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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

A Coupled-Cluster Study of XON (X=H, F, Cl), and the XON (left and right arrow) XNO Transition States

The XON molecules (X=H, F, and Cl) have been studied using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T), in conjunction with a double polarized triple-zeta basis set. The equilibrium geometries, dipole moments, harmonic vibrational frequencies and infrared intensities have been predicted. The X-O bond distance is shown to be abnormally long for X=F and Cl, and this is attributed to the degree of ionic bonding and the stability of NO(+). Based on Mulliken population analyses, it is shown that there is a significant degree of X(-), ON(+) ionic bonding character for FON and ClON, whereas for HON the ionic character is reduced and best described as H(+), NO(-). The stability of the XON molecule relative to the XNO isomer is shown to increase in the order HON<FON<ClON, although even ClON is 27.0 plus or minus 1.0 kcal/mol (0 K) less stable than ClNO. The XON (left and right arrow) XNO transition states are also investigated. FON and ClON possess the lowest barrier heights to isomerization (7.2 plus or minus 1.0 kcal/mol at 0 K), but these are sufficiently large to suggest that isomerization should not be rapid at low temperatures.

Lee, Timothy↗
NASA NTRS1995

Ab Initio Studies of Fluorine and Chlorine Oxide and Nitrogen Oxide Species of Interest in Stratospheric Chemistry

The quality of fundamental vibrational frequencies determined using the CCSD(T) method (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations) is shown to be very good, usually predicting band centers to within plus or minus 8 per centimeter. This approach is applied to several molecules of interest in atmospheric chemistry, such as HNO, cis-FONO, cis-ClONO, and ClOOH. The HNO molecule displays a large and unusual anharmonicity in the H-N stretch. For the calculation of ultraviolet (UV) spectra, the linear response CCSD (LRCCSD) approach (which is equivalent to EOM-CCSD) has been shown to yield vertical excitation energies that are accurate to approximately equal to 0.1 eV for singly excited electronic states. This method together with more approximate methods is used to examine the UV spectra of several molecules important in stratospheric chemistry, including HOCl, Cl2O, ClONO2, HONO2, ClOOCl, ClOOH, and HOOH.

Lee, Timothy J.↗
NASA NTRS1997

Positive Anharmonicities: The Oxonide Anion as an Example

An accurate ab initio quartic force field for the ozonide anion has been determined at the singles and doubles coupled-cluster level of theory that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T), using the augmented valence triple-zeta correlation consistent one-particle basis set. Convergence of the harmonic frequencies with respect to the one-particle basis set has been demonstrated by computing quadratic force fields at the CCSD(T) level using augmented valence double-zeta and quadruple-zeta basis sets. Fundamental vibrational frequencies have been determined via second-order ro-vibrational perturbation theory and also using exact variational methods. Agreement is very good, and they both show that the antisymmetric O-O stretch, v 3, possesses a positive anharmonic correction (that is, the fundamental frequency is predicted to be higher in energy than the harmonic frequency). Comparison of the O_3 and O3 quartic force fields shows that the positive anharmonic correction is the result of a particularly large F3333 symmetry internal coordinate force constant. The reasonableness of this force constant has been tested by computing both F33 and F3333 at the CCSD, CCSD(T), and CASPT2 levels of theory. A discussion of known positive anharmonicities for stretching modes is presented.

Lee, Timothy J.↗
NASA NTRS2002

Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems

As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.

Dateo, Christopher E.↗
NASA NTRS2010

Global Instability on Laminar Separation Bubbles-Revisited

In the last 3 years, global linear instability of LSB has been revisited, using state-of-the-art hardware and algorithms. Eigenspectra of LSB flows have been understood and classified in branches of known and newly-discovered eigenmodes. Major achievements: World-largest numerical solutions of global eigenvalue problems are routinely performed. Key aerodynamic phenomena have been explained via critical point theory, applied to our global mode results. Theoretical foundation for control of LSB flows has been laid. Global mode of LSB at the origin of observable phenomena. U-separation on semi-infinite plate. Stall cells on (stalled) airfoil. Receptivity/Sensitivity/AFC feasible (practical?) via: Adjoint EVP solution. Direct/adjoint coupling (the Crete connection). Minor effect of compressibility on global instability in the subsonic compressible regime. Global instability analysis of LSB in realistic supersonic flows apparently quite some way down the horizon.

Theofilis, Vassilis↗
NASA NTRS2012

Accurate ab initio Quartic Force Fields of Cyclic and Bent HC2N Isomers

Highly correlated ab initio quartic force field (QFFs) are used to calculate the equilibrium structures and predict the spectroscopic parameters of three HC2N isomers. Specifically, the ground state quasilinear triplet and the lowest cyclic and bent singlet isomers are included in the present study. Extensive treatment of correlation effects were included using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T). Dunning s correlation-consistent basis sets cc-pVXZ, X=3,4,5, were used, and a three-point formula for extrapolation to the one-particle basis set limit was used. Core-correlation and scalar relativistic corrections were also included to yield highly accurate QFFs. The QFFs were used together with second-order perturbation theory (with proper treatment of Fermi resonances) and variational methods to solve the nuclear Schr dinger equation. The quasilinear nature of the triplet isomer is problematic, and it is concluded that a QFF is not adequate to describe properly all of the fundamental vibrational frequencies and spectroscopic constants (though some constants not dependent on the bending motion are well reproduced by perturbation theory). On the other hand, this procedure (a QFF together with either perturbation theory or variational methods) leads to highly accurate fundamental vibrational frequencies and spectroscopic constants for the cyclic and bent singlet isomers of HC2N. All three isomers possess significant dipole moments, 3.05D, 3.06D, and 1.71D, for the quasilinear triplet, the cyclic singlet, and the bent singlet isomers, respectively. It is concluded that the spectroscopic constants determined for the cyclic and bent singlet isomers are the most accurate available, and it is hoped that these will be useful in the interpretation of high-resolution astronomical observations or laboratory experiments.

Inostroza, Natalia↗
DOE OSTI2023

Pore connectivity influences mass transport in natural rocks: Pore structure, gas diffusion and batch sorption studies

For this work, six rocks (one granodiorite, one limestone, two chalks, one mudstone, and one dolostone) with different extents of heterogeneity at six different particle sizes (from 75 to 8000 μm) were studied to describe the effects of pore connectivity on mass transport. The methods applied were (i) porosity measurement of granular rocks, (ii) analyses of gas-phase diffusive transport in a bed of packed particles, along with a solid quartz method at these six particle sizes being developed to identify the contribution of intraparticle diffusion, and (iii) batch sorption tests of multiple ions (anions and cations) with subsequent analyses of inductively coupled plasma-mass spectrometry. Granular porosity measurement results reveal that with decreasing particle sizes, the effective porosities for the “heterogenous” group of rocks (Grimsel granodiorite and Edwards limestone) increase, whereas the porosities of another “homogeneous” group (two Israel chalk samples, Japan mudstone, and Wyoming dolostone) remain constant. Gas diffusion results show that the intraparticle gas diffusion coefficient among these two sample groups, varying in the magnitude of 10 -8 to 10 -6 m 2 /s, are not directly correlated to the porosity differences. Moreover, the batch sorption work displays a different affinity of rocks for various tracers. For Grimsel granodiorite, Japan mudstone, and Wyoming dolostone, the adsorption capacity of Sm 3+ and Eu 3+ increases as the particle size decreases. In general, this integrated research of grain size distribution, granular rock porosity, intraparticle diffusivity, and ionic sorption capacity gives insights into the pore connectivity effect on both physical and chemical transport behaviors for different lithologies and/or different particle sizes.

58 GEOSCIENCES↗
NASA NTRS1999

Investigation Into The Effects of Microsecond Power Line Transients On Line-Connected Capacitors

An investigation was conducted into the effect of power-line transients on capacitors used by NASA and installed on platform primary power inputs to avionics. The purpose was to investigate whether capacitor voltage rating needs to be derated for expected spike potentials. Concerns had been voiced in the past by NASA suppliers that MIL-STD-461 CS06-like requirements were overly harsh and led to physically large capacitors. The author had previously predicted that electrical-switching spike requirements representative of actual power-line transient potentials, durations and source impedance would require no derating. This investigation bore out that prediction. It was further determined that traditional low source impedance CS06-like transients also will not damage a capacitor, although the spikes themselves are not nearly as well filtered. This report should be used to allay fears that CS06-like requirements drive capacitor voltage derating. Only that derating required by the relatively long duration transients in power quality specification need concern the equipment designer.

Javor, Ken↗
NASA NTRS2000

Investigation into the Effects of Microsecond Power Line Transients on Line-Connected Capacitors

An investigation was conducted into the effect of power-line transients on capacitors used by NASA and installed on platform primary power inputs to avionics. The purpose was to investigate whether capacitor voltage ratings needs to be derated for expected spike potentials. Concerns had been voiced in the past by NASA suppliers that MIL-STD-461 CS06-like requirements were overly harsh and led to physically large capacitors. The author had previously predicted that electrical-switching spike requirements representative of actual power-line transient potentials, durations. and source impedance would require no derating. This investigation bore out that prediction. It was further determined that traditional low source impedance CS06-like transients also will not damage a capacitor, although the spikes themselves are not nearly as well filtered. This report should be used to allay fears that CS06-like requirements drive capacitor voltage derating. Only that derating required by the relatively long duration transients in power quality specification need concern the equipment designer.

Javor, K.↗
DOE OSTI2023

Energy Optimization of Light and Heavy-Duty Vehicle Cohorts of Mixed Connectivity, Automation and Propulsion System Capabilities via Meshed V2V-V2I and Expanded Data Sharing (Final Scientific and Technical Report)

Vehicle connectivity and automated driving technologies individually have the potential to decrease energy consumption and/or increase safety on light, medium or heavy duty vehicles to varying degrees depending on the traffic infrastructure and specific driving scenarios. Due to advances in sensing, perception and computing power, research and development emphasis in the mobility sector has shifted away from connectivity. Prior research has shown that driving automation with the absence of connectivity can in certain circumstances increase energy consumption. The effectiveness of synergizing connectivity and driving automation technologies is the focus of this work, specifically applied to vehicle cohorts of mixed composition, light and heavy duty, and powertrains ranging from all electric to conventional internal combustion engine. The project team is led by Michigan Technological University (MTU) and partnered with AVL Mobility Technologies Inc. (AVL), Borg Warner (BW), Traffic Technology Services (TTS), American Center for Mobility (ACM) and Navistar (NAV). The main thrusts for the team are to develop a micro-traffic simulation environment with specific VD&PT system attributes and CAV capabilities, 2) field a vehicle test fleet of mixed classification, propulsion and CAV capacity, 3) develop artificial intelligence (AI) and machine learning (ML) based multi-agent optimization methods for various traffic infrastructures, 4) integrate the virtual environment and the optimization methods then deploy the system as a CAV hardware in the loop (HiL) for the vehicle test fleet and 5) conduct closed track and public road testing to validate simulation and demonstrated energy and mobility improvements at multiple scales. For a cohort of mixed vehicles, the team will demonstrate a reduction of energy consumption of 10-50% at intersection, arterial roadway and limited access highway scenarios through connectivity and automation in simulation and at a closed test track. The energy reduction objectives of the project are summarized in Table 1, indicating the infrastructure and over what distances are relevant considered. Single scenario energy reductions are not relevant and thus, the research team took the approach to vary parameters associated with the infrastructure, vehicle cohort composition and dynamic behavior to generate energy consumption distributions for both unconnected and connected scenarios.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2017

OVERFLOW Contribution to HiLiftPW-3

We plan to perform the following sets of computations: For all our contributions (except where stated) Code: OVERFLOW, Turbulence model: SAnegRCQCR2000. - 1. Results will be submitted for both the full chord flap gap (Case 1a) and partially-sealed Chord Flap gap (Case 1c): 1. Grid Refinement Study; 2. Grids: structured overset grids supplied by HiLiftPW committee; 3. Connectivity: Domain Connectivity Framework, DCF. - 2. Results will be submitted for JAXA Standard Model and Nacelle/Pylon Off (Case 2a), Nacelle/Pylon On (Case 2c): 1. Alpha Study; 2. Grids: structured overset grids supplied by HiLiftPW committee; 3. Connectivity: Pegasus 5 (Peg5). - 3. A study of the effects of different connectivity paradigms: 1. DCF vs Peg5 for HLCRM cases; 2. DCF vs. C3P (NASA Ames) vs. Peg5 for JSM cases; 3. JSM grids will be the focus where we will hopefully see some type of trends with reference to wind tunnel data. - 4. Adaption cases will be attempted for (and submitted where appropriate): 1. Cases 1c,1d: HLCRM; 2. Cases 2c and 2d: JSM; 3. Grid: Near Body grids provided by committee, OffBody grids Cartesian; 4. AMR NearBody and OffBody Adaption. - 5. Case 3 Turbulence model verification study: 1. Grid: Series of 3 finest grids as defined on http://turbmodels.larc.nasa.gov/airfoilwakeverif.html; 2. Turbulence models: SAneg and SAneg— RCQCR2000. OVERFLOW 2.2 is a Reynolds-averaged Navier-Stokes (RANS) code developed by NASA...

OVERFLOW↗
DOE OSTI2025

Deer Vigilance and Movement Behavior Are Affected by Edge Density and Connectivity

ABSTRACT Animal behavior is an important component of individual, population, and community responses to anthropogenic habitat alteration. For example, antipredator behavior (e.g., vigilance) and animal movement behavior may both be important behavioral responses to the increased density of habitat edges and changes in patch connectivity that characterize highly modified habitats. Importantly, edge density and connectivity might interact, and this interaction is likely to mediate animal behavior: linear, edge‐rich landscape features often provide structural connectivity between patches, but the functional connectedness of patches for animal use could depend upon how edge density modifies animal vigilance and movement. Using remote cameras in large‐scale experimental landscapes that manipulate edge density (high‐ vs. low‐density edges) and patch connectivity (isolated or connected patches), we examined the effects of edge density and connectivity on the antipredator behavior and movement behavior of white‐tailed deer ( Odocoileus virginianus ). Deer vigilance was 1.38 times greater near high‐density edges compared to low‐density edges, regardless of whether patches were connected or isolated. Deer were also more likely to move parallel to connected high‐density edges than all other edge types, suggesting that connectivity promotes movement along high‐density edges. These results suggest that increases in edge density that accompany human fragmentation of existing habitats may give rise to large‐scale changes in the antipredator behavior of deer. These results also suggest that conservation strategies that simultaneously manipulate edge density and connectivity (i.e., habitat corridors) may have multiple effects on different aspects of deer behavior: linear habitat corridors were areas of high vigilance, but also areas where deer movement behavior implied increased movement along the habitat edge.

Bartel, Savannah L. [University of Wisconsin‐Madis↗
NASA NTRS2011

TPSAS-NF1676L-12321-DND

The operation of some networks, such as air transportation networks, can be complicated by congestion through a small subset of nodes. The congestion may be influenced by the connectivity of the network, or by the presence of constraints restricting the flow through particular nodes. This work investigates the effects of both connectivity and node flow constraints on the operation of a network. We develop the Minimax Node Load Problem (MNLP), a multicommodity flow model which minimizes the worst-case flow through any node in a given input network. The optimal solution to this problem provides us with the minimax node load, which we propose as a measure of network congestion. Keeping the number of nodes fixed, we first increase connectivity in a series of networks, and observe that topologies with more distributed connections result in a reduction in the minimax node load. However, when connectivity is increased further, the reductions diminish and are accompanied by solutions with undesirable qualities such as longer commodity paths. We then perform a second set of experiments over the same network, constraining flow through different subsets of nodes at different magnitudes of flow restriction, finding that (1) more constrained nodes lead to the largest increases in minimax node load and (2) constraints on the most connected nodes have the greatest effect on both congestion and commodity path length.

Douglas W Lee↗
NASA NTRS2011

TPSAS-NF1676L-12264-DND

The operation of some networks, such as air transportation networks, can be complicated by congestion through a small subset of nodes. The congestion may be influenced by the connectivity of the network, or by the presence of constraints restricting the flow through particular nodes. This work investigates the effects of both connectivity and node flow constraints on the operation of a network. We develop the Minimax Node Load Problem (MNLP), a multicommodity flow model which minimizes the worst-case flow through any node in a given input network. The optimal solution to this problem provides us with the minimax node load, which we propose as a measure of network congestion. Keeping the number of nodes fixed, we first increase connectivity in a series of networks, and observe that topologies with more distributed connections result in a reduction in the minimax node load. However, when connectivity is increased further, the reductions diminish and are accompanied by solutions with undesirable qualities such as longer commodity paths. We then perform a second set of experiments over the same network, constraining flow through different subsets of nodes at different magnitudes of flow restriction, finding that (1) more constrained nodes lead to the largest increases in minimax node load and (2) constraints on the most connected nodes have the greatest effect on both congestion and commodity path length.

Douglas Lee↗
DOE OSTI2021

3-D Geologic Controls of Hydrothermal Fluid Flow at Brady Geothermal Field, Nevada using PCA

In many hydrothermal systems, fracture permeability along faults provides pathways for groundwater to transport heat from depth. Faulting generates a range of deformation styles that cross-cut heterogeneous geology, resulting in complex patterns of permeability, porosity, and hydraulic conductivity. Vertical connectivity (a through going network of permeable areas that allows advection of heat from depth to the shallow subsurface) is rare and is confined to relatively small volumes that have highly variable spatial distribution. This local compartmentalization of connectivity represents a significant challenge to understanding hydrothermal circulation and for exploring, developing, and managing hydrothermal resources. Here, we present an evaluation of the geologic characteristics that control this compartmentalization in hydrothermal systems through 3-D analysis of the Brady geothermal field in western Nevada. A published 3-D geologic map of the Brady area is used as a basis to develop structural and geological variables that are hypothesized to control or effect permeability or connectivity. The 3-D distribution of these variables is compared to the distribution of productive and non-productive fluid flow intervals along production wells and non-productive wells via principal component analysis (PCA). This comparison elucidates which geologic and structural variables are most closely associated with productive fluid flow intervals. Results indicate that production intervals at Brady are located: (1) within or near to known and stress-loaded macro-scale faults, and (2) in areas of high fault and fracture density. This submission includes the published journal article detailing this work, the published 3-D geologic map of the Brady Geothermal Area used as a basis to develop structural and geological variables that are hypothesized to control or effect permeability or connectivity, 3-D well data, along which geologic data were sampled for PCA analyses, and associated metadata file. This work was done using existing R programs.

15 GEOTHERMAL ENERGY↗
NASA NTRS1983

Viscous flow behavior of four iron-containing silicates with alumina, effects of composition and oxidation condition

The viscosity of a magma is an important parameter in connection with its effect on geologic processes such as melt segregation, magma vesiculation, and crystal fractionation. Though most models of geologic processes assume relatively low values for the magma viscosity less than 10,000 poise, it would be useful to have an empirical model for estimating viscosities when the process occurs during continuous cooling to a temperature region where the viscosity is expected to be very high. The considered work has been carried out to provide the experimental measurements of viscosity at low temperatures which would be used in formulating the empirical model. Ten iron-containing silicate compositions have been investigated by Klein et al. (1981), and four of these compositions have been selected for the present study with alumina. The study involves substitutions of Al2O3 for FeOx at Na2O/Al2O3 moles greater than one. For the four iron-containing silicate glasses with alumina, the viscosity at a given temperature is found to increase with increasing (Fe + Al).

Klein, L. C.↗