Search NASA⌕ Search

SEARCH · Search NASA

Results for “equilibrium constant”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

A central black hole in M32

Observations are presented of the stellar rotation and velocity dispersion in M32. The projected rotation curve has an unresolved cusp at the center, with an amplitude of at least 60 km/s. The stellar velocity dispersion is constant at 56 + or - 5 km/s to a radius of 20 arcsec; a central bump in the observed dispersion is an artifact due to the rotation. The form of the rotation is such that isophotes have constant angular rotation velocity. The three-dimensional rotation field is modeled and the internal mean rotation of the stars around the center of M32 must reach at least 90 km/s at a radius of 2 pc. Hydrostatic equilibrium then requires 3-10 x 10 to the 6th solar masses of dark mass within the central parsec of M32. The possibility that M32 is undergoing core collapse and that this dark mass consists of dark stellar remnants is discussed, but ultimately rejected because the time scale for core collapse of M32 should be 2000 Hubble times. A more likely explanation of this dark mass, especially because of the presence of an X-ray point source at the center of M32, is a massive black hole.

Tonry, John L.↗
NASA NTRS1985

Destabilization of yttria-stabilized zirconia induced by molten sodium vanadate-sodium sulfate melts

The extent of surface destabilization of ZrO2 - 8 wt percent Y2O3 ceramic disks was determined after exposure to molten salt mixtures of sodium sulfate containing up to 15 mole percent sodium metavanadate (NaVO3) at 1173 K. The ceramic surface was observed to transform from the cubic/tetragonal to monoclinic phase, concurrent with chemical changes in the molten salt layer in contact with the ceramic. Significant attack rates were observed in both pure sulfate and metavanadate sulfate melts. The rate of attack was found to be quite sensitive to the mole fraction of vanadate in the molten salt solution and the partial pressure of sulfur trioxide in equilibrium with the salt melt. The observed parabolic rate of attack is interpreted to be caused by a reaction controlled by diffusion in the salt that penetrates into the porous layer formed by the destabilization. The parabolic rate constant in mixed sodium metavanadate - sodium sulfate melts was found to be proportional to the SO3 partial pressure and the square of the metavanadate concentration. In-situ Raman spectroscopic measurements allowed simultaneous observations of the ceramic phases and salt chemistry during the attack process.

Nagelberg, A. S.↗
NASA NTRS2005

Surface structure of an invariant manifold of a Halo Orbit (extended abstract)

We extract the surface structure of the unstable invariant manifold tube projected into position space, of a halo orbit near L2. We do this by using transversal planes to intersect trajectories that approximate the tube. From these intersection points we construct spline-interpolated cross section curves which give a good idea of the structure of the tube. For example, we show that, for the value of (mu) we use, the tube pinches, develops a self-intersection, develops loop-inside-tube structure, pinches some more, and so on. We also construct surfaces made of quadrilaterals and triangles from these cross-sections. The transversal planes are obtained by taking planes orthogonal to a curve that follows the general shape of the tube. One such curve we use, is the unstable invariant manifold of the equilibrium point L2 itself. In another example, we take a circle that follows the tube, as the curve for finding planes transversal to the tube. Our method is complementary to the method of taking cross-sections of constant time (the isochronous method), as used by some other researchers. The isochronous method is good at revealing the temporal structure of trajectories on a tube. However, due to the unequal speeds of different trajectories, it is harder to use for long length surface extraction. In contrast, using our method, we show cross-sections of the tube through an angular extent of nearly (pi) during which the tube becomes extremely convoluted. We also show that tubes of different energies, that start out in certain ordering, do not obey the ordering after a while. Our work is motivated by applications to space mission design.

invariant manifold↗
DOE OSTI2021

Molecular Weight Dependence of Block Copolymer Micelle Fragmentation Kinetics

The effect of molecular weight (M) on the fragmentation kinetics of micelles formed by 1,2-polybutadiene-block-poly(ethylene oxide) (PB-PEO) copolymers was studied in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide. A series of six samples, with total M ranging from 10 4 to 10 5 g mol –1 and nearly constant composition (f PEO ≈ 0.4), were examined; all six formed spherical micelles with PEO coronas. Nonequilibrium PB-PEO micelles were prepared by direct dissolution, a process that systematically produces nanoparticles with mean aggregation numbers more than twice the equilibrium values. When subjected to high temperature annealing (170 °C), the average micelle radius was found to decrease substantially, as determined by temperature-jump dynamic light scattering (T-jump DLS) and time-resolved small-angle X-ray scattering (TR-SAXS). Furthermore, the characteristic fragmentation times (τ) were found to increase strongly with increasing degree of polymerization N, as τ ~ N 1.8 . This result compares favorably with the prediction of a previously untested model.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1979

Experiments on the large-scale structure of turbulence in the near-jet region

The near region of an axisymmetric, turbulent jet was investigated. Turbulence quantities, as well as mean velocities, were measured between 3 and 23 diam away from the nozzle. The mean velocity profiles were similar over most of this distance, whereas the turbulence quantities were far from equilibrium conditions. Across the jet, the rate of large-scale turbulence varied considerably; however, a Strouhal number based on local velocity, the diameter of the jet, and the frequency of the large-scale turbulent oscillation remained relatively constant. The formation of the initial instability waves and the pairing of the vortices were examined. Turbulent fluctuations were observed only downstream of the pairing process.

Badrinarayanan, M. A.↗
NASA NTRS2011

Conduit purging device and method

A device for purging gas comprises a conduit assembly defining an interior volume. The conduit assembly comprises a first conduit portion having an open first end and an open second end and a second conduit portion having an open first end and a closed second end. The open second end of the first conduit portion is disposed proximate to the open first end of the second conduit portion to define a weld region. The device further comprises a supply element supplying a gas to the interior volume at a substantially constant rate and a vent element venting the gas from the interior volume at a rate that maintains the gas in the interior volume within a pressure range suitable to hold a weld bead in the weld region in equilibrium during formation of a weld to join the first conduit portion and the second conduit portion.

Wilks, Michael T.↗
DOE OSTI2021

Computing Free Energies with Fluctuation Relations on Quantum Computers

One of the most promising applications for quantum computers is the dynamic simulation of quantum materials. Current hardware, however, sets stringent limitations on how long such simulations can run before decoherence begins to corrupt results. The Jarzynski equality, a fluctuation theorem that allows for the computation of equilibrium free energy differences from an ensemble of short, non-equilibrium dynamics simulations, can make use of such short-time simulations on quantum computers. Here, we present a quantum algorithm based on the Jarzynski equality for computing free energies of quantum materials. We demonstrate our algorithm using the transverse field Ising model on both a quantum simulator and real quantum hardware. As the free energy is a central thermodynamic property that allows one to compute virtually any equilibrium property of a physical system, the ability to perform this algorithm for larger quantum systems in the future has implications for a wide range of applications including the construction of phase diagrams, prediction of transport properties and reaction constants, and computer-aided drug design.

Bassman, Lindsay↗
DOE OSTI2022

Short- vs . long-range elastic distortion: structural dynamics of a [2 × 2] tetrairon( II ) spin crossover grid complex observed by time-resolved X-Ray crystallography

Spin crossover complexes (SCO) are among the most studied molecular switches due to their potential use in displays, sensors, actuators and memory components. A prerequisite to using these materials is the understanding of the structural changes following the spin transition at out-of-equilibrium conditions. So far, out-of-equilibrium studies in SCO solids have been focused on mononuclear complexes, though a growing number of oligonuclear SCO complexes showing cooperative effects are being reported. Here, we use time-resolved pink Laue crystallography to study the out-of-equilibrium dynamics of a [2 × 2] tetranuclear metallogrid of the form [Fe II 4 L Me 4 ](BF 4 ) 4 ·2MeCN ([L Me ] - = 4-methyl-3,5-bis{6-(2,2'-bipyridyl)}pyrazolate). The out-of-equilibrium spin state switching induced by a ps laser pulse demonstrates that the metallogrid exhibits a multi-step response similar to that reported for mononuclear complexes. Contrary to the mononuclear complexes, the metallogrid shows two types of elastic distortions at different time scales. The first is a short-range distortion that propagates over the entire Fe 4 grid complex during the ps time scale, and it is caused by the rearrangement of the coordination sphere of the photo-switching ion and the constant feedback between strongly linked metal ions. The second is a long-range distortion caused by the anisotropic expansion of the lattice during the ns time scale, observed in mononuclear materials. The structural analysis demonstrates that the long-range prevails over the short-range distortion, inducing the largest deformation of both the entire grid and the coordination sphere of each metal ion. The present study sheds light on the out-of -equilibrium dynamics of a non-cooperative oligonuclear complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Computational chemistry and aeroassisted orbital transfer vehicles

An analysis of the radiative heating phenomena encountered during a typical aeroassisted orbital transfer vehicle (AOTV) trajectory was made to determine the potential impact of computational chemistry on AOTV design technology. Both equilibrium and nonequilibrium radiation mechanisms were considered. This analysis showed that computational chemistry can be used to predict (1) radiative intensity factors and spectroscopic data; (2) the excitation rates of both atoms and molecules; (3) high-temperature reaction rate constants for metathesis and charge exchange reactions; (4) particle ionization and neutralization rates and cross sections; and (5) spectral line widths.

Cooper, D. M.↗
NASA NTRS1988

Some numerical and physical aspects of unsteady Navier-Stokes computations over airfoils using dynamic meshes

An upwind-biased implicit approximate factorization algorithm is applied to several unsteady flows on dynamic meshes. The thin-layer form of the compressible Navier-Stokes equations is used to solve both laminar and turbulent flows over airfoils pitching about the quarter chord. Numerical aspects of the solutions are investigated, including grid and time step effects. Two methods for determining fluxes - flux-vector splitting and flux-difference splitting - are compared. Flux-difference splitting predicts results more accurately than flux-vector splitting on a coarse mesh, but both methods agree on a fine mesh. Physical aspects of the computations are also examined. An equilibrium turbulent boundary layer model computes generally better unsteady results in comparison with experiment than a nonequilibrium model for the transonic case analyzed. Also, the size and location of the primary shed vortex for an airfoil pitching up at a constant rate is calculated in good agreement with experiment for two pitch rates.

Rumsey, Christopher L.↗
NASA NTRS1989

Time-dependent modeling of field-aligned current-generated ion transients in the polar wind

The time evolution of field-aligned current-generated transient features in the high-latitude ionosphere is investigated. Ionospheric return currents generate significant downward heavy ion flows in the topside ionosphere with peak values well exceeding 10 to the 8th sq cm/s. When the return current ceases, the polar ionosphere rapidly returns to its previous equilibrium state. During the recovery phase of the return current event, an upward propagating heavy ion transient is formed, which is mainly characterized by a relatively short O(+) upwelling event. On the other hand, the H(+) escape flux remains relatively constant (within 10-20 percent) during field-aligned current events. It is also found that upward currents generate a transient heavy ion outflow, which exceeds the ambient H(+) escape flux by a factor of 3 to 5, depending on the duration and strength of the field-aligned current event.

Gombosi, T. I.↗
NASA NTRS1988

Time-dependent polar wind modeling

In the presence of a strong magnetic field (such as the geomagnetic field) the plasma tends to flow along the magnetic-field lines; therefore, in most ionospheric flow calculations the use of the gyrotropic approximation is justified. Here, it is shown that the gyrotropic 20-moment approximation is equivalent to the gyrotropic 16-moment approximation. Consideration is then given to return-current-generated polar wind transients. Ionospheric return currents generate significant downward heavy ion flows in the topside ionosphere with peak values well exceeding 10 to the 8th/sq cm sec. When the return current ceases, the polar ionosphere rapidly returns to its previous equilibrium state. During the recovery phase of the return-current event, an upward-propagating heavy-ion transient is formed, which is mainly characterized by a relatively short O(+) upwelling event. The H(+) escape flux remains a relatively constant (within 10-20 percent) during field-aligned-current events.

Gombosi, T. I.↗
NASA NTRS1989

The use of atmospheric braking during Mars missions

The use of a high-lift, winged atmospheric entry-glide vehicle by an early Mars manned mission lasting 14-16 months allows the effective use of atmospheric braking to decelerate upon arrival at Mars. Following nearly-constant deceleration, the vehicle skips out of the atmosphere into a low planetary orbit. The maximum atmospheric heating rate thus generated is of the order of 100 W/sq cm at the stagnation point for a fully catalytic surface; the corresponding equilibrium wall temperature was 2150 K. The vehicle envisioned could be radiatively cooled to an entry speed of over 8 km/sec.

Tauber, M. E.↗
NASA NTRS1990

MBE growth technology for high quality strained III-V layers

The III-V films are grown on large automatically perfect terraces of III-V substrates which have a different lattice constant, with temperature and Group III and V arrival rates chosen to give a Group III element stable surface. The growth is pulsed to inhibit Group III metal accumulation of low temperature, and to permit the film to relax to equilibrium. The method of the invention: (1) minimizes starting step density on sample surface; (2) deposits InAs and GaAs using an interrupted growth mode (0.25 to 2 monolayers at a time); (3) maintains the instantaneous surface stoichiometry during growth (As-stable for GaAs, In-stable for InAs); and (4) uses time-resolved RHEED to achieve aspects (1) through (3).

Grunthaner, Frank J.↗
NASA NTRS1992

MBE growth technology for high quality strained III-V layers

III-V films are grown on large automatically perfect terraces of III-V substrates which have a different lattice constant, with temperature and Group II and V arrival rates chosen to give a Group III element stable surface. The growth is pulsed to inhibit Group III metal accumulation to low temperature, and to permit the film to relax to equilibrium. The method of the invention 1) minimizes starting step density on sample surface; 2) deposits InAs and GaAs using an interrupted growth mode (0.25 to 2 mono-layers at a time); 3) maintains the instantaneous surface stoichiometry during growth (As-stable for GaAs, In-stable for InAs); and 4) uses time-resolved RHEED to achieve aspects (1)-14 (3).

Grunthaner, Frank J.↗
NASA NTRS1956

Theoretical performance of JP-4 fuel and liquid oxygen as a rocket propellant II : equilibrium composition

Data were calculated for equivalence ratios of 1 to 3, chamber pressures of 300 and 600 pounds per square inch absolute, and pressure ratios of 1 to 1500. Parameters included are specific impulse, combustion and exit temperature, molecular weight, characteristic velocity, coefficient of thrust, ratio of nozzle-exit area to throat area, specific heat at constant pressure, isentropic exponent, viscosity, and thermal conductivity. A correlation is given which permits determination of performance for a wide range of chamber pressures.

Huff, Vearl N↗
NASA NTRS1956

Theoretical performance of JP-4 fuel with a 70-30 mixture of fluorine and oxygen as a rocket propellant : equilibrium composition

Data were calculated for equivalence ratios of 1 to 4, chamber pressures of 300 and 600 pounds per square inch absolute, and pressure ratios of 1 to 1500. Parameters included are specific impulse, combustion and exit temperatures, molecular weight, characteristic velocity, coefficient of thrust, ratio of nozzle-exit area to throat area, specific heat at constant pressure, isentropic exponent, viscosity, and thermal conductivity. A correlation is given which permits determination of performance for a wide range of chamber pressures. A method for obtaining specific impulse of JP-4 fuel with OF2 and O3-F2 mixtures is given.

Gordon, Sanford↗
DOE OSTI2026

Improved Accuracy in Semi-Experimental Structure Determination by Resolving Problems Associated with Rotation of Principal Inertial Axes of Isotopologues: Structures of 1,3-Oxazole ( c -C 3 H 3 NO)

The rotational spectrum of the normal isotopologue of 1,3-oxazole (c-C 3 H 3 NO) was observed from 43 to 750 GHz. Over 3900 transitions for the ground vibrational state are measured, assigned, and least-squares fit to sextic centrifugally distorted-rotor Hamiltonians. The measured frequencies and resulting spectroscopic constants from this extended spectral range, combined with previous measurements of the nuclear quadrupole coupling constants, will facilitate astronomical searches for oxazole across the majority of the range of modern radiotelescopes. Spectra for a set of 30 oxazole isotopologues, which include multiple isotopic substitutions of each atom, are used to determine the first semi-experimental equilibrium ($r$$^{SE}_{e}$) structure and semi-experimental substitution structure ($r$$^{SE}_{e}$), each using CCSD(T) computed values for the vibration–rotation interaction and electron-mass corrections. The large number of isotopologues, including 21 isotopologues observed for the first time, and the redundant substitutions of each atom provide sufficient spectroscopic information to determine the $r$$^{SE}_{e}$ structure with the expected high level of accuracy and precision (0.0001 or 0.0002 Å in bond distances and 0.013 to 0.025° in bond angles). In the course of this study, we analyzed a known issue for some $r$$^{SE}_{e}$ structure determinations of near-oblate asymmetric tops in which inclusion of individual isotopologues degrades the structure determination. We demonstrate that this problem primarily arises from the difference in the values of the computed vibration–rotation interaction corrections as evaluated at the computed re geometry vs the $r$$^{SE}_{e}$ geometry of the “real” molecule. Our solution to this problem substantially improves the $r$$^{SE}_{e}$ structure of oxazole and likely can be generalized to many other molecules.

Chemical structure↗