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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation

The separation of xenon/krypton (Xe/Kr) mixtures is a challenging process. Many porous materials allow the adsorption of both Xe and Kr but only with low selectivity. Anion-pillared metal–organic frameworks (MOFs), featuring the anion groups as structural pillars, show potential in gas separations, but only a limited number of them have been synthesized. Here, we describe a collection of 936 anion-pillared MOFs based on 22 experimentally available structures. We performed density functional theory (DFT) optimization and then assigned density-derived electrostatic and chemical (DDEC) charges for each MOF to make them well suited to molecular simulations. The structural properties of the MOFs vary more strongly with the choice of the organic ligand than with other aspects like fluorine groups and metal centers. We then screened the entire collection of MOFs in the context of Xe/Kr separation at room temperature. Compared with previously reported MOFs, the interpenetrated MOF SIFSIX-6-Cd-i is predicted to perform better for Xe/Kr separations, with a good balance between working capacity (1.62 mmol/g) and separation selectivity (16.4) at 298 K and 100 kPa. Here, we also found that the heterogeneity of fluorine groups within a MOF can help to enhance Xe working capacity without reducing the Xe/Kr selectivity, suggesting that synthesis of anion-pillared MOFs with mixed fluorine groups may lead to improved Xe/Kr separation performance.

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

Magnetic shadowing of charged particles by an extended surface

The problem of particle shadowing by the lunar surface is examined. Shadow zones are obtained analytically for small-aperture detectors on an infinite flat surface and are shown to be in good agreement with those obtained by numerical trajectory tracing. The shadow zones cover about half of all possible external field orientations for a vertical detector, which may result in serious underestimations of the frequency of observation of a particular plasma region. Shadowing may cause wide variations between observed and actual pitch angle distributions even in the case of multiple- or large-aperture detectors. Since the particle flux can be considered approximately isotropic only for magnetic fields within 35 deg of the surface normal, the electron flux to the surface may be overestimated in current balance calculations ignoring the magnetic field direction. In addition, photoelectrons may be returned to the surface by the magnetic field.

Reiff, P. H.↗
NASA NTRS1985

Magnetospheric plasma modeling (0-100 keV)

Spacecraft surface charging, which is primarily a current balance phenomenon, is in general a function of the dominant currents to and from the vehicle's surface. Within the near-earth magnetosphere the dominant currents to the surface are the ambient space plasma fluxes between approximately 0 and 100 keV. A major effort to understand the near-earth environment was initiated when spacecraft charging became a major issue. The present paper has the objective to summarize the basic features of the models which have resulted from this effort. A description is given of four categories of models, based primarily on the degree of empirical and theoretical input. Types of quantitative models are discussed, taking into account definitions, statistical models, analytic models, static models, and time-dependent models. Engineering models are also considered, giving attention to baseline models and 'worst-case' models.

Garrett, H. B.↗
DOE OSTI2022

Black-to-Transmissive dual polymer complementary electrochromics with high coloration efficiency

In a complementary electrochromic device (ECD), both the anode and the cathode can synergistically change color in response to an electrical bias, allowing for a high coloration efficiency. Complementary ECD that can switch from black to transmissive state is rare, due to the difficulty of pairing two electrochromic electrodes. In this study, we report the construction of high coloration efficiency complementary ECDs by pairing polyazoisoindigo (PAI), an n-type electrochromic polymer that undergoes green-to-transmissive switching, with p-type magenta (ECP-M) and red (ECP-R) electrochromic polymers to obtain black-to-transmissive ECD. Physical modeling tool, COMSOL, is introduced for complementary color matching. Through balancing the charge densities of two electrochromic electrodes, black-to-transmissive ECDs with record-high coloration efficiencies of 688 cm 2 /C and 437 cm 2 /C have been achieved for PAI|ECP-M and PAI|ECP-R, respectively. This study provides a general protocol for the design and fabrication of complementary ECDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

A Fast All-Sky Radiation Model for Solar Applications with Narrowband Irradiances on Tilted Surfaces (FARMS-NIT): Part II. The Cloudy-Sky Model

The Fast All-sky Radiation Model for Solar applications with Narrowband Irradiances on Tilted surfaces (FARMSNIT) reported in Part I of this study is enhanced to include the requirements for cloudy-sky conditions. Surface radiances in 2002 narrow-wavelength bands from 0.28 to 4.0 μm are analytically computed by solving the radiative transfer equation for five independent photon paths accounting for clear-sky absorption, Rayleigh scattering, and cloud absorption and scattering. The Simple Model of the Atmospheric Radiative Transfer of Sunshine (SMARTS) is used to provide the optical thickness of the clear-sky atmosphere. Unlike Part I, which approximates the computation of aerosol scattering using the single-scattering phase function, the cloud transmittance and reflectance are efficiently retrieved from a comprehensive look-up table pre-computed by a 32-stream DIScrete Ordinates Radiative Transfer (DISORT) model for possible cloud conditions as well as solar and viewing geometries. A resolution analysis is performed to assess the optimal balance between the computational efficiency and accuracy in the development of the look-up table. Model simulations by DISORT and TMYSPEC are used to evaluate the performance of FARMS-NIT under cloudy-sky conditions. Compared to DISORT, FARMS-NIT yields 2–3% uncertainties on average, but it substantially reduces the computational time because of the independent computation of cloud properties and the implementation of the look-up table. In contrast to TMYSPEC, which uses successive steps to empirically compute plane-of-array (POA) irradiances and spectral irradiances, FARMS-NIT directly solves spectral radiances from the radiative transfer equation, which profoundly increases the accuracy in surface irradiances, especially over inclined photovoltaics (PV) panels.

Xie, Yu↗
DOE OSTI2022

Semiconducting Copolymers with Naphthalene Imide/Amide π-Conjugated Units: Synthesis, Crystallography, and Systematic Structure-Property-Mobility Correlations

Here, in a series of n-type semiconducting naphthalene tetracarboxydiimide (NDI)-dithiophene (T2) copolymers, structural and electronic properties trends are systematically evaluated as the number of NDI carbonyl groups is reduced from 4 in NDI to 3 in NBL (1-amino-4,5-8-naphthalene-tricarboxylic acid-1,8-lactam-4,5-imide) to 2 in NBA (naphthalene-bis(4,8-diamino-1,5-dicarboxyl)-amide). As the NDI-T2 backbone torsional angle falls the LUMO energy rises. However, the thienyl attachment regiochemistry also plays an important role in less symmetric NBL and NBA. Electron mobility is greatest for N2200 (0.17 cm 2 V –1 s –1 ) followed by PNBL-3,8-T2 and PNBA-2,6-T2 (0.11 cm 2 V –1 s –1 ), 0.02 cm 2 V –1 s –1 in PNBL-4,8-T2, and negligible in PNBA-3,7-T2. Charge transport reflects a delicate balance between electronic backbone communication (optimum for N2200 and PNBL-4,8-T2), backbone planarity (optimum for PNBA-2,6-T2 and PNBL-3,8-T2), LUMO energy (optimum for N2200), π–π stacking distance (optimum for PNBA-2,6-T2), and film crystallinity (optimum for PNBA-2,6-T2 and N2200). These results offer generalizable insight into semiconducting copolymer design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structural Properties of [N1888][TFSI] Ionic Liquid: A Small Angle Neutron Scattering and Polarizable Molecular Dynamics Study

In this study, we investigate the quaternary ammonium-based ionic liquid (QAIL), methyltrioctylammonium bis(trifluoromethylsulfonyl)imide, [N 1888 ][TFSI], utilizing small angle neutron scattering (SANS) measurements and polarizable molecular dynamics (MD) simulations to characterize the shortand long-range liquid structure. Scattering structure factors show signatures of three length scales in reciprocal space indicative of alternating polarity (k ~ 0.44 Å –1 ), charge (k ~ 0.75 Å –1 ), and neighboring or adjacent (k ~ 1.46 Å –1 ) domains. Excellent agreement between simulation and experimental scattering structure factors validates various simulation analyses that provide detailed atomistic characterization of the different length scale correlations. The first solvation shell structure is illustrated by obtaining radial, angular, dihedral, and combined distribution functions, where two dominant spatial motifs, N + ···N – and N + ···O – , compete for optimal packing around the polar head of the [N 1888 ] + cation. Intermediate and long-range structures are governed by the balance between local electroneutrality and octyl chain networking, respectively. By computing the charge-correlation structure factor, S ZZ , and the spatial extent of the octyl chain network using graph theory, the bulk-phase structure of [N 1888 ][TFSI] is characterized in terms of electrostatic screening and apolar domain formation length scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Nonequilibrium design strategies for functional colloidal assemblies

Here, we use a nonequilibrium variational principle to optimize the steady-state, shear-induced interconversion of self-assembled nanoclusters of DNA-coated colloids. Employing this principle within a stochastic optimization algorithm allows us to identify design strategies for functional materials. We find that far-from-equilibrium shear flow can significantly enhance the flux between specific colloidal states by decoupling trade-offs between stability and reactivity required by systems in equilibrium. For isolated nanoclusters, we find nonequilibrium strategies for amplifying transition rates by coupling a given reaction coordinate to the background shear flow. We also find that shear flow can be made to selectively break detailed balance and maximize probability currents by coupling orientational degrees of freedom to conformational transitions. For a microphase consisting of many nanoclusters, we study the flux of colloids hopping between clusters. We find that a shear flow can amplify the flux without a proportional compromise on the microphase structure. This approach provides a general means of uncovering design principles for nanoscale, autonomous, functional materials driven far from equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Management, Efficiency and Treatment of Silica, Chlorides, and other Pollutants (METSiCloPs) of Cooling Tower Water [Slides]

Site-wide water balance suggests that CTs across eight LANL facilities use about 58% of the total potable water bought from LAC (271 MGY). It is vital to make a conscious and calculated effort to reduce the dependence on external water supplies, and potable water.We need to strive to increase CoCs at CTs and improve water efficiency to reduce water consumption.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1975

Thermomechanical coupling in fatigue fracture of viscoelastic materials

Subcritical crack growth in a linear viscoelastic material subjected to cyclic loading is investigated starting with the thermodynamic power balance. Physically, it is supposed that the subcritical slow crack growth is due to local weakening of the material in the neighborhood of the crack tip. Under fatigue loading it is assumed that all energy dissipation goes into heat and that this heat build-up is the dominant irreversible process governing crack growth. The cycle averaged temperature distribution around the crack tip is obtained from local application of the first law of thermodynamics (i.e., conservation of energy). The analysis leads to the solution of a nonlinear integro-differential equation for crack length as a function of time which is coupled with the local energy equation. A regular perturbation technique is used to obtain an analytical solution which compares very well with experimental results.

Hufferd, W. L.↗
NASA NTRS1999

Solar Thermal Upper Stage Cryogen System Engineering Checkout Test

The Solar Thermal Upper Stage technology (STUSTD) program is a solar thermal propulsion technology program cooperatively sponsored by a Boeing led team and by NASA MSFC. A key element of its technology program is development of a liquid hydrogen (LH2) storage and supply system which employs multi-layer insulation, liquid acquisition devices, active and passive thermodynamic vent systems, and variable 40W tank heaters to reliably provide near constant pressure H2 to a solar thermal engine in the low-gravity of space operation. The LH2 storage and supply system is designed to operate as a passive, pressure fed supply system at a constant pressure of about 45 psia. During operation of the solar thermal engine over a small portion of the orbit the LH2 storage and supply system propulsively vents through the enjoy at a controlled flowrate. During the long coast portion of the orbit, the LH2 tank is locked up (unvented). Thus, all of the vented H2 flow is used in the engine for thrust and none is wastefully vented overboard. The key to managing the tank pressure and therefore the H2 flow to the engine is to manage and balance the energy flow into the LH2 tank with the MLI and tank heaters with the energy flow out of the LH2 tank through the vented H2 flow. A moderate scale (71 cu ft) LH2 storage and supply system was installed and insulated at the NASA MSFC Test Area 300. The operation of the system is described in this paper. The test program for the LH2 system consisted of two parts: 1) a series of engineering tests to characterize the performance of the various components in the system: and 2) a 30-day simulation of a complete LEO and GEO transfer mission. This paper describes the results of the engineering tests, and correlates these results with analytical models used to design future advanced Solar Orbit Transfer Vehicles.

Olsen, A. D↗
NASA NTRS1987

An approximate semi-analytical method for prediction of interlaminar shear stresses in an arbitrarily laminated thick plate

An approximate semianalytical method for determination of interlaminar shear stress distribution through the thickness of an arbitrarily laminated thick plate has been presented. The method is based on the assumptions of transverse inextensibility and layerwise constant shear angle theory (LCST) and utilizes an assumed quadratic displacement potential energy based finite element method (FEM). Centroid of the triangular surface has been proved from a rigorous mathematical point of view (Aubin-Nitsche theory), to be the point of exceptional accuracy for the interlaminar shear stresses. Numerical results indicate close agreement with the available three-dimensional elasticity theory solutions. A comparison between the present theory and that due to an assumed stress hybrid FEM suggest that the (normal) traction-free-edge condition is not satisfied in the latter approach. Furthermore, the present paper is the first to present the results for interlaminar shear stresses in a two-layer thick square plate of balanced unsymmetric angle-ply construction. A comparison with the recently proposed Equilibrium Method (EM) indicates the superiority of the present method, because the latter assures faster convergence as well as simultaneous vanishing of the transverse shear stresses on both of the exposed surfaces of the laminate. Superiority of the present method over the EM, in the case of a symmetric laminate, is limited to faster convergence alone. It has also been demonstrated that the combination of the present method and the reduced (quadratic order) numerical integration scheme yields convergence of the interlaminar shear stresses almost as rapidly as that of the nodal displacements, in the case of a thin plate.

Chaudhuri, Reaz A.↗
DOE OSTI2021

INBOUND APPOINTEE PUBLICATION Importance of Substrate-Particle Repulsion for Protein-Templated Assembly of Metal Nanoparticles

We study the protein-directed assembly of colloidal gold nanoparticles on de novo designed protein nanofiber templates. Using sequential assembly on glass substrates, we attach of positively-charged gold nanoparticles to protein nanofibers engineered to have a high density of negatively-charged surface residues. Using a combination of electron and optical microscopy, we measure the density of particle attachment and characterize binding specificity. By varying nanoparticle size and pH of the solution, we explore the importance of charge-dependent particle-fiber and particle-substrate interactions. We find an inverse correlation between particle size and attachment density to the protein nanofibers, attributed to the balance between size-dependent electrostatic particle-fiber attraction and particle-substrate repulsion. We show pH-dependent particle attachment density and binding specificity in relation to the protonation fraction of each assembly layer. Finally, we employ hyperspectral scattering microscopy to draw conclusions about particle density and interparticle spacings of optically-observable particle assemblies.

Guye, Kathryn N.↗
DOE OSTI2020

Quantitative Determination of Biomass-derived Renewable Carbon in Fuels from Coprocessing of Bio-oils in Refinery Using a Stable Carbon Isotopic Approach

Increasing renewable carbon incorporation into conventional fuels through coprocessing with vacuum gas oil (VGO, a petroleum refining feedstock) is a critical step in biofuels development, scaling-up, adoption and associated GHG reduction. Optimization of the co-processing parameters maximizes incorporation of the renewable carbon in the fuel products. Quantitative determination of the renewable carbon content in the co-processed products provides direct evaluation of the parameters. The co-processing bio-oil with VGO through hydrocracking (HC) or fluid catalytic cracking (FCC) system resulted in carbon isotopic fractionation that prevented the direct use of the isotope mixing model for quantifying the renewable carbon. Here, we report an algorithm of using a stable carbon isotope approach to quantify the renewable carbon content in co-processing biofuel products through high-precision ?13C analysis. A controlled experiment carried out by blending a fossil diesel (-29.013‰) with a bio-diesel (-30.099‰) at various blending levels up to 98.0/2.0 wt% is presented and has demonstrated the applicability of this approach. The carbon isotope fractionation factors for the bio-oil co-processing were obtained by using a 14C-derived isotope-mixing model. The ?13C method was tested by co-processing 13C-labeled bio-crude and natural woody biomass-derived fast pyrolysis (FP) and catalytic fast pyrolysis (CFP) bio-oils with VGO. The results were verified by 14C accelerator mass spectrometry (AMS) method (ASTM-D6866) and compared with the yield mass balance (YMB) method. Strong agreement between d13C and 14C AMS methods demonstrated the applicability of the ?13C method to quantify renewable carbon content in co-processing fuel products and guide the co-processing optimization

Li, Zhenghua↗
DOE OSTI2025

Effect of vector meson spin coherence on the observables for the chiral magnetic effect in heavy-ion collisions

The chiral magnetic effect (CME) in heavy-ion collisions reflects the local violation of P and CP symmetries in strong interactions and manifests as electric charge separation along the direction of the magnetic field created by the wounded nuclei. The experimental observables for the CME, such as the γ 112 correlator, the R Ψ$_2$ ⁡ (Δ⁢S) correlator, and the signed balance functions, however, are also subject to non-CME backgrounds, including those from resonance decays. A previous study showed that the CME observables are affected by the diagonal component of the spin density matrix, the ρ 00 for vector mesons. Here, in this work, we study the contributions from the other elements of the spin density matrix using a toy model and a multiphase transport model. We find that the real part of the ρ 1-1 component, Re ⁡ρ 1-1 , affects the CME observables in a manner opposite to that of the ρ 00 . All three aforementioned CME observables show a linear dependence on Re ⁡ρ 1-1 in the model calculations, supporting our analytical derivations. The rest elements of the spin density matrix do not contribute to the CME observables. The off-diagonal terms in the spin density matrix indicate spin coherence and may be nonzero in heavy-ion collisions due to local spin polarization or spin-spin correlations. Thus, Re ⁡ρ 1-1 , along with ρ 00 , could play a significant role in interpreting measurements in search of the CME.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1995

Space Life-Support Engineering Program

This report covers the seventeen months of work performed under an extended one year NASA University Grant awarded to Iowa State University to perform research on topics relating to the development of closed-loop long-term life support systems with the initial principal focus on space water management. In the first phase of the program, investigators from chemistry and chemical engineering with demonstrated expertise in systems analysis, thermodynamics, analytical chemistry and instrumentation, performed research and development in two major related areas; the development of low-cost, accurate, and durable sensors for trace chemical and biological species, and the development of unsteady-state simulation packages for use in the development and optimization of control systems for life support systems. In the second year of the program, emphasis was redirected towards concentrating on the development of dynamic simulation techniques and software and on performing a thermodynamic systems analysis, centered on availability or energy analysis, in an effort to begin optimizing the systems needed for water purification. The third year of the program, the subject of this report, was devoted to the analysis of the water balance for the interaction between humans and the life support system during space flight and exercise, to analysis of the cardiopulmonary systems of humans during space flight, and to analysis of entropy production during operation of the air recovery system during space flight.

Seagrave, Richard C.↗
NASA NTRS2023

Polar Firn Properties in Greenland and Antarctica and Related Effects on Microwave Brightness Temperatures

In studying the mass balance of polar ice sheets, fluctuations of firn density near the surface is a major uncertainty. In this paper, we explore these variations at locations in the Greenland Ice Sheet and at the Dome C location in Antarctica. Borehole in situ measurements, Snow Radar echoes, microwave brightness temperatures, and modelling results from the Community firn model (CFM) are used. It is shown that firn density profiles can be represented using 3 processes: “long” and “short” length scale density variations and “refrozen layers”. Consistency with this description is observed in the dynamic range of airborne 0.5-2 GHz brightness temperatures and Snow Radar echo peaks in measurements performed in Greenland in 2017. Based on these insights, a new analytical partially coherent model is implemented to explain the microwave brightness temperatures using the three scale description of the firn. Short and long scale firn processes are modelled as a 3D continuous random medium with finite vertical and horizontal correlation lengths as opposed to past 1D random layered medium descriptions. Refrozen layers are described as deterministic sheets with planar interfaces, with the number of refrozen layer interfaces determined by radar observations. Firn density and correlation length parameters used in forward modelling to match measured 0.5-2 GHz brightness temperatures in Greenland show consistency with similar parameters in CFM predictions. Model predictions also are in good agreement with multi-angle 1.4 GHz vertically and horizontally polarized brightness temperature measured by the SMOS satellite at DOME C, Antarctica. This work shows that co-located active and passive microwave measurements can be used to infer polar firn properties that can be compared with predictions of the CFM. In particular, 0.5-2 GHz brightness temperature measurements are shown to be sensitive to long scale firn density fluctuations with density standard deviations in the range 0.01-0.06 g/cm^3 and vertical correlation lengths of 6-20 cm.

Haokui Xu↗