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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Symmetry is the Key to the Design of Reticular Frameworks

De novo prediction of reticular framework structures is a challenging task for chemists and materials scientists. Herein, a computational workflow that predicts a list of possible reticular frameworks based on only the connectivity and symmetry of node and linker building blocks is presented. This list is ranked based on the occurrence of topologies in known structures, thus providing a manageable number of structures that can be optimized using density functional theory, and inform future experiments. This workflow is broadly applicable, correctly predicts known reticular materials, and furthermore identifies novel unknown phases for some systems.

COF↗
DOE OSTI2022

Complex Oxides for Brain–Inspired Computing: A Review

The fields of brain-inspired computing, robotics, and, more broadly, artificial intelligence (AI) seek to implement knowledge gleaned from the natural world into human-designed electronics and machines. In this review, the opportunities presented by complex oxides, a class of electronic ceramic materials whose properties can be elegantly tuned by doping, electron interactions, and a variety of external stimuli near room temperature, are discussed. The review begins with a discussion of natural intelligence at the elementary level in the nervous system, followed by collective intelligence and learning at the animal colony level mediated by social interactions. An important aspect highlighted is the vast spatial and temporal scales involved in learning and memory. The focus then turns to collective phenomena, such as metal-to-insulator transitions (MITs), ferroelectricity, and related examples, to highlight recent demonstrations of artificial neurons, synapses, and circuits and their learning. First-principles theoretical treatments of the electronic structure, and in situ synchrotron spectroscopy of operating devices are then discussed. The implementation of the experimental characteristics into neural networks and algorithm design is then revewed. Finally, outstanding materials challenges that require a microscopic understanding of the physical mechanisms, which will be essential for advancing the frontiers of neuromorphic computing, are highlighted.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Topology optimization of an airfoil fin microchannel heat exchanger using artificial intelligence

High-performance microchannel heat exchangers are needed to supply heat for power conversion for nuclear microreactors. An airfoil fin microchannel design, constructed of Alloy 617 with helium as the working fluid, is analyzed and optimized using a design of experiments with artificial intelligence techniques. The use of airfoil fins offers the potential to reduce pressure drop across the heat exchanger, as compared to other types of channel configurations. A framework for topology optimization of airfoil fin printed circuit heat exchangers (PCHEs) has been developed that can be readily extended to different fin sizes and shapes, as well as different inlet and operating conditions, materials of construction, and working fluids. An optimization procedure is developed that employs computational fluid dynamics for a set of design points identified using Latin hypercube sampling. Computational fluid dynamics is used to analyze a simplified two-channel configuration where five design parameters are varied – inlet angle, fin scale, extent of staggering, transverse and longitudinal pitches. Two methods (a 5D polynomial and a regression neural network) are compared for generating surrogate models and the resulting response surface approximation is input to a genetic algorithm that is used to identify a set of optimal parameters. The optimal geometries are found across six channel Reynolds numbers ranging from 1000 to 5000, since inlet conditions affect flow through the heat exchanger. Additionally, a set of optimal designs that maximizes heat transfer and minimizes pressure drop is identified, and a thermal stress analysis is performed on the optimal design. Correlations for the Nusselt number and Darcy friction factor are developed that can be useful for thermal hydraulic analyses using system codes. Thermal stresses are analyzed and a brief discussion of the status of code cases of PCHEs for nuclear applications is given. Testing and thermomechanical modeling is needed to facilitate future code compliance of PCHEs for high pressure and high temperature applications.

42 ENGINEERING↗
NASA NTRSDate not supplied

The Influence of Material Characterization on Thermal Loads Development and Flight Vehicle Design

The thermal management team faces a significant challenge to meet the aggressive thermal loading associated with hypersonic flight. Design strategies require the involvement of many engineering disciplines, as each must design their respective subsystem and then interface with all remaining subsystems to successfully close the vehicle design space. High fidelity thermal solid models will capture the variation in material properties and the effects of chemical reactions associated with hypersonic flight. Selection of the best materials for the mission will be based upon computational fluid dynamics and thermal modeling results. To enhance the probability for success, it is recommended that frequent communication occur between the thermal modeler and the materials scientist regarding design strategies and modeling assumptions. Early in the design process, lower fidelity modeling will be used to narrow the trade space. As promising designs are found, greater fidelity in the modeling process will be required to address more of the flowfield challenges and the material performance under the prescribed flight profile. The end goal is to select the most technically sound and physically advantageous material for the mission while avoiding overdesigning the vehicle due to modeling or material uncertainties. This presentation seeks to give an overview of the key thermal parameters that are affected through materials engineering, the interactions between a thermal engineer and other disciplines, and an example of the thermal design process, the X-43.

hypersonic↗
DOE OSTI2020

Consistency and reproducibility in atomic layer deposition

Atomic layer deposition (ALD) is a thin film synthesis technique that can provide exquisite accuracy and precision in film thickness and composition even on complex, large area substrates. Based on self-limiting surface chemistry, ALD can be insensitive to process conditions and reactor designs, allowing an ALD process developed in one lab to be easily reproduced in other labs. In practice, however, ALD is sometimes difficult to reproduce or replicate, and the results can vary substantially between ALD reactors and between labs. This is exemplified by large deviations in reports on the growth of, e.g., Al2O3, FeOx, and TiO2 given the same precursors under similar conditions. Furthermore, the problem of irreproducibility seems to be growing as ALD is adopted by more researchers and integrated into new applications. In this article, the authors highlight some of the major sources of variations and errors and common misconceptions related to ALD. In particular, the authors focus on issues related to precursors, substrates, and deposition tools. The authors illustrate these problems through examples from the literature, and they present results from numerical simulations that describe how nonidealities would manifest in thickness profiles in a typical cross-flow reactor. They also describe how reproducibility in ALD is linked to consistent experimental practice and reporting between labs. The authors’ hope is that by educating newcomers to ALD and advocating for consistent reporting of deposition conditions, they can minimize irreproducibility and enable ALD practitioners to realize the full potential afforded by self-limiting surface chemistry.

36 MATERIALS SCIENCE↗
NASA NTRS2013

Granular Media-Based Tunable Passive Vibration Suppressor

and vibration suppression device is composed of statically compressed chains of spherical particles. The device superimposes a combination of dissipative damping and dispersive effects. The dissipative damping resulting from the elastic wave attenuation properties of the bulk material selected for the granular media is independent of particle geometry and periodicity, and can be accordingly designed based on the dissipative (or viscoelastic) properties of the material. For instance, a viscoelastic polymer might be selected where broadband damping is desired. In contrast, the dispersive effects result from the periodic arrangement and geometry of particles composing a linear granular chain. A uniform (monatomic) chain of statically compressed spherical particles will have a low-pass filter effect, with a cutoff frequency tunable as a function of particle mass, elastic modulus, Poisson fs ratio, radius, and static compression. Elastic waves with frequency content above this cutoff frequency will exhibit an exponential decay in amplitude as a function of propagation distance. System design targeting a specific application is conducted using a combination of theoretical, computational, and experimental techniques to appropriately select the particle radii, material (and thus elastic modulus and Poisson fs ratio), and static compression to satisfy estimated requirements derived for shock and/or vibration protection needs under particular operational conditions. The selection of a chain of polymer spheres with an elastic modulus .3 provided the appropriate dispersive filtering effect for that exercise; however, different operational scenarios may require the use of other polymers, metals, ceramics, or a combination thereof, configured as an array of spherical particles. The device is a linear array of spherical particles compressed in a container with a mechanism for attachment to the shock and/or vibration source, and a mechanism for attachment to the article requiring isolation (Figure 1). This configuration is referred to as a single-axis vibration suppressor. This invention also includes further designs for the integration of the single-axis vibration suppressor into a six-degree-of-freedom hexapod "Stewart"mounting configuration (Figure 2). By integrating each singleaxis vibration suppressor into a hexapod formation, a payload will be protected in all six degrees of freedom from shock and/or vibration. Additionally, to further enable the application of this device to multiple operational scenarios, particularly in the case of high loads, the vibration suppressor devices can be used in parallel in any array configuration.

Dillon, Robert P.↗
DOE OSTI2020

Harnessing biomimetic cryptic bonds to form self-reinforcing gels

Cryptic sites, which lay hidden in folded biomolecules, become exposed by applied force and form new bonds that reinforce the biomaterial. While these binding interactions effectively inhibit mechanical deformation, there are few synthetic materials that harness mechano-responsive cryptic sites to forestall damage. Here, we develop a computational model to design polymer gels encompassing cryptic sites and a lower critical solution temperature (LCST). LCST gels swell with a decrease in temperature, thereby generating internal stresses within the sample. The gels also encompass loops held together by the cryptic sites, as well as dangling chains with chemically reactive ends. A decrease in temperature or an applied force causes the loops to unfold and expose the cryptic sites, which then bind to the dangling chains. We show that these binding interactions act as “struts” that reinforce the network, as indicated by a significant decrease in the volume of the gel (from 44% to 80%) and shifts in the volume phase transition temperature. Once the temperature is increased or the deformation is removed, the latter “cryptic bonds” are broken, allowing the loops to refold and the gel to return to its original state. These findings provide guidelines for designing polymer networks with reversible, mechano-responsive bonds, which allow gels to undergo a self-stiffening behavior in response to a temperature-induced internal stress or external force. When applied as a coating, these gels can prevent the underlying materials from undergoing damage and thus, extend the lifetime of the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

A computer program incorporating fatigue and fracture criteria in the preliminary design of transport aircraft: An evaluation

The APAS program a multistation structural synthesis procedure developed to evaluate material, geometry, and configuration with various design criteria usually considered for the primary structure of transport aircraft is described and evaluated. Recommendations to improve accuracy and extend the capabilities of the APAS program are given. Flow diagrams are included.

Berger, P. E.↗
NASA NTRS2010

Distributed Propulsion Vehicles

Since the introduction of large jet-powered transport aircraft, the majority of these vehicles have been designed by placing thrust-generating engines either under the wings or on the fuselage to minimize aerodynamic interactions on the vehicle operation. However, advances in computational and experimental tools along with new technologies in materials, structures, and aircraft controls, etc. are enabling a high degree of integration of the airframe and propulsion system in aircraft design. The National Aeronautics and Space Administration (NASA) has been investigating a number of revolutionary distributed propulsion vehicle concepts to increase aircraft performance. The concept of distributed propulsion is to fully integrate a propulsion system within an airframe such that the aircraft takes full synergistic benefits of coupling of airframe aerodynamics and the propulsion thrust stream by distributing thrust using many propulsors on the airframe. Some of the concepts are based on the use of distributed jet flaps, distributed small multiple engines, gas-driven multi-fans, mechanically driven multifans, cross-flow fans, and electric fans driven by turboelectric generators. This paper describes some early concepts of the distributed propulsion vehicles and the current turboelectric distributed propulsion (TeDP) vehicle concepts being studied under the NASA s Subsonic Fixed Wing (SFW) Project to drastically reduce aircraft-related fuel burn, emissions, and noise by the year 2030 to 2035.

Kim, Hyun Dae↗
DOE OSTI2025

Accurate and uncertainty-aware multi-task prediction of HEA properties using prior-guided deep Gaussian processes

Surrogate modeling techniques have become indispensable in accelerating the discovery and optimization of high-entropy alloys (HEAs), especially when integrating computational predictions with sparse experimental observations. This study systematically evaluates the training and testing performance of four prominent surrogate models—conventional Gaussian processes (cGP), Deep Gaussian processes (DGP), encoder-decoder neural networks for multi-output regression and eXtreme Gradient Boosting (XGBoost)—applied to a hybrid dataset of experimental and computational properties of the 8-component HEA system Al-Co-Cr-Cu-Fe-Mn-Ni-V. We specifically assess their capabilities in predicting correlated material properties, including yield strength, hardness, modulus, ultimate tensile strength, elongation, and average hardness under dynamic/quasi-static conditions, alongside auxiliary computational properties. The comparison highlights the strengths of hierarchical deep modeling approaches in handling heteroscedastic, heterotopic, and incomplete data commonly encountered in materials science. Our findings illustrate that combined surrogate models such as DGPs infused with machine-learned priors outperform other surrogates by effectively capturing inter-property correlations and by assimilating prior knowledge. This enhanced predictive accuracy positions the combined surrogate models as powerful tools for robust and data-efficient materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Comparative Analysis via CFD Simulation on the Impact of Graphite Anode Morphologies on the Discharge of a Lithium-Ion Battery

The morphology of electrode materials plays a crucial role in determining the performance of lithium-ion batteries. Traditional computational models often simplify graphite flakes as uniformly sized spheres, which limits their predictive accuracy. In this study, we present a computational workflow that overcomes these limitations by incorporating a more realistic representation of graphite morphologies. This workflow is designed to be flexible and reproducible, enabling efficient evaluation of electrochemical performance across diverse material structures. By exploring different graphite morphologies, our approach accelerates the optimization of material preparation techniques and processing conditions. Our findings reveal that incorporating greater morphological complexity leads to significant deviations from classical model predictions. Instead, our refined model offers a more accurate representation of battery discharge behavior, closely aligning with experimental data. This improvement underscores the importance of detailed morphological descriptions in advancing battery design and performance assessments. To promote accessibility and reproducibility, we provide the developed code for seamless integration with the COMSOL API, allowing researchers to implement and adapt it easily. This computational framework serves as a valuable tool for investigating the impact of graphite morphology on battery performance, bridging the gap between theoretical modeling and experimental validation to enhance lithium-ion battery technology.

25 ENERGY STORAGE↗
NASA NTRSDate not supplied

Development of Acoustic Mufflers for Cabin Noise Reduction in Orion Spacecraft

Controlling cabin acoustic noise levels in the Crew Module (CM) of the Orion spacecraft is critical to ensure adequate speech intelligibility, to avoid fatigue, and prevent any possibility of temporary and permanent hearing loss to the crew. The primary source of cabin noise for the on-orbit phase of the mission is from the Environmental Control and Life Support System (ECLSS) which recycles and conditions breathing air and maintains cabin pressurization through its duct network and components. Unfortunately, as a side effect, noise from the ECLSS fans propagates through theses ducts and emanate into the cabin habitable volume via the ECLSS inlet and outlets. To mitigate excessive duct-borne noise, two ECLSS mufflers have been designed to provide significant acoustic transmission loss (TL) so that the cabin noise requirements can be met. Each muffler is meant to be installed in the ducting of the ECLSS air inlet and outlet sides, respectively. Packaging constraints and tight volume requirements necessitated the mufflers to be of complex geometry and compatible with the bends of the ECLSS duct layout. To design and characterize the acoustic performance of the inlet and outlet mufflers, computational acoustic models were developed using the Finite Element Method (FEM) with 𝑤𝑎𝑣𝑒଺ vibroacoustic software. Characterization of the acoustic material and perforations in the mufflers were addressed with poroelastic theory. Once the mufflers were designed on paper and its TL predicted, prototypes of these mufflers were created using additive manufacturing. The muffler prototypes were subsequently tested for acoustic TL in the laboratory with various con-figurations of acoustic materials. Comparing the analytical predictions to the test performance yielded excellent correlation for acoustic TL and demonstrated significant broadband noise attenuation. The ECLSS mufflers are currently scheduled to be installed on the Artemis II Crew Module (CM) of the Orion spacecraft and will provide significant cabin comfort to crew during the mission.

Indranil Dandaroy↗
DOE OSTI2022

Quantum algorithm for electronic band structures with local tight-binding orbitals

While the main thrust of quantum computing research in materials science is to accurately measure the classically intractable electron correlation effects due to Coulomb repulsion, designing optimal quantum algorithms for simpler problems with well-understood solutions is a useful tactic to advance our quantum “toolbox”. With this in mind, we consider the quantum calculation of a periodic system’s single-electron band structure over a path through reciprocal space. Previous efforts have used the Variational Quantum Eigensolver algorithm to solve the energy of each band, which involves numerically optimizing the parameters of a variational quantum circuit to minimize a cost function, constructed as the expectation value of a Hamiltonian operator. Traditionally, a unique Hamiltonian operator is constructed for each k-point, so that many cost functions, each with their own parameter space, must be optimized to generate a single band. Similarly, calculating higher bands than the first has traditionally involved modifying the cost function with additional overlap terms to ensure higher-energy eigenstates are orthogonal to those of lower bands. In this paper, we adopt a direct space approach, using a novel hybrid first/second-quantized qubit mapping which allows us to construct a single Hamiltonian, and a single cost-function, suitable for solving the entire electronic band structure. In contrast to previous approaches, the k-point and the band index are selected by additional parameters in our quantum circuit, rather than through modifications to the cost function. The result is a technically and conceptually simpler approach to band structure calculations on a quantum computer. Moreover, we expect that the tools developed herein will motivate new strategies for tackling highly-correlated materials beyond the grasp of classical computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Computer program for analysis of high speed, single row, angular contact, spherical roller bearing, SASHBEAN. Volume 2: Mathematical formulation and analysis

Spherical roller bearings have typically been used in applications with speeds limited to about 5000 rpm and loads limited for operation at less than about 0.25 million DN. However, spherical roller bearings are now being designed for high load and high speed applications including aerospace applications. A computer program, SASHBEAN, was developed to provide an analytical tool to design, analyze, and predict the performance of high speed, single row, angular contact (including zero contact angle), spherical roller bearings. The material presented is the mathematical formulation and analytical methods used to develop computer program SASHBEAN. For a given set of operating conditions, the program calculates the bearings ring deflections (axial and radial), roller deflections, contact areas stresses, depth and magnitude of maximum shear stresses, axial thrust, rolling element and cage rotational speeds, lubrication parameters, fatigue lives, and rates of heat generation. Centrifugal forces and gyroscopic moments are fully considered. The program is also capable of performing steady-state and time-transient thermal analyses of the bearing system.

Aggarwal, Arun K.↗
NASA NTRS1984

Near-optimum design of GaAs-based concentrator space solar cells for 80 C operation

Using a detailed computer simulation model and reasonable values of optical, geometrical and material parameters from current published literature, parameter optimization studies were performed on two cell geometries, namely, the circular geometry for a Cassegrainian concentrator with 100 AM0, 80 C operation and the rectangular geometry for a venetian blind concentrator with 20 AM0, 80 C operation. For each cell geometry, three cell configurations were considered: p/n AlGaAs/GaAs; n/p AlGaAs/GaAs; and, n/p GaAs shallow homojunction. The studies show the possibility of designing GaAs-based space solar cells with beginning-of-life efficiencies exceeding 22 percent at 20 to 100 AM0, 80 C and probable efficiency degradation of less than 15 percent after a 70 percent reduction in diffusion length in each cell region.

Goradia, C.↗
DOE OSTI2020

Adaptive simulations enable computational design of electron beam processing of nanomaterials with supersonic micro-jet precursor

Focused Electron Beam Induced Processing (FEBIP) is a powerful tool for the “direct-write” of nanomaterials with the possibility of atomistic control on suspended 2D material substrates. FEBIP capabilities have been significantly expanded by using a localized jet-based delivery of precursors, and especially when a thermally energized supersonic micro-jet enhances the delivery of mass flux along with controlling the far-from-equilibrium thermodynamic state of adsorbed adatoms. The possibilities of growing nanomaterials with “dialed-in” composition with ultra-high growth rates and aspect ratios up to 100:1 have been demonstrated using the supersonic micro-jet-FEBIP. Bringing this scientific discovery to the level of maturity required for practical applications in additive nanomanufacturing requires simulation tools that are capable of capturing the complex flow physics of micro-jet-substrate interactions that bridge a wide range of flow regimes from the high-density gas micro-jet expanding into the vacuum environment of FEBIP. To address this significant computational challenge, a new approach has been developed and described in this work for a multiscale adaptive DSMC (Direct Simulation Monte Carlo) algorithm to predict the micro-jet gas dynamics in an FEBIP environment, spanning the full range of flow regimes from low Knudsen (Kn) number O(0.01) continuum flow to high Kn of O(10) for the molecular flow within a unified computational framework. Here, the fundamental principles of the adaptive DSMC algorithm are described, its viability as a DSMC technique is demonstrated, and computational improvements for the benchmark cases are discussed in the context of advancing 3D nanofabrication with FEBIP. Ultimately, combining the first principle simulations via adaptive DSMC with the complementary experimental data will enable the creation of the powerful CAD tools for in silico design and optimal operation of micro-jet-FEBIP.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Performance of a Light-Weight Ablative Thermal Protection Material for the Stardust Mission Sample Return Capsule

New tests and analyses are reported that were carried out to resolve testing uncertainties in the original development and qualification of a lightweight ablative material used for the Stardust spacecraft forebody heat shield. These additional arcjet tests and analyses confirmed the ablative and thermal performance of low density Phenolic Impregnated Carbon Ablator (PICA) material used for the Stardust design. Testing was done under conditions that simulate the peak convective heating conditions (1200 W/cm2 and 0.5 atm) expected during Earth entry of the Stardust Sample Return Capsule. Test data and predictions from an ablative material response computer code for the in-depth temperatures were compared to guide iterative adjustment of material thermophysical properties used in the code so that the measured and predicted temperatures agreed. The PICA recession rates and maximum internal temperatures were satisfactorily predicted by the computer code with the revised properties. Predicted recession rates were also in acceptable agreement with measured rates for heating conditions 37% greater than the nominal peak heating rate of 1200 W/sq cm. The measured in-depth temperature response data show consistent temperature rise deviations that may be caused by an undocumented endothermic process within the PICA material that is not accurately modeled by the computer code. Predictions of the Stardust heat shield performance based on the present evaluation provide evidence that the maximum adhesive bondline temperature will be much lower than the maximum allowable of 250 C and an earlier design prediction. The re-evaluation also suggests that even with a 25 percent increase in peak heating rates, the total recession of the heat shield would be a small fraction of the as-designed thickness. These results give confidence in the Stardust heat shield design and confirm the potential of PICA material for use in new planetary probe and sample return applications.

Covington, M. A.↗