Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “energy density functional”

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 253 records · Page 14

The poleward edge of the mid-latitude trough - Its formation, orientation and dynamics

Data from the Advanced Ionospheric Sounder (AIS) deployed at Halley, Antarctica (76-deg S, 27-deg W; L = 4.2) and the Dynamics Explorer-2 spacecraft (DE-2) are used to investigate several aspects of the formation processes and dynamics of the poleward edge of the midlatitude electron density trough. These include a study of the flux and energy of charged particles precipitating into the F-region as a function of Magnetic Local Time. It is found that local energetic electron precipitation is a major source of ionization of the poleward edge in the evening sector, but only after magnetic midnight transport processes become more important. Occasionally a significant increase in the flux of conjugate photoelectrons is colocated with the poleward edge of the trough in the morning sector. The combination of AIS and DE-2 data has allowed identification of significant longitudinal structure on the poleward edge of the trough that may be the result of substorm activity. It is found that the orientation of the poleward edge of the trough and the locus of the plasmapause predicted from the 'tear-drop' model vary in rather a similar manner with local time, though no close physical link between the two features is inferred from this coincidence.

Rodger, A. S.↗

Electron cyclotron thruster new modeling results preparation for initial experiments

The following topics are discussed: a whistler-based electron cyclotron resonance heating (ECRH) thruster; cross-field coupling in the helicon approximation; wave propagation; wave structure; plasma density; wave absorption; the electron distribution function; isothermal and adiabatic plasma flow; ECRH thruster modeling; a PIC code model; electron temperature; electron energy; and initial experimental tests. The discussion is presented in vugraph form.

Hooper, E. Bickford↗

On the Interaction of CO and NH3 with BH3 and BF3

BH3CO, BF3CO, BH3NH3, and BF3NH3 have been studied using density functional theory (DFT). The computed geometries are in reasonable agreement with experiment. BF3CO is found to be weakly bound. The binding energies of BH3CO, BH3NH3 , and BF3NH3 have also been computed using the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples [CCSD(T)]. These CCSD(T) calculations are performed using correlation consistent polarized-valence triple-zeta basis sets. These are expected to be the most accurate binding energies to date. The DFT binding energies are in good agreement with those obtained at the CCSD(T) level. The bonding is analyzed using the constrained space orbital variation (CSOV) technique. In addition to analyzing the bonding in BH3CO, BH3NH3, and BF3NH3, the CSOV approach is used to study why the bonding in BF3CO is so weak.

Bauschlicher, Charles W., Jr.↗

The Structure and Stability of Bn(+) Clusters

The geometries of B+n clusters for n less than 14 have been optimized using density functional theory with the B3LYP functional. The most stable structure for each cluster is planar or quasi-planar. The B3LYP fragmentation energies are calibrated using coupled cluster theory. Overall, our corrected fragmentation energies are in reasonable agreement with experiment. Our results are compared with previous theoretical results.

Ricca, Alessandra↗

Medical tomograph system using ultrasonic transmission

Ultrasonic energy transmission in rectilinear array scanning patterns of soft tissue provides projection density values of the tissue which are recorded as a function of scanning position and angular relationship, .theta., of the subject with a fixed coordinate system. A plurality of rectilinear scan arrays in the same plane for different angular relationships .theta..sub.1 . . . .theta..sub.n thus recorded are superimposed. The superimposition of intensity values thus yields a tomographic image of an internal section of the tissue in the scanning plane.

Heyser, Richard C.↗

X-Ray Imagery as the Record of All Data of Interest in Hypervelocity Impact Fragment Studies

Laboratory study of hypervelocity spacecraft fragmentation has traditionally involved the collection and analysis of fragments that were caught in deceleration material surrounding the impact. This process has typically involved the disintegration of the catchment material either through chemical dissolution, or through physical excavation to recover the fragments. Due to the scale of the three impact tests—the Satellite Orbital Debris Characterization Impact Test (SOCIT), the DebriSat satellite impact test, and the DebrisLV launch vehicle impact test—the latter two using more than 12 cubic meters of polyurethane foam to capture the fragments, hese projects have used x-ray imagery to precisely locate and thus, to more efficiently extract fragments in the soft-catch material. Three years into the DebriSat fragment extraction process, a side study was initiated to explore what additional information could be discerned from the x-rays, with significant results. This study was instrumental to a rapid replacement and retooling as the project was forced to replace the x-ray system around which the extraction process had been based. The revised process continues to map the debris for extraction. The project has, in parallel, systematically addressed the limits/tolerances of what x-rays can reveal about size, shape, density, mass, velocity, energy, and deformation/damage of the fragment during the deceleration in the catchment material while replicating the original extraction mapping function. All of these features have been optimized or have sufficient understanding to characterize the basic factors that will define a complete data set extracted solely from x-ray imagery. It is an ideal time to develop such a process, with extracted fragments providing “ground truth” against image-only data, and abundant available imagery of the same fragments under both the prior and replacement x-ray technologies, which have several fundamentally different characteristics. This paper addresses the types and quality of hypervelocity fragmentation data that can be and has been extracted from x-rays. It further addresses the question of whether and under what circumstances future hypervelocity experiments can use x-ray methods to largely—or to completely—avoid the extraction process in recording all appropriate results. Lastly, this paper addresses lessons learned and how future efforts can be further optimized.

John B. Bacon↗

Utilizing local phase transformation strengthening for nickel-based superalloys

Almost 75 years of research has been devoted to producing superalloys capable of higher operating temperatures in jet turbine engines, and there is an ongoing need to increase operating temperature further. Here, a new disk Nickel-base superalloy is designed to take advantage of strengthening atomic-scale dynamic complexions. This local phase transformation strengthening provides the alloy with a three times improvement in creep strength over similar disk superalloys and comparable strength to a single crystal blade alloy at 760 °C. Ultra-high-resolution chemical mapping reveals that the improvement in creep strength is a result of atomic-scale η (D024) and χ (D019) formation along superlattice stacking faults. To understand these results, the energy differences between the L12 and competing D024 and D019 stacking fault structures and their dependence on composition are computed by density functional theory. This study can help guide researchers to further optimize local phase transformation strengthening mechanisms for alloy development.

Timothy M. Smith↗

Inverse Compton Cooling in the Coronae of Simulated Black Hole Accretion Flows

We present a formulation for a local cooling function to be employed in the diffuse, hot corona region of 3D GRMHD simulations of accreting black holes. This new cooling function calculates the cooling rate due to inverse Compton scattering by considering the relevant microphysics in each cell in the corona and approximating the radiation energy density and Compton temperature there by integrating over the thermal seed photon flux from the disk surface. The method either assumes ion and electron tem- peratures are equal (1T), or calculates them separately (2T) using an instantaneous equilibrium approach predicated on the actual relevant rate equations (Coulomb and Compton). The method is shown to be consistent with a more detailed ray-tracing calculation where the bulk of the cooling occurs, but is substantially less costly to per- form. As an example, we apply these methods to a harm3d simulation of a 10M⊙, non-spinning black hole, accreting at nominally 1% the Eddington value. Both 1T and 2T approaches lead to increased radiative efficiency and a larger fraction of total cooling in the corona as compared to the original target-temperature cooling function used by harm3d, especially in the 1T case. Time-averaged post-processing reveals that the continuum spectral observations predicted from these simulations are qualitatively similar to actual X-ray binary data, especially so for the 1T approach which yields a harder power-law component (Γ = 2.25) compared to the 2T version (Γ = 2.53).

Brooks E. Kinch↗

Initiating Molecular Growth in the Interstellar Medium via Dimeric Complexes of Observed Ions and Molecules

A feasible initiation step for particle growth in the interstellar medium (ISM) is simulated by means of ab quantum chemistry methods. The systems studied are dimer ions formed by pairing nitrogen containing small molecules known to exist in the ISM with ions of unsaturated hydrocarbons or vice versa. Complexation energies, structures of ensuing complexes and electronic excitation spectra of the encounter complexes are estimated using various quantum chemistry methods. Moller-Plesset perturbation theory (MP2, Z-averaged perturbation theory (ZAP2), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)), and density functional theory (DFT) methods (B3LYP) were employed along with the correlation consistent cc-pVTZ and aug-cc-pVTZ basis sets. Two types of complexes are predicted. One type of complex has electrostatic binding with moderate (7-20 kcal per mol) binding energies, that are nonetheless significantly stronger than typical van der Waals interactions between molecules of this size. The other type of complex develops strong covalent bonds between the fragments. Cyclic isomers of the nitrogen containing complexes are produced very easily by ion-molecule reactions. Some of these complexes show intense ultraviolet visible spectra for electronic transitions with large oscillator strengths at the B3LYP, omegaB97, and equations of motion coupled cluster (EOM-CCSD) levels. The open shell nitrogen containing carbonaceous complexes especially exhibit a large oscillator strength electronic transition in the visible region of the electromagnetic spectrum.

Bera, Partha P.↗

The equation of state for stellar envelopes. I - An occupation probability formalism for the truncation of internal partition functions

An equation of state for material in stellar envelopes, subject to the limits of temperature less than about 10 to the 7th K and density less than about .01 g/cu cm is presented. The equation makes it possible to express free energy as the sum of several terms representing effects such as partial degeneracy of the electron, Coulomb interactions among charged particles, finite-volume, hard sphere repulsion, and van der Waals attraction. An occupation probability formalism is used to represent the effects of the plasma in establishing a finite partition function. It is shown that the use of the static screened Coulomb potential to calculate level shifts and to estimate the cutoff of the internal partition function is invalid. For most of the parameter space relevant to stellar envelopes, perturbations arising from the plasma ions are shown to be dominant in establishing the internal partition function.

Hummer, D. G.↗

Ionosphere and atmosphere of the moon in the geomagnetic tail

The paper presents calculations of the densities and energies of the various constituents of the lunar ionosphere during the time that the moon is in the geomagnetic tail; the surface concentrations of neon and argon are calculated from a theoretical model to be 3,900 and 1,700, respectively. It is found that a hydrostatic model of the ionospheric plasma is inadequate because the gravitational potential energy of the plasma is considerably smaller than its thermal energy. A hydrodynamic model, comparable to that used to describe the solar wind, is developed to obtain plasma densities and flow velocities as functions of altitude. The electromagnetic properties of the quiescent ionosphere are then investigated, and it is concluded that plasma effects on lunar induction can be neglected for quiescent conditions in the geomagnetic tail lobes.

Daily, W. D.↗

Physical conditions in the corona for a bipolar magnetic region

The S-056 X-ray data from Skylab are used to determine quantitative values for the coronal conditions characterizing a new bipolar magnetic region (BMR). In particular, the analysis includes: (1) the time variation of the total soft X-ray flux from the BMR as a function of time; (2) the temporal and spatial variation of the temperature and emission measure; (3) the variation with time of thermal energy density; (4) the (calculated) magnetic-field configuration and magnetic flux density in the corona; and (5) the temporal variation of the magnetic-field energy in the corona. Detailed comparisons are made between the configuration of X-ray features and the magnetic-field topology.

Vorpahl, J. A.↗

A lumped parameter mathematical model for simulation of subsonic wind tunnels

Equations for a lumped parameter mathematical model of a subsonic wind tunnel circuit are presented. The equation state variables are internal energy, density, and mass flow rate. The circuit model is structured to allow for integration and analysis of tunnel subsystem models which provide functions such as control of altitude pressure and temperature. Thus the model provides a useful tool for investigating the transient behavior of the tunnel and control requirements. The model was applied to the proposed NASA Lewis Altitude Wind Tunnel (AWT) circuit and included transfer function representations of the tunnel supply/exhaust air and refrigeration subsystems. Both steady state and frequency response data are presented for the circuit model indicating the type of results and accuracy that can be expected from the model. Transient data for closed loop control of the tunnel and its subsystems are also presented, demonstrating the model's use as a control analysis tool.

Krosel, S. M.↗

Negative-ion formation in the explosives RDX, PETN, and TNT using the Reversal Electron Attachment Detection (READ) technique

In the search for high sensitivity and direct atmospheric sampling of trace species, techniques have been developed such as atmospheric-sampling, glow-discharge ionization (ASGDI), corona discharge, atmospheric pressure ionization (API), electron-capture detection (ECD), and negative-ion chemical ionization (NICI) that are capable of detecting parts-per-billion to parts-per-trillion concentrations of trace species. These techniques are based on positive- or negative-ion formation via charge-transfer to the target, or electron capture under multiple-collision conditions in a Maxwellian distribution of electron energies at the source temperature. One drawback of the high-pressure, corona- or glow-discharge devices is that they are susceptible to interferences either through indistinguishable product masses, or through undesired ion-molecule reactions. The ASGDI technique is relatively immune from such interferences, since at target concentrations of less than 1 ppm the majority of negative ions arises via electron capture rather than through ion-molecule chemistry. A drawback of the conventional ECD, and possibly of the ASGDI, is that they exhibit vanishingly small densities of electrons with energies in the range 0-10 millielectron volts (meV), as can be seen from a typical Maxwellian electron energy distribution function at T = 300 K. Slowing the electrons to these subthermal (less than 10 meV) energies is crucial, since the cross section for attachment of several large classes of molecules is known to increase to values larger than 10(exp -12) sq cm at near-zero electron energies. In the limit of zero energy these cross sections are predicted to diverge as epsilon(exp -1/2), where epsilon is the electron energy. In order to provide a better 'match' between the electron energy distribution function and attachment cross section, a new concept of attachment in an electrostatic mirror was developed. In this scheme, electrons are brought to a momentary halt by reversing their direction with electrostatic fields. At this turning point the electrons have zero or near-zero energy. A beam of target molecules is introduced, and the resultant negative ions extracted. This basic idea has been recently improved to allow for better reversal geometry, higher electron currents, lower backgrounds, and increased negative-ion extraction efficiency. We present herein application of the so-called reversal electron attachment detector (READ) to the study of negative-ion formation in the explosives molecules RDX, PETN, and TNT under single-collision conditions.

Chutijian, Ara↗

Stellar Photon Archaeology with Gamma-Rays

Ongoing deep surveys of galaxy luminosity distribution functions, spectral energy distributions and backwards evolution models of star formation rates can be used to calculate the past history of intergalactic photon densities and, from them, the present and past optical depth of the Universe to gamma-rays from pair production interactions with these photons. The energy-redshift dependence of the optical depth of the Universe to gamma-rays has become known as the Fazio-Stecker relation (Fazio & Stecker 1970). Stecker, Malkan & Scully have calculated the densities of intergalactic background light (IBL) photons of energies from 0.03 eV to the Lyman limit at 13.6 eV and for 0$ < z < $6, using deep survey galaxy observations from Spitzer, Hubble and GALEX and have consequently predicted spectral absorption features for extragalactic gamma-ray sources. This procedure can also be reversed. Determining the cutoff energies of gamma-ray sources with known redshifts using the recently launched Fermi gamma-ray space telescope may enable a more precise determination of the IBL photon densities in the past, i.e., the "archaeo-IBL.", and therefore allow a better measure of the past history of the total star formation rate, including that from galaxies too faint to be observed.

Stecker, Floyd W.↗

Nonlinear stability of solar type 3 radio bursts. 1: Theory

A theory of the excitation of solar type 3 bursts is presented. Electrons initially unstable to the linear bump-in-tail instability are shown to rapidly amplify Langmuir waves to energy densities characteristic of strong turbulence. The three-dimensional equations which describe the strong coupling (wave-wave) interactions are derived. For parameters characteristic of the interplanetary medium the equations reduce to one dimension. In this case, the oscillating two stream instability (OTSI) is the dominant nonlinear instability, and is stablized through the production of nonlinear ion density fluctuations that efficiently scatter Langmuir waves out of resonance with the electron beam. An analytical model of the electron distribution function is also developed which is used to estimate the total energy losses suffered by the electron beam as it propagates from the solar corona to 1 A.U. and beyond.

Smith, R. A.↗

Nonlinear stability of solar type III radio bursts. I - Theory

A theory of the excitation of solar type III bursts is presented. Electrons initially unstable to the linear bump-in-tail instability are shown to rapidly amplify Langmuir waves to energy densities characteristic of strong turbulence. The three-dimensional equations which describe the strong coupling (wave-wave) interactions are derived. For parameters characteristic of the interplanetary medium the equations reduce to one-dimension. In that case the oscillating two-stream instability (OTSI) is the dominant nonlinear instability. OTSI is stabilized through the production of nonlinear ion density fluctuations that efficiently scatter Langmuir waves out of resonance with the electron beam. An analytical model of the electron distribution function is also developed which is used to estimate the total energy losses suffered by the electron beam as it propagates from the solar corona to 1 AU and beyond.

Smith, R. A.↗

Charge and Spin Dynamics of the Hubbard Chains

We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get good accuracy for the low energy excitations. We study the charge and spin gaps, bandwidths and weights of the spectra for various values of the on-site Coulomb interaction U and the electron filling. In the low energy part, the local correlation functions are different for the charge and spin. The bandwidths are proportional to t for the charge and J for the spin respectively.

Park, Youngho↗