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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Physics augmented machine learning discovery of composition-dependent constitutive laws for 3D printed digital materials

Multi-material 3D printing, particularly through polymer jetting, enables the fabrication of digital materials by mixing distinct photopolymers at the micron scale within a single build to create a composite with tunable mechanical properties. Here, this work presents an integrated experimental and computational investigation into the composition-dependent mechanical behavior of 3D printed digital materials. We experimentally characterize five formulations, combining soft and rigid UV-cured polymers under uniaxial tension and torsion across three strain and twist rates. The results reveal nonlinear and rate-dependent responses that strongly depend on composition. To model this behavior, we develop a physics-augmented neural network (PANN) that combines a partially input convex neural network (pICNN) for learning the composition-dependent hyperelastic strain energy function with a quasi-linear viscoelastic (QLV) formulation for time-dependent response. The pICNN ensures convexity with respect to strain invariants while allowing non-convex dependence on composition. To enhance interpretability, we apply $L_0$ sparsification. For the time-dependent response, we introduce a multilayer perceptron (MLP) to predict viscoelastic relaxation parameters from composition. The proposed model accurately captures the nonlinear, rate-dependent behavior of 3D printed digital materials in both uniaxial tension and torsion, achieving high predictive accuracy for interpolated material compositions. This approach provides a scalable framework for automated, composition-aware constitutive model discovery for multi-material 3D printing.

Constitutive modeling↗
DOE OSTI2021

Entanglement Effect and Angular Momentum Conservation in a Nonseparable Tunneling Treatment

The important, and often dominant, role of tunneling in low temperature kinetics has resulted in numerous theoretical explorations into the methodology for predicting it. Nevertheless, there are still key aspects of the derivations that are lacking, particularly for nonseparable systems in the low temperature regime, and further explorations of the physical factors affecting the tunneling rate are warranted. In this work we obtain a closed-form rate expression for the tunneling rate constant that is a direct analog of the rigid-rotor-harmonic-oscillator expression. This expression introduces a novel "entanglement factor" that modulates the reaction rate. Furthermore, we are able to extend this expression, which is valid for nonseparable systems at low temperatures, to properly account for the conservation of angular momentum. In contrast, previous calculations have considered only vibrational transverse modes and so effectively employ a decoupled rotational partition function for the orientational modes. We also suggest a simple theoretical model to describe the tunneling effects in the vicinity of the crossover temperature (the temperature where tunneling becomes the dominating mechanism). This model allows one to naturally classify, interpret, and predict experimental data. Among other things, it quantitatively explains in simple terms the so-called "quantum bobsled" effect, also known as the negative centrifugal effect, which is related to curvature of the reaction path. Taken together, the expressions obtained here allow one to predict the thermal and E-resolved rate constants over broad ranges of temperatures and energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Chloride Ion Transport by the E. coli CLC Cl – /H + Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study

We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl – ion migration through the transmembrane domain of a prototypical E. coli CLC Cl – /H + antiporter by employing combined quantum-mechanical (QM) and molecular-mechanical (MM) calculations. The SMD simulations revealed interesting conformational changes of the protein. While no large-amplitude motions of the protein were observed during pore opening, the side chain rotation of the protonated external gating residue Glu148 was found to be critical for full access of the channel entrance by Cl – . Moving the anion into the external binding site (S ext ) induced small-amplitude shifting of the protein backbone at the N-terminal end of helix F. As Cl – traveled through the pore, rigid-body swinging motions of helix R separated it from helix D. Helix R returned to its original position once Cl – exited the channel. Population analysis based on polarized wavefunction from QM/MM calculations discovered significant (up to 20%) charge loss for Cl – along the ion translocation pathway inside the pore. The delocalized charge was redistributed onto the pore residues, especially the functional groups containing π bonds (e.g., the Tyr445 side chain), while the charges of the H atoms coordinating Cl – changed almost negligibly. Potentials of mean force computed from umbrella sampling at the QM/MM and MM levels both displayed barriers at the same locations near the pore entrance and exit. However, the QM/MM PMF showed higher barriers (~10 kcal/mol) than the MM PMF (~2 kcal/mol). Binding energy calculations indicated that the interactions between Cl – and certain pore residues were overestimated by the semi-empirical PM 3 Hamiltonian and underestimated by the CHARMM36 force fields, both of which were employed in the umbrella sampling simulations. In particular, CHARMM36 underestimated binding interactions for the functional groups containing π bonds, missing the stabilizations of the Cl – ion due to electron delocalization. The results suggested that it is important to explore these quantum effects for accurate descriptions of the Cl – transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Towards Sheaf Theoretic Analyses for Delay Tolerant Networking

The goal of Delay Tolerant Networking (DTN) is to take a collection of heterogeneous, disparate connections between satellites, space assets, ground stations, and ground infrastructure and bring it together into a cohesive, functioning overlay network. Depending on the systems being considered, one can find links with a one-way light time exceeding minutes (and hours),periodic links which can sometimes be predicted by orbital mechanics, and restrictions based on the variety of capabilities built into these systems. These characteristics preclude traditional network models and routing techniques and have classically led to either rigid routing tables or purely probabilistic models. As the deeper underlying structures remain unknown, development of more DTN-optimized algorithms has lacked the necessary foundation. In a continuation of previous work, the goal of this paper is to identify and study these fundamental structures that exist in delay tolerant networks (DTN), with a focus on space networks. The current routing methodology has been to use contact graph routing (CGR) algorithms. CGR models a series of known contacts as a static graph. For CGR to work, this graph must be globally consistent and must have an accurate picture of the network. Because this is a globally controlled structure, there is little room for flexibility in the event of changes to the network which would naturally occur as the network grows. As a response to the desire for flexibility as the network changes, we introduced the mathematical structure known as sheaves to DTNs last year. The tag-line for sheaves is that they are a mathematically precise way of gluing local data together into unique global data. Thus, sheaves lend extra power to traditional models(and routing algorithms) by taking additional information and merging it, in as consistent a manner as possible, with the representation itself. The clearest example of how Earth-bound networks exhibit behavior that is “sheafy” is link state routers, which build a local-to-global picture of their network by gluing local information together into a global network, exactly as a sheaf would do. For routing within delay tolerant networks to truly exploit this structure, a deeper structure than a graph is required. In this paper, we develop sheaves that can work over directed graphs such as temporal flow networks, we construct a sheaf representation for Dijkstra’s algorithm, and we outline a construction for routing sheaves capable of modeling multicast scenarios. Finally, there is a section of future work suggesting follow-on research.

Robert Short↗
DOE OSTI2017

The Rest-frame Optical (900 nm) Galaxy Luminosity Function at z ∼ 4–7: Abundance Matching Points to Limited Evolution in the M{sub STAR}/M{sub HALO} Ratio at z ≥ 4

We present the first determination of the galaxy luminosity function (LF) at z ∼ 4, 5, 6, and 7, in the rest-frame optical at λ{sub rest}∼900 nm (z′ band). The rest-frame optical light traces the content in low-mass evolved stars (∼stellar mass—M {sub *}), minimizing potential measurement biases for M {sub *}. Moreover, it is less affected by nebular line emission contamination and dust attenuation, is independent of stellar population models, and can be probed up to z ∼ 8 through Spitzer/IRAC. Our analysis leverages the unique full-depth Spitzer/IRAC 3.6–8.0 μm data over the CANDELS/GOODS-N, CANDELS/GOODS-S, and COSMOS/UltraVISTA fields. We find that, at absolute magnitudes where M{sub z{sup ′}} is fainter than ≳−23 mag, M{sub z{sup ′}} linearly correlates with M{sub UV,1600}. At brighter M{sub z{sup ′}}, M{sub UV,1600} presents a turnover, suggesting that the stellar mass-to-light ratio M{sub ∗}/L{sub UV,1600} could be characterized by a very broad range of values at high stellar masses. Median-stacking analyses recover an M{sub ∗}/L{sub z{sup ′}} roughly independent on M{sub z{sup ′}} for M{sub z{sup ′}}≳−23 mag, but exponentially increasing at brighter magnitudes. We find that the evolution of the LF marginally prefers a pure luminosity evolution over a pure density evolution, with the characteristic luminosity decreasing by a factor of ∼5× between z ∼ 4 and z ∼ 7. Direct application of the recovered M{sub ∗}/L{sub z{sup ′}} generates stellar mass functions consistent with average measurements from the literature. Measurements of the stellar-to-halo mass ratio at fixed cumulative number density show that it is roughly constant with redshift for M{sub h}≳10{sup 12}M{sub ⊙}. This is also supported by the fact that the evolution of the LF at 4≲z≲7 can be accounted for by a rigid displacement in luminosity, corresponding to the evolution of the halo mass from abundance matching.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1991

Optimal interaction of indenter with inhomogeneous plate

Consideration is given to a new class of problems dealing with an optimal design of an inhomogeneous plate during dynamic penetration of the rigid indenter. The quality criterion of the process is defined by the specific mass of the target, which absorbs the given kinetic mass of the indenter. Parameters of control are expressed in terms of mechanical characteristics, i.e., distribution of density and the related hardness across the plate thickness. The maximum principle of Pontryagin is used to search for the piecewise continuous control function. With consideration of impact conditions and characteristics for a given class of material, an optimal target structure criterion was estimated for engineering applications.

Aptukov, Valery N.↗
NASA NTRS1997

Low-leakage and low-instability labyrinth seal

Improved labyrinth seal designs are disclosed. The present invention relates to labyrinth seal systems with selected sealing surfaces and seal geometry to optimize flow deflection and produce maximum turbulent action. Optimum seal performance is generally accomplished by providing sealing surfaces and fluid cavities formed to dissipate fluid energy as a function of the geometry of the sealing surfaces along with the position and size of the fluid cavities formed between members of the labyrinth seal system. Improved convex surfaces, annular flow reversal grooves, flow deflection blocks and rough, machined surfaces cooperate to enhance the performance of the labyrinth seal systems. For some labyrinth seal systems a mid-cavity throttle and either rigid teeth or flexible spring teeth may be included.

Rhode, David L.↗
DOE OSTI2018

Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal–Organic Framework Materials with Open Cu Sites

Typically, metal–organic frameworks (MOFs) with open metal sites (OMS) are understood to have selectivity in olefin/paraffin separations because of π–π interactions between olefin double bonds and OMS. One concern associated with these separations is that other species that potentially bind to OMS may also be present in feed streams, causing competition for these sites. We used density functional theory (DFT) to assess the binding energy of ethylene, water, and carbon monoxide on a set of more than 60 MOFs with open Cu sites in the form of Cu dimers. A useful observation from our results is that the relative binding energies of pairs of molecules (e.g., ethylene and water) can be calculated accurately from calculations that hold the MOF structure rigid and only relax the positions of the adsorbing molecules. These kinds of calculations are far more numerically efficient than calculations that relax all degrees of freedom in the system, so this observation will be useful in future efforts to screen larger collections of materials. A second observation is that the binding energies of each molecule in the 60 MOFs are quite similar to the binding energies in CuBTC, an exemplar MOF with open Cu sites in the form of Cu dimers. Analysis of the variations that do exist in the binding energies among materials points to possible avenues for controlling either the absolute binding energies or the relative binding energies of species associated with OMS in these materials. The third observation is that two unusual MOFs can bind ethylene more strongly than water because of a dual-site binding mechanism in which an ethylene molecule can interact simultaneously with both dimers while the smaller water molecule interacts primarily with a single OMS. This observation suggests a possible avenue for developing other MOFs in which the binding energy of ethylene is higher than that of water.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exponential Water Uptake in Ionomer Membranes Results from Polymer Plasticization

Water content is the most influential factor in the performance of ion-exchange membranes (IEMs), controlling their mechanical rigidity, ionic conductivity, and degradation rates. Membranes absorb water exponentially at high water activity (a w ), making that region of the sorption isotherm the most influential on membrane properties. Plasticization of the polymer by water has been proposed to cause this exponential uptake at high a w . However, an integrated microscopic picture of the structure, thermodynamic, and mechanical properties of IEMs as a function of a w has remained elusive. In this work, we use large-scale molecular simulations validated with experimental measurements to compute the sorption isotherms, Young’s modulus, polymer dynamics, and structure of IEMs. The simulations unveil that the exponential increase in water uptake (WU) coincides in all cases with the glass to rubber transition of the membrane, as measured through its Young’s modulus and segmental polymer dynamics. Functionalization of the polymer with alkyl groups further contributes to its plasticization, increasing the WU at a given a w and ion-exchange capacity (IEC). The alkyl chains act synergistically with water to plasticize the polymer matrix and allow water penetration in the membrane. The simulations reveal that the width of the water channels depends on the ratio λ of water to ions in the polymer but is independent of its IEC. We conclude that differences in the polymer matrix–not the water channels–are responsible for the distinct uptake response of IEMs to the thermodynamic driving force of water activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Spectral Element Modeling of Acoustic to Seismic Coupling Over Topography

Acoustic waves in the atmosphere are commonly recorded on seismometers as they couple into the ground. These signals, here called ground coupled airwaves, are not commonly considered in numerical modeling of infrasound propagation, which often assumes a rigid unmeshed boundary. Starting from an analytically-tractable spherical wave model, we analyze how the coupling of an acoustic wave into a planar elastic halfspace changes over a wide range of scenarios. We use energy admittance to quantify acoustic to seismic coupling over both a planar elastic halfspace and meshed topography. Our spectral element and analytic calculations have different maxima as a function of incidence angle, with very high admittance values for near-vertical incidence (maximum ≈78%). Energy admittance calculations at shallow incidence angles are much smaller (less than 1%). In simulations over the complex topography of Sakurajima Volcano, we attribute the variable spatial pattern of energy admittance to changes in earth parameters between each model. The observed pressure difference over the simulated 15 km region appears to be < 2%. While this value is relatively small, the cumulative addition over 100s of km and multiple acoustic bounce points may be significant. Acoustic to seismic coupling along the propagation path may bias long distance yield estimates, particularly when infrasound propagates over regions with steep topography or particularly slow seismic velocities, such as alluvial planes.

58 GEOSCIENCES↗
DOE OSTI2019

Multiscale porous elastomer substrates for multifunctional on-skin electronics with passive-cooling capabilities

In addition to mechanical compliance, achieving the full potential of on-skin electronics needs the introduction of other features. For example, substantial progress has been achieved in creating biodegradable, self-healing, or breathable, on-skin electronics. However, the research of making on-skin electronics with passive-cooling capabilities, which can reduce energy consumption and improve user comfort, is still rare. Herein, we report the development of multifunctional on-skin electronics, which can passively cool human bodies without needing any energy consumption. This property is inherited from multiscale porous polystyrene-block-poly(ethylene-ran-butylene)-block-polystyrene (SEBS) supporting substrates. The multiscale pores of SEBS substrates, with characteristic sizes ranging from around 0.2 to 7 µm, can effectively backscatter sunlight to minimize heat absorption but are too small to reflect human-body midinfrared radiation to retain heat dissipation, thereby delivering around 6 °C cooling effects under a solar intensity of 840 W∙m -2 . Other desired properties, rooted in multiscale porous SEBS substrates, include high breathability and outstanding waterproofing. The proof-of-concept bioelectronic devices include electrophysiological sensors, temperature sensors, hydration sensors, pressure sensors, and electrical stimulators, which are made via spray printing of silver nanowires on multiscale porous SEBS substrates. The devices show comparable electrical performances with conventional, rigid, nonporous ones. Also, their applications in cuffless blood pressure measurement, interactive virtual reality, and human–machine interface are demonstrated. Notably, the enabled on-skin devices are dissolvable in several organic solvents and can be recycled to reduce electronic waste and manufacturing cost. Such on-skin electronics can serve as the basis for future multifunctional smart textiles with passive-cooling functionalities.

42 ENGINEERING↗
NASA NTRS1972

Stresses near a flat inclusion in bonded dissimilar materials.

The plane elastostatic problem for bonded materials containing a flat inclusion is considered. It is assumed that the inclusion is located parallel to or on the interface and may be rigid or elastic with negligible bending rigidity. The integral equations for various cases are derived and their solutions are described. The stress state around the singular points are investigated and a pair of stress intensity factors similar to that for crack problems are defined. A series of numerical examples for two bonded half planes and for a half plane is worked out. The stress intensity factors are presented as functions of the ratio of the distance from the interface to the length of the inclusion.

Erdogan, F.↗
NASA NTRS1988

Digital active control law synthesis for aeroservoelastic systems

This paper presents a formulation for synthesis of digital active control laws for aeroservoelastic systems, which are typically modeled by large order equations in order to accurately represent the rigid and flexible body modes, unsteady aerodynamic forces, actuator dynamics, and gust spectra. The control law is expected to satisfy multiple design requirements on the dynamic loads, responses, actuator deflection and rate limitations, as well as maintain certain stability margins, yet should be simple enough to be implemented by an onboard digital microprocessor. The synthesis procedure minimizes a linear quadratic Gaussian type cost function, by updating selected free parameters of the control law, while satisfying a set of inequality constraints on the design loads, responses and stability margins. A stable classical control law or an estimator based full or reduced order control law can be used as an initial design starting point. The gradients of the cost function and the constraints, with respect to the digital control law design variables are derived analytically, to facilitate rapid convergence. Selected design responses can be treated as constraints instead of lumping them into the cost function, in order to satisfy individual root-mean-square load and response limitations. Constraints are also imposed on the minimum singular value requirements for stability robustness improvement.

Mukhopadhyay, Vivekananda↗
NASA NTRS1974

Analytical study of rigidized fibrous materials

Insulation systems composed of micrometer-sized fibers bonded together with small amounts of binder have been developed for aerospace applications. The materials have a very high volid content and low density and can be characterized as a rigidized network of fibers randomly oriented in three-dimensional space. Analytical models suitable for the evaluation of the mechanical behavior of rigidized fibrous materials have been developed. The models treat the material as a space frame structure and includes the effects of joint fixity and fiber curvature. The geometrical and material property variabilities are represented by a number of trusses oriented in five planes. Each truss may have different material and geometric properties. Techniques have been developed to describe the continuous material property and geometry functions as a series of descrete quantities that can be used to describe each of the trusses in the model. Parametric studies were performed to show the influence of material variables on the mechanical behavior of the material. Results of calculations show good agreement with measured properties.

Rosen, B. W.↗
NASA NTRS1978

Contribution of tidal dissipation to lunar thermal history

Possible contributions of tidal heating to the thermal history of the moon are investigated, and conditions under which such heating would have been an important factor in the evolution of the moon are defined as precisely as possible within the bounds of the uncertainties. The tidal dissipation is defined as a function of position in the moon and of the earth-moon separation for a homogeneous incompressible moon. Results for the dissipation are given for eccentricities of zero and 0.055 as well as for the lunar obliquity as determined by the equilibrium Cassini states. Possible orbital resonances which interrupt the assumed simplified expansion of the lunar orbit are considered, along with radial variations in rigidity. The dissipation in a two-layer model moon with a molten inner core and an outer mantle with the moon's present rigidity is determined, and implications of the results for the role of tidal heating in the history of the moon are discussed.

Peale, S. J.↗
DOE OSTI2023

Structural and Biophysical Properties of a [4Fe-4S] Ferredoxin-Like Protein from Synechocystis sp. PCC 6803 with a Unique Two Domain Structure

Electron carrier proteins (ECPs), binding iron-sulfur clusters, are vital components within the intricate network of metabolic and photosynthetic reactions. They play a crucial role in the distribution of reducing equivalents. In Synechocystis sp. PCC 6803, the ECP network includes at least nine ferredoxins. Previous research, including global expression analyses and protein binding studies, has offered initial insights into the functional roles of individual ferredoxins within this network. This study primarily focuses on Ferredoxin 9 (slr2059). Through sequence analysis and computational modeling, Ferredoxin 9 emerges as a unique ECP with a distinctive two-domain architecture. It consists of a C-terminal iron-sulfur binding domain and an N-terminal domain with homology to Nil-domain proteins, connected by a structurally rigid 4-amino acid linker. Notably, in contrast to canonical [2Fe-2S] ferredoxins exemplified by PetF (ssl0020), which feature highly acidic surfaces facilitating electron transfer with photosystem I reaction centers, models of Ferredoxin 9 reveal a more neutral to basic protein surface. Using a combination of electron paramagnetic resonance spectroscopy and square-wave voltammetry on heterologously produced Ferredoxin 9, this study demonstrates that the protein coordinates 2x[4Fe-4S]2+/1+ redox-active and magnetically interacting clusters, with measured redox potentials of -420 +/- 9 mV and -516 +/- 10 mV vs SHE. A more in-depth analysis of Fdx9's unique structure and protein sequence suggests that this type of Nil-2[4Fe-4S] multi-domain ferredoxin is well conserved in cyanobacteria, bearing structural similarities to proteins involved in homocysteine synthesis in methanogens.

cyanobacteria↗
DOE OSTI2018

Electrical Control of Structural and Physical Properties via Strong Spin-Orbit Interactions in Sr 2 IrO 4

Electrical control of structural and physical properties is a long-sought, but elusive goal of contemporary science and technology. We propose that a combination of strong spin-orbit interactions (SOI) and a canted antiferromagnetic Mott state is sufficient to attain that goal. The antiferromagnetic insulator Sr 2 IrO 4 provides a model system in which strong SOI lock canted Ir magnetic moments to IrO6 octahedra, causing them to rigidly rotate together. A novel coupling between an applied electrical current and the canting angle reduces the N´eel temperature and drives a large, nonlinear lattice expansion that closely tracks the magnetization, increases the electron mobility, and precipitates a unique resistive switching effect. Our studies open new avenues for understanding fundamental physics driven by strong SOI in condensed matter, and provide a new paradigm for functional materials and devices.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Influence of surface roughness and waviness on film thickness and pressure distribution in elastohydrodynamic contacts

The Christensen theory of a stochastic model for hydrodynamic lubrication of rough surfaces was extended to elastohydrodynamic lubrication between two rollers. Solutions for the reduced pressure at the entrance as a function of the ratio of the average nominal film thickness to the rms surface roughness, were obtained numerically. Results were obtained for purely transverse as well as purely longitudinal surface roughness for cases with or without slip. The reduced pressure was shown to decrease slightly by considering longitudinal surface roughness. The same approach was used to study the effect of surface roughness on lubrication between rigid rollers and lubrication of an infinitely wide slider bearing. Using the flow balance concept, the perturbed Reynolds equation, was derived and solved for the perturbed pressure distribution. In addition, Cheng's numerical scheme was modified to incorporate a single two-dimensional elastic asperity on the stationary surface. The perturbed pressures obtained by these three different models were compared.

Chow, L. S. H.↗