Results for “Density functional theory simulations” — Page 3

NASA NTRS1983

One-dimensional periodic flows with a shock transition - Application to the density wave theory of spiral structure

The problem of one-dimensional gas flow through a sinusoidal gravitational potential with a series of equally spaced shock fronts is considered. For time-independent and spatially periodic flows, an integral equation relates the flow velocity to the gravitational potential and source functions of energy and momentum densities. It is suggested that this problem simulates some of the dynamical effects of the azimuthal flow on a parcel of gas at a fixed radius in a galactic disk that supports a spiral density wave structure. It omits the radial motions. In this context, a typical azimuthal velocity across a spiral arm is specified and the resultant source functions are obtained. The implications of this calculation suggest heating of the gaseous disk by O and B stars behind the shock front, and subsequent interarm cooling is a plausible mechanism for maintaining the periodic cycling of the gaseous component of the galactic disk.

Bogdan, T. J.↗

NASA NTRS1981

Theory of inhomogeneous fluids

A theory of nonuniform liquids is presented which is based on the Yvon-Born-Green equation for the one-particle density and the Ornstein-Zernike equation of an inhomogeneous system. The necessary closure is effected by exploiting the solution of a modified hypernetted-chain equation and making a local approximation on the (highly universal) bridge function. The theory is successfully applied to model problems that have also been studied by direct-simulation methods. A brief generalization to quantum liquids is also given.

Nieminen, R. M.↗

NASA NTRS2010

Coherent Eigenmodes in Homogeneous MHD Turbulence

The statistical mechanics of Fourier models of ideal, homogeneous, incompressible magnetohydrodynamic (MHD) turbulence is discussed, along with their relevance for dissipative magnetofluids. Although statistical theory predicts that Fourier coefficients of fluid velocity and magnetic field are zero-mean random variables, numerical simulations clearly show that certain coefficients have a non-zero mean value that can be very large compared to the associated standard deviation, i.e., we have coherent structure. We use eigenanalysis of the modal covariance matrices in the probability density function to explain this phenomena in terms of `broken ergodicity', which is defined to occur when dynamical behavior does not match ensemble predictions on very long time-scales. We provide examples from 2-D and 3-D magnetohydrodynamic simulations of homogeneous turbulence, and show new results from long-time simulations of MHD turbulence with and without a mean magnetic field

Shebalin, John V.↗

NASA NTRS1994

Proton and helium cyclotron anisotropy instability thresholds in the magnetosheath

Both the protons and the helium ions of the terrestrial magnetosheath typically display T (sub perpendicular) greater than T (sub parallel), where perpendicular to and parallel to denote directions perpendicular and parallel to the background magnetic field. Observations of the highly compressed magnetosheath show an inverse correlation between these ion temperature anisotropies and the parallel proton beta. Computer simulations have demonstrated that these correlations are due to wave-particle scattering by electromagnetic ion cyclotron anisotropy instabilities. These correlations correspond to linear theory thresholds of the proton cyclotron and the helium cyclotron instabilities. This paper uses linear Vlasov theory and the assumption of a constant maximum growth rate to obtain closed-form expressions for these thresholds as a function of the relative helium density and the parallel proton beta in a parameter model of the magnetosheath.

Gary, S. Peter↗

NASA NTRS1998

Predictive Models for Semiconductor Device Design and Processing

The device feature size continues to be on a downward trend with a simultaneous upward trend in wafer size to 300 mm. Predictive models are needed more than ever before for this reason. At NASA Ames, a Device and Process Modeling effort has been initiated recently with a view to address these issues. Our activities cover sub-micron device physics, process and equipment modeling, computational chemistry and material science. This talk would outline these efforts and emphasize the interaction among various components. The device physics component is largely based on integrating quantum effects into device simulators. We have two parallel efforts, one based on a quantum mechanics approach and the second, a semiclassical hydrodynamics approach with quantum correction terms. Under the first approach, three different quantum simulators are being developed and compared: a nonequlibrium Green's function (NEGF) approach, Wigner function approach, and a density matrix approach. In this talk, results using various codes will be presented. Our process modeling work focuses primarily on epitaxy and etching using first-principles models coupling reactor level and wafer level features. For the latter, we are using a novel approach based on Level Set theory. Sample results from this effort will also be presented.

Meyyappan, Meyya↗

NASA NTRS1973

Monte-Carlo analysis of rarefied-gas diffusion including variance reduction using the theory of Markov random walks

Molecular diffusion through a rarefied gas is analyzed by using the theory of Markov random walks. The Markov walk is simulated on the computer by using random numbers to find the new states from the appropriate transition probabilities. As the sample molecule during its random walk passes a scoring position, which is a location at which the macroscopic diffusing flow variables such as molecular flux and molecular density are desired, an appropriate payoff is scored. The payoff is a function of the sample molecule velocity. For example, in obtaining the molecular flux across a scoring position, the random walk payoff is the net number of times the scoring position has been crossed in the positive direction. Similarly, when the molecular density is required, the payoff is the sum of the inverse velocity of the sample molecule passing the scoring position. The macroscopic diffusing flow variables are then found from the expected payoff of the random walks.

Perlmutter, M.↗

NASA NTRS1998

Pulse Shaped 8-PSK Bandwidth Efficiency and Spectral Spike Elimination

The most bandwidth-efficient communication methods are imperative to cope with the congested frequency bands. Pulse shaping methods have excellent effects on narrowing bandwidth and increasing band utilization. The position of the baseband filters for the pulse shaping is crucial. Post-modulation pulse shaping (a low pass filter is located after the modulator) can change signals from constant envelope to non-constant envelope, and non-constant envelope signals through non-linear device (a SSPA or TWT) can further spread the power spectra. Pre-modulation pulse shaping (a filter is located before the modulator) will have constant envelope. These two pulse shaping methods have different effects on narrowing the bandwidth and producing bit errors. This report studied the effect of various pre-modulation pulse shaping filters with respect to bandwidth, spectral spikes and bit error rate. A pre-modulation pulse shaped 8-ary Phase Shift Keying (8PSK) modulation was used throughout the simulations. In addition to traditional pulse shaping filters, such as Bessel, Butterworth and Square Root Raised Cosine (SRRC), other kinds of filters or pulse waveforms were also studied in the pre-modulation pulse shaping method. Simulations were conducted by using the Signal Processing Worksystem (SPW) software package on HP workstations which simulated the power spectral density of pulse shaped 8-PSK signals, end to end system performance and bit error rates (BERS) as a function of Eb/No using pulse shaping in an AWGN channel. These results are compared with the post-modulation pulse shaped 8-PSK results. The simulations indicate traditional pulse shaping filters used in pre-modulation pulse shaping may produce narrower bandwidth, but with worse BER than those in post-modulation pulse shaping. Theory and simulations show pre- modulation pulse shaping could also produce discrete line power spectra (spikes) at regular frequency intervals. These spikes may cause interference with adjacent channel and reduce power efficiency. Some particular pulses (filters), such as trapezoid and pulses with different transits (such as weighted raised cosine transit) were found to reduce bandwidth and not generate spectral spikes. Although a solid state power amplifier (SSPA) was simulated in the non-linear (saturation) region, output power spectra did not spread due to the constant envelope 8-PSK signals.

Tao, Jian-Ping↗

NASA NTRS1993

Ion mixing in the plasma sheet boundary layer by drift instabilities

The linear stability properties of collisionless drift instabilities are analyzed in a Harris equilibrium model of the plasma sheet boundary layer (PSBL). The strearmng ions with drift-type instabilities driven in the PSBL are considered. The fluid approximation leads to growth but predicts that the mode width approaches the gyroradius of the energetic ions. Thus an integral equation theory for the modes is developed taking into account that in the PSBL the curvature drift is weak compared with the grad-B drift. The exact wave particle resonance is kept in the nonlocal response functions. Plasma density, temperature, and magnetic gradient drift motions are taken into account. The drift modes produce an anomalous cross-field momentum transport mixing the PSBL ions on the time scale of tens of seconds. A nonlinear simulation is performed which shows the coalescence of the small scale, fast growing modes into large-scale vortices. The relation between these collective modes and plasma sheet transport phenomena is discussed including the comparison with the competing plasma mixing from single-particle stochasticity.

Horton, W.↗

NASA NTRS1994

The effect of wave-particle interactions on the polar winds O(+)

The escape of the polar wind plasma is an important element in the ionosphere-magnetosphere coupling. Both theory and observations indicate that the wave-particle interactions (WPI) play a significant role in the dynamics of ion outflow along open geomagnetic field lines. A Monte Carlo simulation was developed in order to include the effect of the WPI in addition to the factors that are traditionally included in the 'classical' polar wind (i.e. gravity, electrostatic field, and divergence of geomagnetic field lines). The ion distribution function (f(sub j)), as well as the profiles of its moments (density, drift velocity, temperature, etc.) were found for different levels of WPI, that is, for different values of the normalized diffusion rate in the velocity space (D(tilde) (sub j perpendicular). Although the model included O(=), H(+) and eletrons, we presented only the results related to the O(+) ion. We found that (1) both the density and drift velocity of O(+) increased with the WPI strength, and consequently, the O(+) escape flux was enhanced by a factor of up to 10(exp 5), (2) The O(+) ions could be energized up to a few electron volts; (3) for moderate and high levels of WPI D(tilde) (sub perpendicular) (O(+) greater than (tilde) 1, the distribution function f(O(+)) displayed very pronounced conic features at altitudes around 3 R(sub e). Finally, the interplay between the downward body force, the upward mirror force, and the perpendicular heating resulted in the formation of the 'pressure cooker' effect. This phenomena explained some interesting features of our solution, such as, the peak in the O(=) temperature, and the formation of 'ears' and conics for f(O(+)) around 2.5 R(sub e).

Barakat, A. R.↗

NASA NTRS1994

Recovering the real density field of galaxies from redshift space

This paper proposes a number of methods for recovering the true, real-space large-scale density distributions from redshift data sets. On the largest scales, the effects of peculiar velocities is to compress the galaxy clustering along the line of sight and consequently the density gradient in the radial direction is enhanced in comparison with the density gradient perpendicular to the line of sight. We calculate the relation between the density gradients in real and redshift space in the linear regime and show that it is a simple function of the density parameter, Omega. By considering the anisotropy of density gradients in redshift space it is possible, in principle, to obtain information about the value of Omega. Using N-body simulations we examine different methods for correcting the effects of large-scale velocities to obtain the true density distributions. We derive the peculiar velocity field from the redshift data and iterate to place each galaxy at a distance consistent with its measured redshift and its derived velocity. Linear theory, as well as second-order solutions for the peculiar velocity field are tested. The density distributions in low-density regions predicted by both linear theory and second-order theory are similar, and in good agreement with the true density field in the simulation. The use of the second-order corrections improves the prediction of the density field in high-density regions.

Gramann, Mirt↗

NASA NTRS2011

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.↗

NASA NTRS1975

On the alleged collisional origin of the Kirkwood Gaps

This paper examines two proposed mechanisms whereby asteroidal collisions and close approaches may have given rise to the Kirkwood Gaps. The first hypothesis is that asteroids in near-resonant orbits have markedly increased collision probabilities and so are preferentially destroyed, or suffer decay in population density, within the resonance zones. A simple order-of-magnitude analysis shows that this hypothesis is untenable since it leads to conclusions which are either unrealistic or not in accord with present understanding of asteroidal physics. The second hypothesis is the Brouwer-Jefferys theory that collisions would smooth an asteroidal distribution function, as a function of Jacobi constant, thus forming resonance gaps. This hypothesis is examined by direct numerical integration of 50 asteroid orbits near the 2:1 resonance, with collisions simulated by random variables. No tendency to form a gap was observed.

Heppenheimer, T. A.↗

NASA NTRS2006

The Dissipation Mechanism in Collisionless Magnetic Reconnection

The dissipation mechanism of magnetic reconnection remains a subject of intense scientific interest. On one hand, one set of recent studies have shown that particle inertia-based processes, which include thermal and bulk inertial effects, provide the reconnection electric field in the diffusion region. On the other hand, a second set of studies emphasizes the role of wave-particle interactions in providing anomalous resistivity in the diffusion region. In this presentation, we present analytical theory results, as well as PIC simulations of guide-field magnetic reconnection. We will show that the thermal electron inertia-based dissipation mechanism, expressed through nongyrotropic electron pressure tensors, remains viable in three dimensions. We will demonstrate the thermal inertia effect through studies of electron distribution functions. Furthermore, we will show that the reconnection electric field provides a transient acceleration on particles traversing the inner reconnection region. This inertial effect can be described as a diffusion-like term of the current density, which matches key features of electron distribution functions.

Hesse, Michael↗

NASA NTRS2008

The Electron Diffusion Region: Forces and Currents

The dissipation mechanism of magnetic reconnection remains a subject of intense scientific interest. On one hand, one set of recent studies have shown that particle inertia-based processes, which include thermal and bulk inertial effects, provide the reconnection electric field in the diffusion region. On the other hand, a second set of studies emphasizes the role of wave-particle interactions in providing anomalous resistivity in the diffusion region. In this presentation, we present analytical theory results, as well as PIC simulations of guide-field magnetic reconnection. We will show that the thermal electron inertia-based dissipation mechanism, expressed through nongyrotropic electron pressure tensors, remains viable in three dimensions. We will demonstrate the thermal inertia effect through studies of electron distribution functions. Furthermore, we will show that the reconnection electric field provides a transient acceleration on particles traversing the inner reconnection region. This inertia1 effect can be described as a diffusion-like term of the current density, which matches key features of electron distribution functions.

Hesse, Michael↗

NASA NTRS2009

What Turns Reconnection On and Off

The dissipation mechanism of magnetic reconnection remains a subject of intense scientific interest. On one hand, one set of recent studies have shown that particle inertia-based processes, which include thermal and bulk inertial effects, provide the reconnection electric field in the diffusion region. On the other hand, a second set of studies emphasizes the role of wave-particle interactions in providing anomalous resistivity in the diffusion region. In this presentation, we present analytical theory results, as well as PIC simulations of guide-field magnetic reconnection. We will show that the thermal electron inertia-based dissipation mechanism, expressed through nongyrotropic electron pressure tensors, remains viable in three dimensions. We will demonstrate the thermal inertia effect through studies of electron distribution functions. Furthermore, we will show that the reconnection electric field provides a transient acceleration on particles traversing the inner reconnection region. This inertial effect can be described as a diffusion-like term of the current density. which matches key features of electron distribution functions.

Hesse, Michael↗

NASA NTRS2009

The Electron Diffusion Region: Forces and Currents

The dissipation mechanism of magnetic reconnection remains a subject of intense scientific interest. On one hand, one set of recent studies have shown that particle inertia-based processes, which include thermal and bulk inertial effects, provide the reconnection electric field in the diffusion region. On the other hand, a second set of studies emphasizes the role of wave-particle interactions in providing anomalous resistivity in the diffusion region. In this presentation, we present analytical theory results, as well as PIC simulations of guide-field magnetic reconnection. We will show that the thermal electron inertia-based dissipation mechanism, expressed through nongyrotropic electron pressure tensors, remains viable in three dimensions. We will demonstrate the thermal inertia effect through studies of electron distribution functions. Furthermore, we will show that the reconnection electric field provides a transient acceleration on particles traversing the inner reconnection region. This inertial effect can be described as a diffusion-like term of the current density, which matches key features of electron distribution functions.

Hesse, Michael↗

NASA NTRS2018

A Fast Monte Carlo Method for Model-Based Prognostics Based on Stochastic Calculus

This work proposes a fast Monte Carlo method to solve differential equations utilized in model-based prognostics. The methodology is derived from the theory of stochastic calculus, and the goal of such a method is to speed up the estimation of the probability density functions describing the independent variable evolution over time. In the prognostic scenarios presented in this paper, the stochastic differential equations describe variables directly or indirectly related to the degradation of a monitored system. The method allows the estimation of the probability density functions by solving the deterministic equation and approximating the stochastic integrals using samples of the model noise. By so doing, the prognostic problem is solved without the Monte Carlo simulation based on Euler's forward method, which is typically the most time consuming task of the prediction stage. Three different prognostic scenarios are presented as proof of concept: (i) life prediction of electrolytic capacitors, (ii) remaining time to discharge of Lithium-ion batteries, and (iii) prognostic of cracked structures under fatigue loading. The paper shows how the method produces probability density functions that are statistically indistinguishable from the distributions estimated with Euler's forward Monte Carlo simulation. However, the proposed solution is orders of magnitude faster when computing the time-to-failure distribution of the monitored system. The approach may enable complex real-time prognostics and health management solutions with limited computing power.

Corbetta, M.↗

NASA NTRS2019

A Fast Monte Carlo Method for Model-Based Prognostics Based on Stochastic Calculus

This work proposes a fast Monte Carlo method to solve differential equations utilized in model-based prognostics. The methodology is derived from the theory of stochastic calculus, and the goal of such a method is to speed up the estimation of the probability density functions describing the independent variable evolution over time. In the prognostic scenarios presented in this paper, the stochastic differential equations describe variables directly or indirectly related to the degradation of a monitored system. The method allows the estimation of the probability density functions by solving the deterministic equation and approximating the stochastic integrals using samples of the model noise. By so doing, the prognostic problem is solved without the Monte Carlo simulation based on Euler's forward method, which is typically the most time consuming task of the prediction stage. Three different prognostic scenarios are presented as proof of concept: (i) life prediction of electrolytic capacitors, (ii) remaining time to discharge of Lithium-ion batteries, and (iii) prognostic of cracked structures under fatigue loading. The paper shows how the method produces probability density functions that are statistically indistinguishable from the distributions estimated with Euler's forward Monte Carlo simulation. However, the proposed solution is orders of magnitude faster when computing the time-to-failure distribution of the monitored system. The approach may enable complex real-time prognostics and health management solutions with limited computing power.

stochastic calculus↗