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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

A Study of Influencing Factors on the Tensile Response of a Titanium Matrix Composite With Weak Interfacial Bonding

The generalized method of cells micromechanics model is utilized to analyze the tensile stress-strain response of a representative titanium matrix composite with weak interfacial bonding. The fiber/matrix interface is modeled through application of a displacement discontinuity between the fiber and matrix once a critical debonding stress has been exceeded. Unidirectional composites with loading parallel and perpendicular to the fibers are examined, as well as a cross-ply laminate. For each of the laminates studied, analytically obtained results are compared to experimental data. The application of residual stresses through a cool-down process was found to have a significant effect on the tensile response. For the unidirectional laminate with loading applied perpendicular to the fibers, fiber packing and fiber shape were shown to have a significant effect on the predicted tensile response. Furthermore, the interface was characterized through the use of semi-emperical parameters including an interfacial compliance and a "debond stress;" defined as the stress level across the interface which activates fiber/matrix debonding. The results in this paper demonstrate that if architectural factors are correctly accounted for and the interface is appropriately characterized, the macro-level composite behavior can be correctly predicted without modifying any of the fiber or matrix constituent properties.

Goldberg, Robert K.↗
DOE OSTI2025

LDRD conclusion poster - Synthesizing Heterometallic Uranium Single Crystals to Understand the Influence of the Secondary Metals on Uranyl Axial Bond Strength

Understanding how transition metals influenced the chemistry of lanthanide and actinide (f-element) materials is critical for advancing separation technologies, materials design, and coordination chemistry. This project examined how incorporating first-row transition metals affected the structural and spectroscopic properties of f-element coordination polymers. In uranium(VI)-based systems synthesized with 2,6-pyridinedicarboxylic acid (PDC) ligands, single-crystal X-ray diffraction and Raman spectroscopy revealed that the presence of transition metals shortened the uranyl axial bond and induced a blue shift in its symmetric stretching vibration—evidence of increased bond strength. Electronic structure analysis, including Density of States (DOS) calculations using density functional theory (DFT), revealed altered orbital overlaps and highlighted the role of transition metal d-orbitals in modulating bonding. Raman modes were modeled using truncated structural fragments in collaboration with the University of Notre Dame, and although the predicted frequencies were lower than experimental values, they remained within expected ranges. In parallel, similar experiments with cerium (Ce) in the presence of cobalt (Co) and PDC demonstrated multi-step single-crystal-to-single-crystal transformations—behavior not observed in the uranium systems. Initial products included light yellow, orange, and polycrystalline materials. Single-crystal X-ray diffraction studies, conducted in collaboration with the Colorado School of Mines, identified the yellow phase as monometallic Ce(PDC)2(H2O)2·4H2O and the orange phase as heterometallic Ce2Co(PDC)4(H2O)6. After standing in solution for one week, both phases fully transformed into a dark yellow crystalline phase, [Ce3(PDC)5(H2O)8].6(H2O). Remarkably, this transformation was reversible—disturbing the equilibrium by removing some crystals caused reversion to the initial Ce(PDC)2(H2O)2·4H2O phase, highlighting dynamic behavior. All three structures were previously unreported. Solid-state UV-visible and Raman spectroscopy further distinguished these phases, revealing ligand-to-metal charge transfer involving Ce and characteristic d–d transitions from Co(II). The precise mechanism driving these transformations remained unclear; however, pH-dependent experiments confirmed that the transformation did not occur when the pH decreased. Overall, the project demonstrated that transition metals could be employed to tune bonding interactions, structural dimensionality, and optical properties in f-element materials, establishing new pathways for designing functional heterometallic systems. The work resulted in several novel structural discoveries and fostered productive collaborations with the University of Notre Dame and the Colorado School of Mines.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
NASA NTRS2011

3D Modeling of Ultrasonic Wave Interaction with Disbonds and Weak Bonds

Ultrasonic techniques, such as the use of guided waves, can be ideal for finding damage in the plate and pipe-like structures used in aerospace applications. However, the interaction of waves with real flaw types and geometries can lead to experimental signals that are difficult to interpret. 3-dimensional (3D) elastic wave simulations can be a powerful tool in understanding the complicated wave scattering involved in flaw detection and for optimizing experimental techniques. We have developed and implemented parallel 3D elastodynamic finite integration technique (3D EFIT) code to investigate Lamb wave scattering from realistic flaws. This paper discusses simulation results for an aluminum-aluminum diffusion disbond and an aluminum-epoxy disbond and compares results from the disbond case to the common artificial flaw type of a flat-bottom hole. The paper also discusses the potential for extending the 3D EFIT equations to incorporate physics-based weak bond models for simulating wave scattering from weak adhesive bonds.

Leckey, C.↗
DOE OSTI2022

Visualization of defect induced in-gap states in monolayer MoS 2

Atomic-scale intrinsic defects play a key role in controlling functional electronic properties of two-dimensional (2D) materials. Here, we present a low-temperature scanning–tunneling microscopy and spectroscopy investigation of a common point-defect in monolayer molybdenum disulfide (MoS 2 ). We employ a sample preparation method in which the film surface is never exposed to air so that the native dangling bonds surrounding the defects in the film are preserved. Molybdenum vacancies are identified by their three characteristic in-gap resonances by combining scanning–tunneling measurements with parallel Green’s function-based theoretical modeling. The relative energy shifts between the various in-gap states allow us to identify a relative charge difference between two of the observed vacancies. The role of the substrate on the band structure of the defective MoS 2 monolayer is unveiled. Our study highlights the effects of the substrate on the in-gap states of common defects found in MoS 2 providing a pathway in designing and optimizing 2D materials for electronic applications.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Folding and translocation of the undecamer of poly-L-leucine across the water-hexane interface. A molecular dynamics study

The undecamer of poly-L-leucine at the water-hexane interface is studied by molecular dynamics simulations. This represents a simple model relevant to folding and insertion of hydrophobic peptides into membranes. The peptide, initially placed in a random coil conformation on the aqueous side of the system, rapidly translocates toward the hexane phase and undergoes interfacial folding into an alpha-helix in the subsequent 36 ns. Folding is nonsequential and highly dynamic. The initially formed helical segment at the N-terminus of the undecamer becomes transiently broken and, subsequently, reforms before the remainder of the peptide folds from the C-terminus. The formation of intramolecular hydrogen bonds during the folding of the peptide is preceded by a dehydration of the participating polar groups, as they become immersed in hexane. Folding proceeds through a short-lived intermediate, a 3(10)-helix, which rapidly interconverts to an alpha-helix. Both helices contribute to the equilibrium ensemble of folded structures. The helical peptide is largely buried in hexane, yet remains adsorbed at the interface. Its preferred orientation is parallel to the interface, although the perpendicular arrangement with the N-terminus immersed in hexane is only slightly less favorable. In contrast, the reversed orientation is highly unfavorable, because it would require dehydration of C-terminus carbonyl groups that do not participate in intramolecular hydrogen bonding. For the same reason, the transfer of the undecamer from the interface to the bulk hexane is also unfavorable. The results suggest that hydrophobic peptides fold in the interfacial region and, simultaneously, translocate into the nonpolar side of the interface. It is further implied that peptide insertion into the membrane is accomplished by rotating from the parallel to the perpendicular orientation, most likely in such a way that the N-terminus penetrates the bilayer.

NASA Discipline Exobiology↗
NASA NTRS1990

Voyager disk-integrated photometry of Triton

Hapke's (1981) photometric model has been combined with a plane-parallel thin atmospheric haze model to describe Voyager whole-disk observations of Triton, in the violet, blue, and green wavelength bands, in order to obtain estimates of Triton's geometric albedo, phase integral, and Bond albedo. Phase angle coverage in these filters ranging from about 12 to 159 deg was obtained by combining narrow- and wide-angle camera images. An upturn in the data at the highest phase angles observed can be explained by including scattering in a thin atmospheric haze layer with optical depths systematically decreasing with wavelength from about 0.06 in the violet to 0.03 for the green filter data.

Hillier, J.↗
DOE OSTI2023

The Peridigm Meshfree Peridynamics Code

Abstract Peridigm is a meshfree peridynamics code written in C++ for use on large-scale parallel computers. It was originally developed at Sandia National Laboratories and is currently managed as an open-source, community driven software project. Its primary features include bond-based, state-based, and non-ordinary state-based constitutive models, bond failure laws, contact, and support for explicit and implicit time integration. To date, Peridigm has been used primarily by methods developers focused on solid mechanics and material failure. Peridigm utilizes foundational software components from Sandia’s Trilinos project and was designed for extensibility. This paper provides an overview of the solution methods implemented in Peridigm , a discussion of its software infrastructure, and demonstrates the use of Peridigm for the solution of several example problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Demonstration of a multi-channel fluidized bed particle–supercritical carbon dioxide heat exchanger for concentrating solar applications

High-temperature thermal energy storage in oxide particles at temperatures above 600°C can couple concentrated solar energy with high-efficiency thermal power cycles to provide dispatchable solar-driven electricity. Challenges remain in developing cost-effective primary heat exchangers, which require expensive alloys, to extract the high-temperature thermal energy from the particles to power cycle fluids, such as supercritical CO 2 (sCO 2 ) in recuperated Brayton cycles. To explore one pathway for cost-effective, high-temperature particle heat exchangers, the current study demonstrates a shell-and-plate, particle–sCO 2 heat exchanger with narrow- channel fluidized beds coupled with micro-channel sCO 2 flows in the heat exchanger walls. This study evaluates the feasibility of multiple parallel, narrow-channel fluidized beds in shell-and-plate particle–sCO 2 HXs, to achieve high bed-wall heat fluxes at elevated temperatures. A reduced-order model simulates the narrow- channel, fluidized-bed particle–sCO 2 heat exchanger to design the fluidized bed geometry, in terms of depth, height, and number of channels,for a nominal 40-kWth heat exchanger at particle and sCO 2 inlet temperatures up to 600 °C and 400 °C respectively. The resulting shell-and-plate heat exchanger design operates with bubbling fluidization of the downward-flowing oxide particles to enhance bed-wall heat transfer. The heat exchanger core is fabricated with etched sCO 2 micro-channels in thin wall plates that are diffusion bonded to spacer frames to form the shell-and-plate structure with 12 parallel, fluidized bed channels, 10.4 mm deep. The heat exchanger is tested at the National Solar Thermal Test Facility at Sandia National Laboratories with CARBOBEAD HSP particles at design particle flow rates of 0.20 kg s –1 and inlet temperatures up to 525 °C. Results show that fluidization across multiple parallel channel beds can maintain uniform particle inventory with a common freeboard zone above the heat exchanger core. Bubbling fluidization improves particle–wall heat transfer coefficients but also increases axial dispersion of particle thermal energy, which lowers the log- mean temperature difference such that total heat transfer remains relatively constant to within ±10% over a broad range of fluidization gas velocities. The axial dispersion required particle and sCO 2 flow rates to be increased by 25% over model-designed conditions to achieve the targeted 40 kWth, which indicates the importance of incorporating axial dispersion into heat exchanger design models and of deploying bed structures to suppress it. Furthermore, this study demonstrates the feasibility and preferred fluidizing gas conditions for particle heat exchangers for releasing high-temperature thermal energy storage systems.

14 SOLAR ENERGY↗
NASA NTRS1990

Structural properties of laminated Douglas fir/epoxy composite material

This publication contains a compilation of static and fatigue strength data for laminated-wood material made from Douglas fir and epoxy. Results of tests conducted by several organizations are correlated to provide insight into the effects of variables such as moisture, size, lamina-to-lamina joint design, wood veneer grade, and the ratio of cyclic stress to steady stress during fatigue testing. These test data were originally obtained during development of wood rotor blades for large-scale wind turbines of the horizontal-axis (propeller) configuration. Most of the strength property data in this compilation are not found in the published literature. Test sections ranged from round cylinders 2.25 in. in diameter to rectangular slabs 6 by 24 in. in cross section and approximately 30 ft. long. All specimens were made from Douglas fir veneers 0.10 in. thick, bonded together with the WEST epoxy system developed for fabrication and repair of wood boats. Loading was usually parallel to the grain. Size effects (reduction in strength with increase in test volume) are observed in some of the test data, and a simple mathematical model is presented that includes the probability of failure. General characteristics of the wood/epoxy laminate are discussed, including features that make it useful for a wide variety of applications.

Spera, David A.↗
NASA NTRS2017

Modeling Chemical Reactions in Classical Molecular Dynamics Simulations

An algorithm capable of incorporating multi-step reaction mechanisms into atomistic molecular dynamics (MD) simulations using traditional fixed valence force fields is proposed and implemented within the framework of LAMMPS (Large-scale Atomic Molecular Massively Parallel Simulator). This extension, referred to as fix bond/react, enables bonding topology modifications during a running MD simulation using pre- and post-reaction bonding templates to carry out a pre-specified reaction. Candidate reactants are first identified by interatomic separation, followed by the application of a generalized topology matching algorithm to confirm they match the pre-reaction template. This is followed by a topology conversion to match the post-reaction template and a dynamic relaxation to minimize high energy configurations. Two case studies, the condensation polymerization of nylon 6,6 and the formation of a highly-crosslinked epoxy, are simulated to demonstrate the robustness, stability, and speed of the algorithm. Improvements which could increase its utility are discussed.

Jacob R Gissinger↗
NASA NTRS1998

The Hydrogen Abstraction from A Diamond(111) Surface in A Uniform Electric Field

Bond breaking in a strong electric field is shown to arise from a crossing of the ionic and covalent asymptotes. The specific example of hydrogen abstraction from a diamond(111) surface is studied using a cluster model. The addition of nearby atoms in both the parallel and perpendicular direction to the electric field are found to have an effect. It is also shown that the barrier is not only related to the position of the ionic and covalent asymptotes.

Ricca, Alessandra↗
NASA NTRS1987

Molecular dynamics of the water liquid-vapor interface

The results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of water intermolecular pair potentials, the average surface dipole density points from the vapor to the liquid. The most common orientations of water molecules have the C2 nu molecular axis roughly parallel to the interface. The distributions are quite broad and therefore compatible with the intermolecular correlations characteristic of bulk liquid water. All near-neighbor pairs in the outermost interfacial layers are hydrogen bonded according to the common definition adopted here. The orientational preferences of water molecules near a free surface differ from those near rigidly planar walls which can be interpreted in terms of patterns found in hexagonal ice 1. The mean electric field in the interfacial region is parallel to the mean polarization which indicates that attention cannot be limited to dipolar charge distributions in macroscopic descriptions of the electrical properties of this interface. The value of the surface tension obtained is 132 +/- 46 dyn/cm, significantly different from the value for experimental water of 68 dyn/cm at 325 K.

NASA Center ARC↗
DOE OSTI2022

A New Model for Simulating the Imbibition of a Wetting-Phase Fluid in a Matrix-Fracture Dual Connectivity System

The imbibition experiment is an effective approach for measuring petrophysical properties of porous media, with many such experiments performed over the past decade. Quite some empirical, analytical, and numerical models have been developed to simulate spontaneous imbibition of the wetting phase fluid into porous media, but limitations still exist. In previous studies, the imbibition process has been considered to give a piston-like displacement or the porous medium modeled as multiply-sized pores linked with bonds; both approaches fail to yield comprehensive results due to their neglect of the presence of irregular fractures or nonuniform flow paths through the matrix. By building a numerical model for simulating laboratory-scale experimental data, we performed imbibition tests on several fractured Barnett Shale samples having fractures either parallel ( P ) or transverse ( T ) to the bedding plane and used MATLAB to build a new numerical model by combining the imbibition process in fractures and the matrix using concepts from percolation theory. The experimental data show that the rocks with P -direction fractures have a more steady increase of imbibition rates than the case of T -direction one. As the shale matrix with low pore connectivity hampers the upward water movement, the imbibition rate of shales with T -direction fractures will decrease suddenly after the bottom layer in contact with water is saturated during the initial period. This wetting phase movement (WPM) model can simulate 3D porous media with 2D fractures. The rate of imbibition by fractured porous media is associated with physical parameters such as porosity and fracture distribution (e.g., the number and angle of fractures). Using Monte Carlo methods, we examined fracture parameters and predicted elapsed time and cumulative water imbibition, for the Barnett Shale samples. The results show that the rate of imbibed water mass is sensitive to the number of fractures directly connected to water source, and the connectivity between two neighboring grid cells is a key parameter for the wetting-front progression. The findings of this study can help to better understand the imbibition process with multiple influencing processes and factors in fractured-matrix rocks. Although the experiments, data simulation, and prediction results are based only on Barnett Shale samples, the model is readily applicable to imbibition tests of other fractured rocks to show the spatial and temporal behavior during a dynamic imbibition process that are not easily captured experimentally.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Development of a Reactive Force Field for Simulating Photoinitiated Acrylate Polymerization

Light-driven and photo-curable polymer based additive manufacturing (AM) has enormous potential due to its excellent resolution and precision. Acrylated radical chain-growth polymerized resins are widely used in photopolymer AM due to their fast kinetics, and often serve as a departure point for developing other resin materials for photopolymer-based AM technologies. For successful control of the photopolymer resins, the molecular basis of the acrylate free-radical polymerization has to be understood in detail. We present an optimized reactive force field (ReaxFF) for molecular dynamics (MD) simulations of acrylate polymer resins that captures radical polymerization thermodynamics and kinetics. The force field is trained against an extensive training set including density functional theory (DFT) calculations of reaction pathways along the radical polymerization from methyl acrylate to methyl butyrate, bond dissociation energies, and structures and partial charges of several molecules and radicals. We also found that it was critical to train the force field against an incorrect, nonphysical reaction pathway observed in simulations that used parameters not optimized for acrylate polymerization. As a result, the parameterization process utilizes a parallelized search algorithm, and the resulting model can describe polymer resin formation, crosslinking density, conversion rate, and residual monomers of the complex acrylate mixtures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural insights into plasmalemma vesicle-associated protein (PLVAP): Implications for vascular endothelial diaphragms and fenestrae

In many organs, small openings across capillary endothelial cells (ECs) allow the diffusion of low–molecular weight compounds and small proteins between the blood and tissue spaces. These openings contain a diaphragm composed of radially arranged fibers, and current evidence suggests that a single-span type II transmembrane protein, plasmalemma vesicle-associated protein-1 (PLVAP), constitutes these fibers. Here, we present the three-dimensional crystal structure of an 89-amino acid segment of the PLVAP extracellular domain (ECD) and show that it adopts a parallel dimeric alpha-helical coiled-coil configuration with five interchain disulfide bonds. The structure was solved using single-wavelength anomalous diffraction from sulfur-containing residues (sulfur SAD) to generate phase information. Biochemical and circular dichroism (CD) experiments show that a second PLVAP ECD segment also has a parallel dimeric alpha-helical configuration—presumably a coiled coil—held together with interchain disulfide bonds. Overall, ~2/3 of the ~390 amino acids within the PLVAP ECD adopt a helical configuration, as determined by CD. We also determined the sequence and epitope of MECA-32, an anti-PLVAP antibody. Taken together, these data lend strong support to the model of capillary diaphragms formulated by Tse and Stan in which approximately ten PLVAP dimers are arranged within each 60- to 80-nm-diameter opening like the spokes of a bicycle wheel. Passage of molecules through the wedge-shaped pores is presumably determined both by the length of PLVAP—i.e., the long dimension of the pore—and by the chemical properties of amino acid side chains and N-linked glycans on the solvent-accessible faces of PLVAP.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1991

System monitoring and diagnosis with qualitative models

A substantial foundation of tools for model-based reasoning with incomplete knowledge was developed: QSIM (a qualitative simulation program) and its extensions for qualitative simulation; Q2, Q3 and their successors for quantitative reasoning on a qualitative framework; and the CC (component-connection) and QPC (Qualitative Process Theory) model compilers for building QSIM QDE (qualitative differential equation) models starting from different ontological assumptions. Other model-compilers for QDE's, e.g., using bond graphs or compartmental models, have been developed elsewhere. These model-building tools will support automatic construction of qualitative models from physical specifications, and further research into selection of appropriate modeling viewpoints. For monitoring and diagnosis, plausible hypotheses are unified against observations to strengthen or refute the predicted behaviors. In MIMIC (Model Integration via Mesh Interpolation Coefficients), multiple hypothesized models of the system are tracked in parallel in order to reduce the 'missing model' problem. Each model begins as a qualitative model, and is unified with a priori quantitative knowledge and with the stream of incoming observational data. When the model/data unification yields a contradiction, the model is refuted. When there is no contradiction, the predictions of the model are progressively strengthened, for use in procedure planning and differential diagnosis. Only under a qualitative level of description can a finite set of models guarantee the complete coverage necessary for this performance. The results of this research are presented in several publications. Abstracts of these published papers are presented along with abtracts of papers representing work that was synergistic with the NASA grant but funded otherwise. These 28 papers include but are not limited to: 'Combined qualitative and numerical simulation with Q3'; 'Comparative analysis and qualitative integral representations'; 'Model-based monitoring of dynamic systems'; 'Numerical behavior envelopes for qualitative models'; 'Higher-order derivative constraints in qualitative simulation'; and 'Non-intersection of trajectories in qualitative phase space: a global constraint for qualitative simulation.'

Kuipers, Benjamin↗
NASA NTRS1996

On the Sensitivity of Piezoceramics and Piezopolymers in Structural Integrity Monitoring of Large Trusses

An analytical assessment has been made of the reliability of using integrated microactuators and sensors in the form of piezoceramics and piezopolymers as joint integrity monitors in trussed systems. The concept is first implemented for a simple structure which consists of two truss members with a 45 deg lift angle joined at the apex. A piezoceramic patch (or piezopolymer film) bonded on the surface of one of the members at a location near the joint is used as a collocated actuator/sensor. The overall structural dynamic response under an excitation was modeled by finite element method. Different degrees of nodal constraints at the joints representing various degrees of joint integrity are employed. The resulting dynamic response showed distinct responses for varying joint stiffnesses. Parallel experimental work on a truss model using a multichannel data acquisition system and a digital signal analyzer confirms the results from analysis. We further studied the sensitivity of the micro-sensors to the behavior of joints of large arch truss structure. Results obtained for large trusses with many degrees of freedom indicate optimum locations of sensors for which the dynamic response signatures are distinct and distinguishable for relatively small changes in joint integrity and/or structural geometry. Computations based on finite element modeling show that locating the single actuator/sensor at the joint corresponding to the first loss of static stability appear optimal. Hence, static stability analysis of complex trusses can give us a good indication of the optimum placement of sensors for maximum response. This observation is important if few distributed sensors and actuators are available for placement in constructed facilities made from large trusses with many degrees of freedom. As an extension of this work a dynamic response signature identification technique to monitor in-service degradation of joints is under development for application to the monitoring of the integrity of adhesive joints in composite structures.

Abatan, A. O.↗
DOE OSTI2024

Crystal structure of ractopamine hydrochloride, C 18 H 24 NO 3 Cl

The crystal structure of ractopamine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ractopamine hydrochloride crystallizes in space groupPbca(#61) witha= 38.5871(49),b= 10.7691(3),c= 8.4003(2) Å,V= 3490.75(41) Å 3 , andZ= 8. The ractopamine cation contains two chiral centers, and the sample consists of a mixture of the S,S/R,R/S,R and R,S forms. Models for the two diastereomers S,S and S,R were refined, and yielded equivalent residuals, but the S,R form is significantly lower in energy. The crystal structure consists of layers of molecules parallel to thebc-plane. In each structure one of the H atoms on the protonated N atom acts as a donor in a strong discrete N–H⋯Cl hydrogen bond. Hydroxyl groups act as donors in O–H⋯Cl and O–H⋯O hydrogen bonds. Both the classical and C–H⋯Cl and C–H⋯O hydrogen bonds differ between the forms, helping to explain the large microstrain observed for the sample. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

Materials Science↗