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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Calculation of Radiation Protection Quantities and Analysis of Astronaut Orientation Dependence

Health risk to astronauts due to exposure to ionizing radiation is a primary concern for exploration missions and may become the limiting factor for long duration missions. Methodologies for evaluating this risk in terms of radiation protection quantities such as dose, dose equivalent, gray equivalent, and effective dose are described. Environment models (galactic cosmic ray and solar particle event), vehicle/habitat geometry models, human geometry models, and transport codes are discussed and sample calculations for possible lunar and Mars missions are used as demonstrations. The dependence of astronaut health risk, in terms of dosimetric quantities, on astronaut orientation within a habitat is also examined. Previous work using a space station type module exposed to a proton spectrum modeling the October 1989 solar particle event showed that reorienting the astronaut within the module could change the calculated dose equivalent by a factor of two or more. Here the dose equivalent to various body tissues and the whole body effective dose due to both galactic cosmic rays and a solar particle event are calculated for a male astronaut in two different orientations, vertical and horizontal, in a representative lunar habitat. These calculations also show that the dose equivalent at some body locations resulting from a solar particle event can vary by a factor of two or more, but that the dose equivalent due to galactic cosmic rays has a much smaller (<15%) dependence on astronaut orientation.

Clowdsley, Martha S.↗
NASA NTRS2010

Monte-Carlo Simulation of Radiation Track Structure and Calculation of Dose Deposition in Nanovolumes

INTRODUCTION: The radiation track structure is of crucial importance to understand radiation damage to molecules and subsequent biological effects. Of a particular importance in radiobiology is the induction of double-strand breaks (DSBs) by ionizing radiation, which are caused by clusters of lesions in DNA, and oxidative damage to cellular constituents leading to aberrant signaling cascades. DSB can be visualized within cell nuclei with gamma-H2AX experiments. MATERIAL AND METHODS: In DSB induction models, the DSB probability is usually calculated by the local dose obtained from a radial dose profile of HZE tracks. In this work, the local dose imparted by HZE ions is calculated directly from the 3D Monte-Carlo simulation code RITRACKS. A cubic volume of 5 micron edge (Figure 1) is irradiated by a (Fe26+)-56 ion of 1 GeV/amu (LET approx.150 keV/micron) and by a fluence of 450 H+ ions, 300 MeV/amu (LET approx. 0.3 keV/micron). In both cases, the dose deposited in the volume is approx.1 Gy. The dose is then calculated into each 3D pixels (voxels) of 20 nm edge and visualized in 3D. RESULTS AND DISCUSSION: The dose is deposited uniformly in the volume by the H+ ions. The voxels which receive a high dose (orange) corresponds to electron track ends. The dose is deposited differently by the 56Fe26+ ion. Very high dose (red) is deposited in voxels with direct ion traversal. Voxels with electron track ends (orange) are also found distributed around the path of the track. In both cases, the appearance of the dose distribution looks very similar to DSBs seen in gammaH2AX experiments, particularly when the visualization threshold is applied. CONCLUSION: The refinement of the dose calculation to the nanometer scale has revealed important differences in the energy deposition between high- and low-LET ions. Voxels of very high dose are only found in the path of high-LET ions. Interestingly, experiments have shown that DSB induced by high-LET radiation are more difficult to repair. Therefore, this new approach may be useful to understand the nature of DSB and oxidative damage induced by ionizing radiation.

Plante, I.↗
NASA NTRS2010

Calculation of Dose Deposition in 3D Voxels by Heavy Ions

The biological response to high-LET radiation is very different from low-LET radiation, and can be partly attributed to the energy deposition by the radiation. Several experiments, notably detection of gamma-H2AX foci by immunofluorescence, has revealed important differences in the nature and in the spatial distribution of double-strand breaks (DSB) induced by low- and high-LET radiations. Many calculations, most of which are based on amorphous track models with radial dose, have been combined with chromosome models to calculate the number and distribution of DSB within nuclei and chromosome aberrations. In this work, the Monte-Carlo track structure simulation code RITRACKS have been used to calculate directly the energy deposition in voxels (3D pixels). A cubic volume of 5 micrometers of side was irradiated by 1) 450 (1)H+ ions of 300 MeV (LET is approximately 0.3 keV/micrometer) and 2) by 1 (56)Fe26+ ion of 1 GeV/amu (LET is approximately 150 keV/micrometer). In both cases, the dose deposited in the volume is approximately 1 Gy. All energy deposition events are recorded and dose is calculated in voxels of 20 micrometers of side. The voxels are then visualized in 3D by using a color scale to represent the intensity of the dose in a voxel. This simple approach has revealed several important points which may help understand experimental observations. In both simulations, voxels which receive low dose are the most numerous, and those corresponding to electron track ends received a dose which is in the higher range. The dose voxels are distributed randomly and scattered uniformly within the volume irradiated by low-LET radiation. The distribution of the voxels shows major differences for the (56)Fe26+ ion. The track structure can still be seen, and voxels with much higher dose are found in the region corresponding to the track "core". These high-dose voxels are not found in the low-LET irradiation simulation and may be responsible for DSB that are more difficult to repair. By applying a threshold on the dose visualization, voxels corresponding to electron track ends are evidenced and the spatial distribution of voxels is very similar to the distribution of DSB observed in gamma H2AX experiments, even if no chromosomes have been included in the simulation. Furthermore, this work has shown that a significant dose is deposited in voxels corresponding to electron track ends. Since some delta-rays from iron ion can travel several millimeters, they may also be of radiobiological importance.

Plante, Ianik↗
NASA NTRS2010

On Calculating the Zero-Gravity Surface Figure of a Mirror

An analysis of the classical method of calculating the zero-gravity surface figure of a mirror from surface-figure measurements in the presence of gravity has led to improved understanding of conditions under which the calculations are valid. In this method, one measures the surface figure in two or more gravity- reversed configurations, then calculates the zero-gravity surface figure as the average of the surface figures determined from these measurements. It is now understood that gravity reversal is not, by itself, sufficient to ensure validity of the calculations: It is also necessary to reverse mounting forces, for which purpose one must ensure that mountingfixture/ mirror contacts are located either at the same places or else sufficiently close to the same places in both gravity-reversed configurations. It is usually not practical to locate the contacts at the same places, raising the question of how close is sufficiently close. The criterion for sufficient closeness is embodied in the St. Venant principle, which, in the present context, translates to a requirement that the distance between corresponding gravity-reversed mounting positions be small in comparison to their distances to the optical surface of the mirror. The necessity of reversing mount forces is apparent in the behavior of the equations familiar from finite element analysis (FEA) that govern deformation of the mirror.

Bloemhof, Eric E.↗
NASA NTRS2010

Uncertainties Associated with Theoretically Calculated N2-Broadened Half-Widths of H2O Lines

With different choices of the cut-offs used in theoretical calculations, we have carried out extensive numerical calculations of the N2-broadend Lorentzian half-widths of the H2O lines using the modified Robert-Bonamy formalism. Based on these results, we are able to thoroughly check for convergence. We find that, with the low-order cut-offs commonly used in the literature, one is able to obtain converged values only for lines with large half-widths. Conversely, for lines with small half-widths, much higher cut-offs are necessary to guarantee convergence. We also analyse the uncertainties associated with calculated half-widths, and these are correlated as above. In general, the smaller the half-widths, the poorer the convergence and the larger the uncertainty associated with them. For convenience, one can divide all H2O lines into three categories, large, intermediate, and small, according to their half-width values. One can use this division to judge whether the calculated half-widths are converged or not, based on the cut-offs used, and also to estimate how large their uncertainties are. We conclude that with the current Robert- Bonamy formalism, for lines in category lone can achieve the accuracy requirement set by HITRAN, whereas for lines in category 3, it 'is impossible to meet this goal.

Ma, Q.↗
NASA NTRS2012

Calculating the Lightning Protection System Downconductors' Grounding Resistance at Launch Complex 39B, Kennedy Space Center

A new Lightning Protection System (LPS) was designed and built at Launch Complex 39B (LC39B), at the Kennedy Space Center (KSC), Florida, which consists of a catenary wire system (at a height of about 181 meters above ground level) supported by three insulators installed atop three towers in a triangular configuration. Nine downconductors (each about 250 meters long) are connected to the catenary wire system. Each downconductor is connected to a 7.62-meter-radius circular counterpoise conductor with six equally spaced, 6-meter-long vertical grounding rods. Grounding requirements at LC39B call for all underground and aboveground metallic piping, enclosures, raceways, and cable trays, within 7.62 meters of the counterpoise, to be bonded to the counterpoise, which results in a complex interconnected grounding system, given the many metallic piping, raceways, and cable trays that run in multiple directions around LC39B. The complexity of this grounding system makes the fall-of-potential method, which uses multiple metallic rods or stakes, unsuitable for measuring the grounding impedances of the downconductors. To calculate the grounding impedance of the downconductors, an Earth Ground Clamp (EGC) (a stakeless device for measuring grounding impedance) and an Alternative Transient Program (ATP) model of the LPS are used. The EGC is used to measure the loop impedance plus the grounding impedance of each downconductor, and the ATP model is used to calculate the loop impedance of each downconductor circuit. The grounding resistance of the downconductors is then calculated by subtracting the ATP calculated loop impedances from the EGC measurements.

Mata, Carlos T.↗
NASA NTRS2012

Calculation of Sensitivity Derivatives in an MDAO Framework

During gradient-based optimization of a system, it is necessary to generate the derivatives of each objective and constraint with respect to each design parameter. If the system is multidisciplinary, it may consist of a set of smaller "components" with some arbitrary data interconnection and process work ow. Analytical derivatives in these components can be used to improve the speed and accuracy of the derivative calculation over a purely numerical calculation; however, a multidisciplinary system may include both components for which derivatives are available and components for which they are not. Three methods to calculate the sensitivity of a mixed multidisciplinary system are presented: the finite difference method, where the derivatives are calculated numerically; the chain rule method, where the derivatives are successively cascaded along the system's network graph; and the analytic method, where the derivatives come from the solution of a linear system of equations. Some improvements to these methods, to accommodate mixed multidisciplinary systems, are also presented; in particular, a new method is introduced to allow existing derivatives to be used inside of finite difference. All three methods are implemented and demonstrated in the open-source MDAO framework OpenMDAO. It was found that there are advantages to each of them depending on the system being solved.

Moore, Kenneth T.↗
NASA NTRS2012

Non-Equilibrium Properties from Equilibrium Free Energy Calculations

Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.

Pohorille, Andrew↗
NASA NTRS2013

Gaseous Nitrogen Orifice Mass Flow Calculator

The Gaseous Nitrogen (GN2) Orifice Mass Flow Calculator was used to determine Space Shuttle Orbiter Water Spray Boiler (WSB) GN2 high-pressure tank source depletion rates for various leak scenarios, and the ability of the GN2 consumables to support cooling of Auxiliary Power Unit (APU) lubrication during entry. The data was used to support flight rationale concerning loss of an orbiter APU/hydraulic system and mission work-arounds. The GN2 mass flow-rate calculator standardizes a method for rapid assessment of GN2 mass flow through various orifice sizes for various discharge coefficients, delta pressures, and temperatures. The calculator utilizes a 0.9-lb (0.4 kg) GN2 source regulated to 40 psia (.276 kPa). These parameters correspond to the Space Shuttle WSB GN2 Source and Water Tank Bellows, but can be changed in the spreadsheet to accommodate any system parameters. The calculator can be used to analyze a leak source, leak rate, gas consumables depletion time, and puncture diameter that simulates the measured GN2 system pressure drop.

Ritrivi, Charles↗
NASA NTRS2012

Comparison of Trajectory Models in Calculations of N2-broadened Half-widths and N2-induced Line Shifts for the Rotational Band of H2O-16 and Comparison with Measurements

In this work, Complex Robert-Bonamy calculations of half-widths and line shifts were done for N2-broadening of water for 1639 transitions in the rotational band using two models for the trajectories. The first is a model correct to second order in time, the Robert-Bonamy parabolic approximation. The second is the solution of Hamilton's equations. Both models use the isotropic part of the atom-atom potential to determine the trajectories. The present calculations used an intermolecular potential expanded to 20th order to assure the convergence of the half-widths and line shifts. The aim of the study is to assess if the difference in the half-widths and line shifts determined from the two trajectory models is greater than the accuracy requirements of the spectroscopic and remote sensing communities. The results of the calculations are compared with measurements of the half-widths and line shifts. It is shown that the effects of the trajectory model greatly exceed the needs of current remote sensing measurements and that line shape parameters calculated using trajectories determined by solving Hamilton's equations agree better with measurement.

Lamouroux, J.↗
NASA NTRS2014

Combined Uncertainty and A-Posteriori Error Bound Estimates for General CFD Calculations: Theory and Software Implementation

This workshop presentation discusses the design and implementation of numerical methods for the quantification of statistical uncertainty, including a-posteriori error bounds, for output quantities computed using CFD methods. Hydrodynamic realizations often contain numerical error arising from finite-dimensional approximation (e.g. numerical methods using grids, basis functions, particles) and statistical uncertainty arising from incomplete information and/or statistical characterization of model parameters and random fields. The first task at hand is to derive formal error bounds for statistics given realizations containing finite-dimensional numerical error [1]. The error in computed output statistics contains contributions from both realization error and the error resulting from the calculation of statistics integrals using a numerical method. A second task is to devise computable a-posteriori error bounds by numerically approximating all terms arising in the error bound estimates. For the same reason that CFD calculations including error bounds but omitting uncertainty modeling are only of limited value, CFD calculations including uncertainty modeling but omitting error bounds are only of limited value. To gain maximum value from CFD calculations, a general software package for uncertainty quantification with quantified error bounds has been developed at NASA. The package provides implementations for a suite of numerical methods used in uncertainty quantification: Dense tensorization basis methods [3] and a subscale recovery variant [1] for non-smooth data, Sparse tensorization methods[2] utilizing node-nested hierarchies, Sampling methods[4] for high-dimensional random variable spaces.

CFD↗
NASA NTRS2016

Contact and Bending Durability Calculation for Spiral-Bevel Gears

The objective of this project is to extend the capabilities of the gear contact analysis solver Calyx, and associated packages Transmission3D, HypoidFaceMilled, HypoidFaceHobbed. A calculation process for the surface durability was implemented using the Dowson-Higginson correlation for fluid film thickness. Comparisons to failure data from NASA's Spiral Bevel Gear Fatigue rig were carried out. A bending fatigue calculation has been implemented that allows the use of the stress-life calculation at each individual fillet point. The gears in the NASA test rig did not exhibit any bending fatigue failure, so the bending fatigue calculations are presented in this report by using significantly lowered strength numbers.

life↗
NASA NTRS2016

The Effects of Consistent Chemical Kinetics Calculations on the Pressure-Temperature Profiles and Emission Spectra of Hot Jupiters

In this work we investigate the impact of calculating non-equilibrium chemical abundances consistently with the temperature structure for the atmospheres of highly-irradiated, close-in gas giant exoplanets. Chemical kinetics models have been widely used in the literature to investigate the chemical compositions of hot Jupiter atmospheres which are expected to be driven away from chemical equilibrium via processes such as vertical mixing and photochemistry. All of these models have so far used pressure-temperature (P-T) profiles as fixed model input. This results in a decoupling of the chemistry from the radiative and thermal properties of the atmosphere, despite the fact that in nature they are intricately linked. We use a one-dimensional radiative-convective equilibrium model, ATMO, which includes a sophisticated chemistry scheme to calculate P-T profiles which are fully consistent with non-equilibrium chemical abundances, including vertical mixing and photochemistry. Our primary conclusion is that, in cases of strong chemical disequilibrium, consistent calculations can lead to differences in the P-T profile of up to 100 K compared to the P-T profile derived assuming chemical equilibrium. This temperature change can, in turn, have important consequences for the chemical abundances themselves as well as for the simulated emission spectra. In particular, we find that performing the chemical kinetics calculation consistently can reduce the overall impact of non-equilibrium chemistry on the observable emission spectrum of hot Jupiters. Simulated observations derived from non-consistent models could thus yield the wrong interpretation. We show that this behaviour is due to the non-consistent models violating the energy budget balance of the atmosphere.

planets and satellites↗
NASA NTRS2017

Experimental Verification of Buffet Calculation Procedure Using Unsteady Pressure-Sensitive Paint

Typically, a limited number of dynamic pressure sensors is employed to determine the unsteady aerodynamic forces on large, slender aerospace structures. This paper describes a robust calculation procedure based on frequency-specific correlation lengths and validation from an experiment conducted on a flat panel coated with fast response pressure-sensitive paint. The first part of the paper describes the procedure used to analyze the pressure sensitive paint images and a calibration method using dynamic pressure transducers. Excellent comparison in spectra, coherence, and phase, measured via pressure-sensitive paint and dynamic pressure sensors, validates the pressure-sensitive paint data. The second part of the paper describes the buffet validation process, the first step of which was to use pressure histories from all pixels to determine the true force fluctuations. In the next step, only a selected number of pixels was chosen as virtual sensors, and a correlation-length-based buffet calculation procedure was applied to determine modeled force fluctuations. By progressively decreasing the number of virtual sensors, it was observed that the present calculation procedure was able to make a close estimate of the true unsteady forces only from eight sensors. It is believed that the present work provides the first validation of a buffet calculation procedure.

Buffet↗
NASA NTRS2019

Structure Deformation Calculation Program Based on Displacement Theory for Shape Predictions

Separated programs were written in C/C++ to validate the Displacement Transfer Functions. The Structure Deformation Calculation Program was written to combine all of the programs to calculate deformed shapes of a structure using surface strain data and structural geometrical parameters. Users do not need to know the material properties, nor the complex internal structures geometry because the Displacement Theory is purely geometrical in nature. Users only need to know the structure types as defined in this report and information such as the structure length, depth factors, number of strain sensors, and the surface strains measured at the strain-sensing stations installed on the structures. Depending on the structure type, an applicable Displacement Transfer Function will be used. This program requires two input files created by users; the recorded strain data file in comma-separated values format and the structure geometry data file in text format. The program will output the out-of-plane deflections, slopes, cross-sectional twist angles, and depth factors if applicable. All output files are created in comma-separated values format. A section in this report describes step-by-step procedures on how to use the Structure Deformation Calculation Program for structure deformed shape calculations.

Displacement theory↗
NASA NTRSDate not supplied

Calculating Mode Mixity in Interlaminar Fracture of Composite Laminates

To accurately predict delamination under mixed-mode loading, cohesive elements must partition the energies dissipated in Mode I and Mode II correctly. The ability of cohesive models to predict mode mixity was evaluated by performing analyses of the single leg bending (SLB) test, which exhibits a variable mode mixity with crack length. Accordingly, two numerical integration methods were developed to compute the energy partitioning: (i) a local calculation of the accumulated work of tractions at each point along the crack path, and (ii) a global J-integral “snapshot” calculation along a contour around the process zone. In the case of a composite laminate with properties characterized by short fracture process zone (FPZ), the results of these two methods correlate well with each other and with a linear elastic fracture mechanics solution. However, FPZscan be long due to fiber bridging or due to the intrinsic toughness of the material. Then, the results of mode-mixity calculations obtained with various methods vary widely from each other. It is argued that the global J-integral calculation is the most accurate interpretation of the energy release rate and mode mixity for either short or long process zones. This solution will provide a more accurate characterization of resistance curves and mode mixity in experimental results, and it will also guide the development of more accurate mixed-mode cohesive laws for tougher materials characterized by strong R-curve responses, such as thermo-plastic composites.

cohesive zone analysis↗
DOE OSTI2025

Energy Transfer Mechanisms in Large Low-Bandgap Polymers from Time-Resolved Experiments and Nonadiabatic Molecular Dynamics Calculations

Conjugated polymers offer unprecedented chemical tunability for modulating energy transfer in a multitude of infrared light applications. In this work, we use a combination of time-resolved spectroscopic experiments and nonadiabatic molecular dynamics calculations to probe the photochemistry and nonradiative transitions in a recently synthesized narrow bandgap donor–acceptor conjugated polymer based on alternating cyclopentadithiophene and electronegative benzothiadiazole heterocycles. Using large-scale semi-empirical nonadiabatic molecular dynamics, which can treat a large 260-atom hexamer, we calculate an S 5 → S 1 lifetime of 34.75 fs, which is consistent with our time-resolved spectroscopic data. Our simulations suggest that vibronic motions of the central carbons in the cyclopentadithiophene functional groups are predominantly involved in the nonradiative transitions, and the excitation becomes more localized on a monomer fragment over time. The combined use of time-resolved experiments and nonadiabatic molecular dynamics calculations in this work provides mechanistic insight into chemical functionalities that can be tuned to enhance energy transfer in other prospective low-bandgap polymer materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species

Coupled cluster singles and doubles with perturbative triples [CCSD(T)] and single determinant fixed-node diffusion Monte Carlo (SD-DMC) have emerged as two of the most useful methods for providing benchmark reaction and interaction energies of chemical systems without strong static correlation. The errors in DMC energies are dominated by an inexact description of the nodal surfaces for electron exchange. One of the main approaches to addressing the fixed-node error is to use multideterminant (MD) trial wave functions. We consider here the energy differences between pairs of related molecules with aromatic and quinoidal structures as well as between quinoidal isomers. Quinoidal systems tend to have some diradical character, leading one to anticipate that SD-DMC calculations may face challenges in accurately describing their energetics. The MD trial wave functions were generated from the complete active space calculations. A comparison is made with the predictions of well-converged CCSD(T) calculations.

basis sets↗