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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A thermodynamic model for C-(N-)A-S-H gel: CNASH{sub s}s. Derivation and validation

The main reaction product in Ca-rich alkali-activated cements and hybrid Portland cement (PC)-based materials is a calcium (alkali) aluminosilicate hydrate (C-(N-)A-S-H) gel. Thermodynamic models without explicit definitions of structurally-incorporated Al species have been used in numerous past studies to describe this gel, but offer limited ability to simulate the chemistry of blended PC materials and alkali-activated cements. Here, a thermodynamic model for C-(N-)A-S-H gel is derived and parameterised to describe solubility data for the CaO–(Na{sub 2}O,Al{sub 2}O{sub 3})–SiO{sub 2}–H{sub 2}O systems and alkali-activated slag (AAS) cements, and chemical composition data for C-A-S-H gels. Simulated C-(N-)A-S-H gel densities and molar volumes are consistent with the corresponding values reported for AAS cements, meaning that the model can be used to describe chemical shrinkage in these materials. Therefore, this model can provide insight into the chemistry of AAS cements at advanced ages, which is important for understanding the long-term durability of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Simulations of Seismic Wave Propagation on Mars

In this paper, we present global and regional synthetic seismograms computed for 1D and 3D Mars models based on the spectral-element method. For global simulations, we implemented a radially-symmetric Mars model with a 110 km thick crust. For this 1D model, we successfully benchmarked the 3D seismic wave propagation solver SPECFEM3D_GLOBE against the 2D axisymmetric wave propagation solver AxiSEM at periods down to 10 s. We also present higher-resolution body-wave simulations with AxiSEM down to 1 s in a model with a more complex 1D crust, revealing wave propagation effects that would have been difficult to interpret based on ray theory. For 3D global simulations based on SPECFEM3D_GLOBE, we superimposed 3D crustal thickness variations capturing the distinct crustal dichotomy between Mars’ northern and southern hemispheres, as well as topography, ellipticity, gravity, and rotation. The global simulations clearly indicate that the 3D crust speeds up body waves compared to the reference 1D model, whereas it significantly changes surface waveforms and their dispersive character depending on its thickness. We also perform regional simulations with the solver SES3D based on 3D crustal models derived from surface composition, thereby addressing the effects of various distinct crustal features down to 2 s. The regional simulations confirm the strong effects of crustal variations on waveforms. Finally, we conclude that the numerical tools are ready for examining more scenarios, including various other seismic models and sources.

58 GEOSCIENCES↗
NASA NTRS2002

Mechanics of Carbon Nanotubes and their Polymer Composites

Contents include the folloving: carbon nanotube (CNT): structures, application of carbon nanotubes, simulation method, Elastic properties of carbon nanotubes, yield strain of CNT, yielding under tensile stress, yielding: strain-rate and temperature dependence, yield strain under tension, yielding at realistic conditions, nano fibers, polymer CNT composite, force field, density dependency on temperature, diffusion coefficients, young modulus, and conclusions.

Wei, Chenyu↗
DOE OSTI2023

An ab initio molecular dynamics study of varied compositions of the $\text{LiF-NaF-KF}$ molten salt

With increasing interest in molten salt reactors, there becomes a demand for investigations into thermophysical properties of salt systems. The LiF-NaF-KF (FLiNaK) salt system is a primary candidate for use in these reactors. However, the thermophysical properties of compositions outside the eutectic composition are still largely unknown. In this article, properties of ten unique compositions, including four ternary compositions, are investigated using ab initio molecular dynamics simulations across five temperatures between 900 K and 1300 K. The properties of interest are the density, thermal expansion, bulk modulus, compressibility, heat capacity, and enthalpy of mixing. In general, the results were found to be in good agreement with other literature and experimental results. The density and heat capacity had a tendency to be slightly underpredicted. No conclusions could be drawn about the bulk modulus and compressibility in terms of compositional dependence. The thermal expansion had a negative trend with respect to the LiF concentration and no trends were observed for the NaF or KF concentration. The enthalpy of mixing shows minima for the ternary compositions, with the near-equiatomic composition exhibiting the lowest values. Here this work shows the potential for compositional tailoring in the FLiNaK system to optimize thermophysical properties.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Propagation of Flexural Mode AE Signals in GR/EP Composite Plates

It has been documented that AE signals propagate in thin plates as extensional and flexural plate modes. This was demonstrated using simulated AE sources (pencil lead breaks) by Gorman on thin aluminum and gr/ep composite plates and by Gorman and Prosser on thin aluminum plates. A typical signal from a pencil lead break source which identifies these two modes is shown. AE signals from transverse matrix cracking sources in gr/ep composite plates were also shown to propagate as plate modes by Gorman and Ziola. Smith showed that crack growth events in thin aluminum plates under spectrum fatigue loading produced signals that propagated as plate modes. Additionally, Prosser et al. showed that AE signals propagated as plate modes in a thin walled composite tube.

Prosser, W. H.↗
DOE OSTI2019

Multiscale Modeling of Microstructural Evolution in Fused-Coating Additive Manufacturing

A quantitative phase field model with adaptive-computational-domain-expansion (ACDE) method was developed to simulate the microstructural evolution in fused-coating additive manufacturing process. A heat transfer and fluid flow model was established to investigate the solidification behavior of the molten pool in a single deposited layer. The solidification parameters such as temperature gradient and solidification rate were calculated from the macroscopic model and then fed into the phase field model to get the microstructure at different positions within a single deposited layer. Columnar dendrites were formed at the bottom of the deposited layer, and equiaxed dendrites appeared in the upper part of the layer. The ACDE method is used to improve the simulation efficiency. The metallographic experiments and energy-dispersive spectrometer analysis for composition were conducted on the fused-coating specimen, and the results were in good accordance with the simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Testing effects of Lorentz invariance violation in the propagation of astroparticles with the Pierre Auger Observatory

Lorentz invariance violation (LIV) is often described by dispersion relations of the form E i 2 = m i 2 +p i 2 +δ i,n E 2+n with delta different based on particle type i , with energy E, momentum p and rest mass m. Kinematics and energy thresholds of interactions are modified once the LIV terms become comparable to the squared masses of the particles involved. Thus, the strongest constraints on the LIV coefficients δ i,n tend to come from the highest energies. At sufficiently high energies, photons produced by cosmic ray interactions as they propagate through the Universe could be subluminal and unattenuated over cosmological distances. Cosmic ray interactions can also be modified and lead to detectable fingerprints in the energy spectrum and mass composition observed on Earth. The data collected at the Pierre Auger Observatory are therefore possibly sensitive to both the electromagnetic and hadronic sectors of LIV. In this article, we explore these two sectors by comparing the energy spectrum and the composition of cosmic rays and the upper limits on the photon flux from the Pierre Auger Observatory with simulations including LIV. Constraints on LIV parameters depend strongly on the mass composition of cosmic rays at the highest energies. For the electromagnetic sector, while no constraints can be obtained in the absence of protons beyond 10 19 eV, we obtain δ γ,0 > -10 -21 , δ γ,1 > -10 -40 eV -1 and δ γ,2 > -10 -58 eV -2 in the case of a subdominant proton component up to 10 20 eV. For the hadronic sector, we study the best description of the data as a function of LIV coefficients and we derive constraints in the hadronic sector such as δ had,0 < 10 -19 , δ had,1 < 10 -38 eV -1 and δ had,2 < 10 -57 eV -2 at 5σ CL.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

SU-E-T-455: Characterization of 3D Printed Materials for Proton Beam Therapy

Purpose: The widespread availability of low cost 3D printing technologies provides an alternative fabrication method for customized proton range modifying accessories such as compensators and boluses. However the material properties of the printed object are dependent on the printing technology used. In order to facilitate the application of 3D printing in proton therapy, this study investigated the stopping power of several printed materials using both proton pencil beam measurements and Monte Carlo simulations. Methods: Five 3–4 cm cubes fabricated using three 3D printing technologies (selective laser sintering, fused-deposition modeling and stereolithography) from five printers were investigated. The cubes were scanned on a CT scanner and the depth dose curves for a mono-energetic pencil beam passing through the material were measured using a large parallel plate ion chamber in a water tank. Each cube was measured from two directions (perpendicular and parallel to printing plane) to evaluate the effects of the anisotropic material layout. The results were compared with GEANT4 Monte Carlo simulation using the manufacturer specified material density and chemical composition data. Results: Compared with water, the differences from the range pull back by the printed blocks varied and corresponded well with the material CT Hounsfield unit. The measurement results were in agreement with Monte Carlo simulation. However, depending on the technology, inhomogeneity existed in the printed cubes evidenced from CT images. The effect of such inhomogeneity on the proton beam is to be investigated. Conclusion: Printed blocks by three different 3D printing technologies were characterized for proton beam with measurements and Monte Carlo simulation. The effects of the printing technologies in proton range and stopping power were studied. The derived results can be applied when specific devices are used in proton radiotherapy.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS2005

Single Wall Carbon Nanotube-polymer Solar Cells

Investigation of single wall carbon nanotube (SWNT)-polymer solar cells has been conducted towards developing alternative lightweight, flexible devices for space power applications. Photovoltaic devices were constructed with regioregular poly(3-octylthiophene)-(P3OT) and purified, >95% w/w, laser-generated SWNTs. The P3OT composites were deposited on ITO-coated polyethylene terapthalate (PET) and I-V characterization was performed under simulated AM0 illumination. Fabricated devices for the 1.0% w/w SWNT-P3OT composites showed a photoresponse with an open-circuit voltage (V(sub oc)) of 0.98 V and a short-circuit current density (I(sub sc)) of 0.12 mA/sq cm. Optimization of carrier transport within these novel photovoltaic systems is proposed, specifically development of nanostructure-SWNT complexes to enhance exciton dissociation.

Bailey, Sheila G.↗
DOE OSTI2020

Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics

Abstract Extensive molecular dynamics simulations are performed to determine screw dislocation mobility in austenitic Fe 0.7 Ni x Cr 0.3-x stainless steels as a function of temperature ranging from 100 to 1300 K, resolved shear stress from 30 to 140 MPa, and Ni composition from 0.0 to 30.0 at%. These mobility data are fitted to a linear mobility law with a nonzero stress offset, referred to as the threshold stress. We find that both the linear drag coefficient and the threshold stress increase with Ni composition. The drag coefficient increases with temperature, whereas the threshold stress decreases with temperature. Based on these calculations, we determine fitting functions for the linear solute drag coefficient as a function of temperature and composition. The mobility laws determined in this study may serve to inform dislocation dynamics simulations pertinent to dislocation network evolution at elevated temperatures for a wide composition range of austenitic stainless steels.

Chu, Kevin (ORCID:000000031929710X)↗
DOE OSTI2019

Simulations of particle interactions in a high-current RFQ

High-intensity beams of composite ions are susceptible to particle interactions that do not affect single ions, such as stripping of electrons and charge exchange. Beam dynamics simulation techniques used in accelerator design do not often include these particle interactions, and so the transmission of the real beam can be significantly different from the design simulations. We have modified the IMPACT-T code to include particle interactions as part of the beam dynamics simulations, including space-charge effects and beam losses. We have carried out validation simulations of interactions in a molecular hydrogen ion beam through an existing high-intensity deuteron RFQ design, as beam commissioning is often carried out using molecular hydrogen beams, to avoid deuteron-deuteron interactions in the accelerator leading to neutron activation. The new code framework successfully models the interactions within the beam, tracks the different source and product ions through the accelerator, and calculates the collective effects such as space charge from all particles together. Finally, we also discuss other simulation codes that could be modified to include similar interaction effects, and possible applications to other types of accelerators.

47 OTHER INSTRUMENTATION↗
NASA NTRS1981

Icing tunnel tests of a composite porous leading edge for use with a liquid anti-ice system

The efficacy of liquid ice protection systems which distribute a glycol-water solution onto leading edge surfaces through a porous skin was demonstrated in tests conducted in the NASA Lewis icing research tunnel using a composite porous leading edge panels. The data obtained were compared with the performance of previously tested stainless steel leading edge with the same geometry. Results show: (1) anti-ice protection of a composite leading edge is possible for all the simulated conditions tested; (2) the glycol flow rates required to achieve anti-ice protection were generally much higher than those required for a stainless steel panel; (3) the low reservoir pressures of the glycol during test runs indicates that more uniform distribution of glycol, and therefore lower glycol flow rates, can probably be achieved by decreasing the porosity of the panel; and (4) significant weight savings can be achieved in fluid ice protection systems with composite porous leading edges. The resistance of composite panels to abrasion and erosion must yet be determined before they can be incorporated in production systems.

Kohlman, D. L.↗
DOE OSTI2023

Changes in Tropical Cyclones Undergoing Extratropical Transition in a Warming Climate: Quasi-Idealized Numerical Experiments of North Atlantic Landfalling Events

The current study extends earlier work that demonstrated future extratropical transition (ET) events will feature greater intensity and heavier precipitation to specifically consider potential changes in the impacts of landfalling ET events in a warming climate. A quasi-idealized modeling framework allows comparison of highly similar present-day and future event simulations; the model initial conditions are based on observational composites, increasing representativeness of the results. The future composite ET event features substantially more impactful weather conditions in coastal areas, with heavier precipitation and greater storm intensity. Specifically, a Category 2 present-day storm attained Category 4 Saffir-Simpson intensity in the future simulation and maintained greater intensity throughout the entire life cycle, although the storm undergoes less reintensification during the post-ET process, a result of reduced baroclinic conversion. These findings suggest increased potential for coastal hazards due to stronger tropical cyclone winds and heavier rainfall, leading to more severe coastal flooding and storm surge.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Atomistic origins of biomass recalcitrance in organosolv pretreatment

Separation of lignocellulosic biomass components for use in sustainable energy and biomaterials applications remains challenging, since biopolymers such as cellulose and hemicellulose carbohydrates and polyaromatic lignin are found in close proximity within the plant secondary cell wall. Organic solvents have been used to pretreat recalcitrant biomass and separate the interacting polymers, solubilizing the lignin fraction for lignin-first valorization approaches. However, no single organosolv pretreatment approach has proven superior for heterogeneous biomass samples. Here we present a complementary atomic view of interactions between biomass components using molecular simulations, specific to lignin and cellulose, resolving mechanistic hypotheses for how lignin-cellulose composition influences separation processes. Further, using lignin-cellulose binding free energy calculated using molecular simulations, we find polar protic solvents such as methanol and ethanol separate lignin from cellulose, irrespective of the charge on the lignin monomer. Aprotic organic solvents (DMSO, THF, 1,4-dioxane) separate uncharged lignin (phenols and monolignols) from cellulose, while charged lignin (cinnamates) prefer binding to cellulose.

09 BIOMASS FUELS↗
DOE OSTI2018

Structure–Property of Lithium–Sulfur Nanoparticles via Molecular Dynamics Simulation

Lithium-sulfur (Li-S) batteries offer higher energy densities than most reported lithium-ion batteries. However, our understanding of Li-S battery is still largely unknown at the level of the nanoscale. Here, the structural properties of Li-S materials were investigated via molecular dynamics (MD) simulations using the ReaxFF force field. everal Li-S nanoparticles with different Li:S composition ratios (2:1 and 2:8) and various structures are studied. Our MD simulations show that, among the four structures we constructed for Li 2 S 8 nanoparticles, the core-shell structure is the most thermodynamically stable one during the charging (delithiation) process. In contrast to bulk crystal Li 2 S, we find the presence of mixed lithium sulfide and polysulfide species are common features for these Li-S (Li 2 S, Li 2 S 8 ) nanoparticles. The complex distribution of these sulfide and polysulfide speciation are dictated by both stoichiometry and local atomic structures in the nanoparticle. Finally, these findings will provide insight into further development of functionalized lithium-sulfur cathodes.

25 ENERGY STORAGE↗
NASA NTRS1964

Thermal Insulative Elastomers for Clustered Large Liquid Propellant Rocket Engines

As thrust levels increase and as rocket engines fire for longer periods of time, the difficulties encountered in the protection of critical components from the effects of excessively high temperatures greatly increase. To protect these components a series of filled elastomeric composites have been evaluated. A brief discussion is presented of the problems of hot gas recirculation, radiation, and base plane heating with particular reference to large, clustered, liquid propellant rocket engines. The effect on components is discussed and an evaluation of a series of insulators based on filled elastomeric composites is presented. The evaluations are based on specialized thermal tests which were designed to simulate as far as possible, conditions during flight. The most promising of these elastomeric composites are compared to three alternative insulative systems, a filled, castable ceramic, a metal foil-silica fiber batting, and an asbestos-inconel wire mesh composite, in terms of weight, cost, and ease of fabrication and repair.

Peters, S. T.↗