peptide amphiphiles, amphiphilic polymer solutions, polymer nanocomposites, and blends of particles/polymers will find this CREASE-2D method and this tutorial of use.

CREASE↗
DOE OSTI2024

Chemical screening by time-resolved X-ray scattering to discover allosteric probes

Abstract Drug discovery relies on efficient identification of small-molecule leads and their interactions with macromolecular targets. However, understanding how chemotypes impact mechanistically important conformational states often remains secondary among high-throughput discovery methods. Here, we present a conformational discovery pipeline integrating time-resolved, high-throughput small-angle X-ray scattering (TR-HT-SAXS) and classic fragment screening applied to allosteric states of the mitochondrial import oxidoreductase apoptosis-inducing factor (AIF). By monitoring oxidized and X-ray-reduced AIF states, TR-HT-SAXS leverages structure and kinetics to generate a multidimensional screening dataset that identifies fragment chemotypes allosterically stimulating AIF dimerization. Fragment-induced dimerization rates, quantified with time-resolved SAXS similarity analysis ( k VR ), capture structure–activity relationships (SAR) across the top-ranked 4-aminoquinoline chemotype. Crystallized AIF–aminoquinoline complexes validate TR-SAXS-guided SAR, supporting this conformational chemotype for optimization. AIF–aminoquinoline structures and mutational analysis reveal active site F482 as an underappreciated allosteric stabilizer of AIF dimerization. This conformational discovery pipeline illustrates TR-HT-SAXS as an effective technology for targeting chemical leads to important macromolecular states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Control/structure interaction design methodology

The Control Structure Interaction Program is a technology development program for spacecraft that exhibit interactions between the control system and structural dynamics. The program objectives include development and verification of new design concepts (such as active structure) and new tools (such as a combined structure and control optimization algorithm) and their verification in ground and possibly flight test. The new CSI design methodology is centered around interdisciplinary engineers using new tools that closely integrate structures and controls. Verification is an important CSI theme and analysts will be closely integrated to the CSI Test Bed laboratory. Components, concepts, tools and algorithms will be developed and tested in the lab and in future Shuttle-based flight experiments. The design methodology is summarized in block diagrams depicting the evolution of a spacecraft design and descriptions of analytical capabilities used in the process. The multiyear JPL CSI implementation plan is described along with the essentials of several new tools. A distributed network of computation servers and workstations was designed that will provide a state-of-the-art development base for the CSI technologies.

Briggs, Hugh C.↗
NASA NTRS1992

The structure of the gamma-domain for H-infinity Riccati solutions

The authors investigated some properties of the solutions to H-infinity Riccati equations which play a key role in the state approach to H-infinity optimization problem. The structure of the gamma-domain for the Riccati solutions has been described. There are two kinds of lower bounds for the solutions to exist and to be positive semidefinite respectively. A quadratically convergent algorithm for computing the lower bound is discussed.

Li, X. P.↗
NASA NTRS1991

MacPASCO - A Macintosh-based, interactive graphic preprocessor for structural analysis and sizing

MacPASCO, an interactive, graphic preprocessor for panel design is described. MacPASCO creates input for PASCO, an existing computer code for structural analysis and optimization of longitudinal stiffened composite panels. By using a graphical user interface, MacPASCO simplifies the specification of panel geometry and reduces user input errors, thus making the modeling and analysis of panel designs more efficient. The user draws the initial structural geometry on the computer screen, then uses a combination of graphic and text inputs to: refine the structural geometry, specify information required for analysis such as panel load conditions, and define design variables and constraints for minimum-mass optimization. Composite panel design is an ideal application because the graphical user interface can: serve as a visual aid, eliminate the tedious aspects of text-based input, and eliminate many sources of input errors.

Lucas, S. H.↗
NASA NTRS1992

Optimal actuator placement in adaptive precision trusses

Actuator placement in adaptive truss structures is to cater to two needs: displacement control of precision points and preloading the elements to overcome joint slackness. Due to technological and financial considerations, the number of actuators available is much less than the degrees of freedom of precision points to be controlled and the degree of redundancy of the structure. An approach for optimal actuator location is outlined. Test cases to demonstrate the effectiveness of the scheme are applied to the Precision Segmented Reflector Truss.

Baycan, C. M.↗
NASA NTRS1993

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

Control system experiments are described that were carried out on flexible structure facilities at the Jet Propulsion Laboratory (JPL) and the Wright-Patterson Air Force Base (WPAFB). The feedback controllers were designed using the technique of weighted gap optimization to increase structural damping and achieve robust control.

Buddie, Scott A.↗
NASA NTRS1989

Computational architecture for integrated controls and structures design

To facilitate the development of control structure interaction (CSI) design methodology, a computational architecture for interdisciplinary design of active structures is presented. The emphasis of the computational procedure is to exploit existing sparse matrix structural analysis techniques, in-core data transfer with control synthesis programs, and versatility in the optimization methodology to avoid unnecessary structural or control calculations. The architecture is designed such that all required structure, control and optimization analyses are performed within one program. Hence, the optimization strategy is not unduly constrained by cold starts of existing structural analysis and control synthesis packages.

Belvin, W. Keith↗
DOE OSTI2025

Exsolution of NiCo alloys over Ruddlesden-Popper perovskite for mild electrochemical synthesis of ammonia on protonic ceramic electrochemical cells

Ammonia synthesis from renewable energies on protonic ceramic electrochemical cells (PCECs) shows great potential. The primary challenges in ammonia synthesis on PCECs include sluggish catalytic activity, competition from the hydrogen evolution reaction, and unsatisfactory durability of the cathode, which is the active site of ammonia generation. Here, in this study, we report an elaborate design of the cathode with an intended formula of Pr 4 Ni 1.79 Co 1.2R u 0.01 O 10-δ , where NiCo alloy nanoparticles are exsolved from Ruddlesden-Popper perovskite substrates after the reduction in 5 % H 2 /Ar at 400 °C for 1 h, for electrocatalysis of the nitrogen reduction reaction to ammonia. The host material Pr 4 Ni 1.8 Co 1.2 O 10-δ with embeddable layered structure and stability was deliberately chosen to fix the Ru cation and maximize the catalytic activity of NiCo. Also, density functional theory calculations suggest that Ru doping provides an optimal balance between structural stability and redox activity, facilitating the controlled exsolution of NiCo nanoparticles and enhancing catalytic performance. As a result, the composite electrode with exsolved NiCo alloy and abundant oxygen vacancies on fuel-electrode-supported PCECs achieves a superior electrochemical activity towards ammonia synthesis: a peak ammonia formation rate of 27.84 μg h −1 cm −2 and excellent Faradaic efficiencies of 62.6 % at 350 °C.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Crystal structure prediction with host-guided inpainting generation and foundation potentials

Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. Here, we present the crystal host-guided generation (CHGGen) framework to address this challenge through conditional generation using an inpainting method, which optimizes a fraction of atomic positions within a predefined and symmetrized host structure to improve the success rate for symmetric structure generation. By integrating inpainting structure generation with a foundation potential for structure optimization, we demonstrate the method on the ZnS–P 2 S 5 and Li–Si chemical systems, where the inpainting method generates a higher fraction of symmetric structures than unconditional generation. The practical significance of CHGGen extends to enabling the structural modification of crystal structures, particularly for systems with partial occupancy or intercalation chemistry. The inpainting method also allows for seamless integration with other generative models, providing a versatile framework for accelerating materials discovery.

Zhong, Peichen [University of California, Berkeley↗
DOE OSTI2025

Dark-field X-ray microscopy with structured illumination for three-dimensional imaging

Dark-field X-ray microscopy is a lens-based technique that enables real-space imaging of heterogeneous micro- and meso-scale ordered materials. However, achieving accurate three-dimensional (3D) reconstruction often requires meticulous sample alignment or rastering, requiring complex rotational setups and extended acquisition times. To address these challenges, we introduce a structured illumination technique optimized for 3D imaging of ordered materials at sub-micrometer length scales. Our approach employs a coded aperture to spatially modulate the incident X-ray beam, enabling 3D structural reconstruction from images captured at various aperture positions. Unlike current 3D imaging approaches, which often rely on rotational or rastering methods, our technique uses scanning X-ray silhouettes of the coded aperture for depth resolution along the diffraction axis. This eliminates the need for sample rotation or rastering, resulting in a highly stable and efficient imaging modality. We validated the efficacy of this approach through experimental imaging of an isolated twin domain within a bulk single crystal of an iron pnictide using a dark-field X-ray microscope. This advancement aligns with the enhanced brightness upgrades of modern synchrotron radiation facilities, unlocking new possibilities for high-resolution imaging of ordered materials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Elucidating metal–organic framework structures using synchrotron serial crystallography

Metal organic frameworks (MOFs) are porous crystalline materials that display a wide variety of physical and chemical properties. Their single crystal structure determination is often challenging because in most cases micro- or nano-sized crystals spontaneously form upon MOF synthesis, which cannot be recrystallized. The production of larger single crystals for structure determination involves optimizing, and thus modifying, the conditions of synthesis, in which success cannot be guaranteed. Failure to produce crystals suitable for single-crystal X-ray diffraction leaves the 3D structure of the MOF compound unknown, and scientists must resort to more challenging structure solution methods based on X-ray powder or electron diffraction data. These laborious tasks can be avoided by using serial crystallography techniques which merge data collected on many micro-crystals. Here, we report the application of three synchrotron serial crystallography methods. We call these “mesh”, “grid” and “mesh&collect” scans. “Still” images (no rotation) are collected in the mesh scan approach, whereas small rotational wedges are collected in the grid scan method. The third protocol, mesh&collect, combines the acquisition of still images and rotational wedges. Using these means, we determine the ab initio structure of benchmark MOFs, MIL-100(Fe) and ZIF-8, that differ largely in unit cell size. These methods are expected to be widely applicable and facilitate structure determination of many MOF microcrystalline systems.

36 MATERIALS SCIENCE↗
NASA NTRS1992

New approach to the design of Schottky barrier diodes for THz mixers

Near-ideal GaAs Schottky barrier diodes especially designed for mixing applications in the THz frequency range are presented. A diode fabrication process for submicron diodes with near-ideal electrical and noise characteristics is described. This process is based on the electrolytic pulse etching of GaAs in combination with an in-situ platinum plating for the formation of the Schottky contacts. Schottky barrier diodes with a diameter of 1 micron fabricated by the process have already shown excellent results in a 650 GHz waveguide mixer at room temperature. A conversion loss of 7.5 dB and a mixer noise temperature of less than 2000 K have been obtained at an intermediate frequency of 4 GHz. The optimization of the diode structure and the technology was possible due to the development of a generalized Schottky barrier diode model which is valid also at high current densities. The common diode design and optimization is discussed on the basis of the classical theory. However, the conventional fomulas are valid only in a limited forward bias range corresponding to currents much smaller than the operating currents under submillimeter mixing conditions. The generalized new model takes into account not only the phenomena occurring at the junction such as current dependent recombination and drift/diffusion velocities, but also mobility and electron temperature variations in the undepleted epi-layer. Calculated diode I/V and noise characteristics are in excellent agreement with the measured values. Thus, the model offers the possibility of optimizing the diode structure and predicting the diode performance under mixing conditions at THz frequencies.

Jelenski, A.↗
NASA NTRS2018

NASA Additive Manufacturing Initiatives for Deep Space Human Exploration

Additive Manufacturing (AM) is being infused into aerospace industries at an accelerated pace. Reasons for this rapid adoption include: (1) Innovation Capability e.g. design features such as topology optimization, integrated fluid passages, and mesh structures; (2) Rapid Development and Optimization - ability to quickly iterate the design, development, and test cycle; (3) Affordability - reductions in part counts, cost, and schedule. NASA's Marshall Space Flight Center (MSFC) has taken a leadership role in application of AM technologies for deep space human exploration, leading the Agency's In Space Manufacturing (ISM) initiative and the application of AM for a broad variety of space propulsion systems. MSFC has championed the development of ISM capabilities since our first reduced-gravity aircraft experiment flew in 1999. Partnering with Made In Space, MSFC placed the first 3D Printer on ISS in 2014 and the second generation printer, the Additive Manufacturing Facility, in 2016. The next ISS technology demonstration will be the Refabricator, a recycler/basic printer scheduled to launch in late Fall 2018. Ground-based development is progressing in common use materials, metals 3D printing, printed electronics, and the new cornerstone of ISM, the FabLab. The latest developments in each area will be described. An overview of NASA's In Space Robotic Manufacturing and Assembly (IRMA) ground-based risk reduction projects will also be presented. MSFC has aggressively incorporated AM capabilities for design and development of space propulsion components. The capabilities have been rapidly matured and extensively exercised to produce and hot-fire test the Additive Manufacturing Demonstrator Engine, an in-space class prototype engine. This experience base has been extended to support Aerojet Rocketdyne in the application of AM to the RS-25, the Space Launch System Core Stage engine, and to small propulsion systems and thrusters for small satellites and cubesats. The latest developments will be described. In responding to a request from NASA's Commercial Crew Program for a consistent methodology for evaluation of AM processes and parts, MSFC began development of a draft standard for AM space flight hardware in late 2014. The draft was broadly disseminated for comments in mid-2015, and subsequently revised into two documents, a standard and a specification for AM space flight hardware, which were formally released by MSFC in October 2017. An overview of the key elements of these documents will be presented.

Clinton, Raymond↗
NASA NTRS1998

HOTCFGM-1D: A Coupled Higher-Order Theory for Cylindrical Structural Components with Through-Thickness Functionally Graded Microstructures

The objective of this three-year project was to develop and deliver to NASA Lewis one-dimensional and two-dimensional higher-order theories, and related computer codes, for the analysis, optimization and design of cylindrical functionally graded materials/structural components for use in advanced aircraft engines (e.g., combustor linings, rotor disks, heat shields, blisk blades). To satisfy this objective, a quasi one-dimensional version of the higher-order theory, HOTCFGM-1D, and four computer codes based on this theory, for the analysis, design and optimization of cylindrical structural components functionally graded in the radial direction were developed. The theory is applicable to thin multi-phased composite shell/cylinders subjected to macroscopically axisymmetric thermomechanical and inertial loading applied uniformly along the axial direction such that the overall deformation is characterized by a constant average axial strain. The reinforcement phases are uniformly distributed in the axial and circumferential directions, and arbitrarily distributed in the radial direction, thereby allowing functional grading of the internal reinforcement in this direction.

Pindera, Marek-Jerzy↗
NASA NTRS1985

Large scale structural synthesis

A general purpose optimization program is coupled to a large scale finite element program to provide an efficient tool for structural synthesis. The resulting interface program may be used to design structures for minimum weight, subject to constraints on stress, displacement, and vibration frequencies. A variety of state-of-the-art techniques are employed, including design variable linking, constraint deletion, reciprocal variables, and formal approximations. The capability is demonstrated with the design of a gear housing using 30 design variables and over 5000 nonlinear inequality constraints. The finite element model consists of over 1600 elements and 7000 displacement degrees of freedom. The design required six detailed finite element analyses and approximately one hour on a Cray-1s supercomputer. It is concluded that structures of practical size and complexity can be efficiently designed using numerical optimization.

Vanderplaats, G. N.↗
NASA NTRS1990

Multi-disciplinary optimization of aeroservoelastic systems

Efficient analytical and computational tools for simultaneous optimal design of the structural and control components of aeroservoelastic systems are presented. The optimization objective is to achieve aircraft performance requirements and sufficient flutter and control stability margins with a minimal weight penalty and without violating the design constraints. Analytical sensitivity derivatives facilitate an efficient optimization process which allows a relatively large number of design variables. Standard finite element and unsteady aerodynamic routines are used to construct a modal data base. Minimum State aerodynamic approximations and dynamic residualization methods are used to construct a high accuracy, low order aeroservoelastic model. Sensitivity derivatives of flutter dynamic pressure, control stability margins and control effectiveness with respect to structural and control design variables are presented. The performance requirements are utilized by equality constraints which affect the sensitivity derivatives. A gradient-based optimization algorithm is used to minimize an overall cost function. A realistic numerical example of a composite wing with four controls is used to demonstrate the modeling technique, the optimization process, and their accuracy and efficiency.

Karpel, Mordechay↗