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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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NASA NTRS1995

Linear and nonlinear properties of the ULF waves driven by ring-beam distribution functions

The problem of the exitation of obliquely propagating magnetosonic waves which can steepen up (also known as shocklets) is considered. Shocklets have been observed upstream of the Earth's bow shock and at comets Giacobini-Zinner and Grigg-Skjellerup. Linear theory as well as two-dimensional (2-D) hybrid (fluid electrons, particle ions) simulations are used to determine the properties of waves generated by ring-beam velocity distributions in great detail. The effects of both proton and oxygen ring-beams are considered. The study of instabilities excited by a proton ring-beam is relevant to the region upstream of the Earth's bow shock, whereas the oxygen ring-beam corresponds to cometary ions picked up by the solar wind. Linear theory has shown that for a ring-beam, four instabilities are found, one on the nonresonant mode, one on the Alfven mode, and two along the magnetosonic/whistler branch. The relative growth rate of these instabilities is a sensitive function of parameters. Although one of the magnetosonic instabilities has maximum growth along the magnetic field, the other has maximum growth in oblique directions. We have studied the competition of these instabilities in the nonlinear regime using 2-D simulations. As in the linear limit, the nonlinear results are a function of beam density and distribution function. By performing the simulations as both initial value and driven systems, we have found that the outcome of the simulations can vary, suggesting that the latter type simulations is needed to address the observations. A general conclusion of the simulation results is that field-aligned beams do not result in the formation of shocklets, whereas ring-beam distributions can.

Killen, K.↗
NASA NTRS2010

Broken Ergodicity in MHD Turbulence

Ideal magnetohydrodynamic (MHD) turbulence may be represented by finite Fourier series, where the inherent periodic box serves as a surrogate for a bounded astrophysical plasma. Independent Fourier coefficients form a canonical ensemble described by a Gaussian probability density function containing a Hermitian covariance matrix with positive eigenvalues. The eigenvalues at lowest wave number can be very small, resulting in a large-scale coherent structure: a turbulent dynamo. This is seen in computations and a theoretical explanation in terms of 'broken ergodicity' contains Taylor s theory of force-free states. An important problem for future work is the case of real, i.e., dissipative flows. In real flows, broken ergodicity and coherent structure are still expected to occur in MHD turbulence at the largest scale, as suggested by low resolution simulations. One challenge is to incorporate coherent structure at the largest scale into the theory of turbulent fluctuations at smaller scales.

Shebalin, John V.↗
NASA NTRS2023

An Ensemble Neural Network Model for Predicting Rare-Earth Oxide and Silicate Heat Capacities at High Temperature

In this work, a neural network model was developed to predict the constant pressure heat capacity for materials in the rare-earth oxide—silica material space. Several model architectures were trained and tested on heat capacity data generated from first-principles density functional theory calculations. Hyperparameter optimization was performed, and the optimal model was selected for heat capacity predictions. The optimal model architecture was found to have a root-mean-squared error of 5.12 ± 3.37 J/mol-K. The optimal model architecture was then used in a bagging ensemble model trained using the leave-one-group-out method to provide error estimates for model predictions. The out-of-bag score for the ensemble model was 0.997. The predicted heat capacities agree well with the DFT and experimental results and were computed orders of magnitude faster than DFT simulations. Machine learning shows the potential to provide a suitable surrogate model for thermochemical property predictions for candidate environmental barrier coating materials but refining of input material features and model architectures could further improve accuracy for these models.

environmental barrier coatings↗
NASA NTRS2001

Theory and Simulation of Self- and Mutual-Diffusion of Carrier Density and Temperature in Semiconductor Lasers

Carrier diffusion and thermal conduction play a fundamental role in the operation of high-power, broad-area semiconductor lasers. Restricted geometry, high pumping level and dynamic instability lead to inhomogeneous spatial distribution of plasma density, temperature, as well as light field, due to strong light-matter interaction. Thus, modeling and simulation of such optoelectronic devices rely on detailed descriptions of carrier dynamics and energy transport in the system. A self-consistent description of lasing and heating in large-aperture, inhomogeneous edge- or surface-emitting lasers (VCSELs) require coupled diffusion equations for carrier density and temperature. In this paper, we derive such equations from the Boltzmann transport equation for the carrier distributions. The derived self- and mutual-diffusion coefficients are in general nonlinear functions of carrier density and temperature including many-body interactions. We study the effects of many-body interactions on these coefficients, as well as the nonlinearity of these coefficients for large-area VCSELs. The effects of mutual diffusions on carrier and temperature distributions in gain-guided VCSELs will be also presented.

Li, Jian-Zhong↗
NASA NTRS1999

Effective Forces Between Colloidal Particles

Colloidal suspensions have proven to be excellent model systems for the study of condensed matter and its phase behavior. Many of the properties of colloidal suspensions can be investigated with a systematic variation of the characteristics of the systems and, in addition, the energy, length and time scales associated with them allow for experimental probing of otherwise inaccessible regimes. The latter property also makes colloidal systems vulnerable to external influences such as gravity. Experiments performed in micro-ravity by Chaikin and Russell have been invaluable in extracting the true behavior of the systems without an external field. Weitz and Pusey intend to use mixtures of colloidal particles with additives such as polymers to induce aggregation and form weak, tenuous, highly disordered fractal structures that would be stable in the absence of gravitational forces. When dispersed in a polarizable medium, colloidal particles can ionize, emitting counterions into the solution. The standard interaction potential in these charged colloidal suspensions was first obtained by Derjaguin, Landau, Verwey and Overbeek. The DLVO potential is obtained in the mean-field linearized Poisson-Boltzmann approximation and thus has limited applicability. For more precise calculations, we have used ab initio density functional theory. In our model, colloidal particles are charged hard spheres, the counterions are described by a continuum density field and the solvent is treated as a homogeneous medium with a specified dielectric constant. We calculate the effective forces between charged colloidal particles by integrating over the solvent and counterion degrees of freedom, taking into account the direct interactions between the particles as well as particle-counterion, counterion-counterion Coulomb, counterion entropic and correlation contributions. We obtain the effective interaction potential between charged colloidal particles in different configurations. We evaluate two- and three-body forces in the bulk as well as study the influence of soft walls. We qualitatively explain the effects of the walls on the forces and demonstrate that many-body effects are negligible in our system. With adjustments in the parameters, the DLVO pair-potential can describe the results quantitatively. Besides electrostatic interactions, entropic depletion effects that arise from (hard-core) exclusion play an important role in determining the behavior of multi-component colloidal suspensions. A standard theory for depletion forces is due to Asakura and Oosawa and is based on the ideal gas approximation. To go beyond this approximation, we have studied entropic forces in molecular dynamics simulations of systems of hard spheres (the effects of the solvent have been ignored). The effective depletion forces for these systems can be found either from equilibrium distribution functions or from direct momentum transfer calculations. Our results obtained by either method show qualitative differences from the Asakura-Oosawa forces, indicating a longer range, higher value at contact and most importantly a more complicated structure, comprising of several maxima and minima. Our calculations include the determination of effective forces between two spheres, a hard sphere and a wall, and the behavior of a hard sphere near a step-edge and a corner. We also demonstrate that such entropic forces do not necessarily satisfy pairwise additivity.

Tehver, Riina↗
NASA NTRS1983

A mathematical characterization of vegetation effect on microwave remote sensing from the Earth

In passive microwave remote sensing of the earth, a theoretical model that utilizes the radiative transfer equations was developed to account for the volume scattering effects of the vegetation canopy. Vegetation canopies such as alfalfa, sorghum, and corn are simulated by a layer of ellipsoidal scatterers and cylindrical structures. The ellipsoidal scatterers represent the leaves of vegetation and are randomly positioned and oriented. The orientation of ellipsoids is characterized by a probability density function of Eulerian angles of rotation. The cylindrical structures represent the stalks of vegetation and their radii are assumed to be much smaller than their lengths. The underlying soil is represented by a half-space medium with a homogeneous permittivity and uniform temperature profile. The radiative transfer quations are solved by a numerical method using a Gaussian quadrature formula to compute both the vertical and horizontal polarized brightness temperature as a function of observation angle. The theory was applied to the interpretation of experimental data obtained from sorghum covered fields near College Station, Texas.

Choe, Y.↗
NASA NTRS1993

Models of the Cartwheel ring galaxy: Spokes and starbursts

Recent observations of this famous ring galaxy, including optical and near-infrared CCD surface photometry, and VLA radio continuum and 21 cm line mapping (Higdon 1992b, in prep.), have inspired a renewed modeling effort. Toomre's (1978, in The Large-scale Structure of the Universe, eds. Longair and Einasto) series of restricted three-body simulations demonstrated how the multiple rings could be produced in a nearly head-on galaxy collision. New models with a halo-dominated potential based on the 21 cm rotation curve are able to reproduce such details as the spacing between rings, ring widths, offset of the nucleus, and several kinematical features, thus providing strong support for the collisional theory. The new observations have shown there are little or no old stars in Cartwheel; it may consist almost entirely of gas and stars produced as a result of compression in the ring wave. To model this process Smooth Particle Hydrodynamics (SPH) simulations of the Cartwheel disk have been performed. Fixed gravitational potentials were used to represent the Cartwheel and a roughly 30 percent mass collision partner. The interaction dynamics was treated as in the usual restricted three-body approximation, and the effects of local self-gravity between disk particles were calculated. We are particularly interested in testing the theory that enhanced star formation in waves is the result of gravitational instability in the compressed region (see e.g. Kennicutt 1989, ApJ 344, 685). The gas surface density in a number of simulations was initialized to a value slightly below the threshold for local gravitational instability throughout most of the disk. The first ring wave produces relatively modest compressions (a factor of order a few), triggering instability in a narrow range of wavelengths. Self-gravity in the disk is calculated over a comparable range of scales. Simulations were run with isothermal, adiabatic, and adiabatic with radiative cooling characterized by a relatively short timescale. The isothermal approximation is good except in the vicinity of the strong second (inner) ring, and several snapshots from one case are shown in the figure below. Flocculent spiral segments are present before the collision, and these are compressed into dense knots in the ring wave. These knots are likely to be sites of vigorous star formation. In the strong rarefaction behind the outer ring most of the knots are radially stretched and sheared, giving rise to spoke-like features. A few dense knots are evidently very tightly bound, because they retain their coherence and are stretched relatively little through the rarefaction. This is in accord with evidence for continuing star formation in some spokes (Marcum, Appleton and Higdon 1992). The number and spacing of spokes is a direct function of the scale of the gravitational instability in the disk. Thus, the gravitational instability theory, together with the hypothesis that massive stars are only formed in dense knots of gas, can account for most of the distinct morphology of the Cartwheel.

Struck-Marcell, Curtis↗
NASA NTRS2011

A Model of Reduced Kinetics for Alkane Oxidation Using Constituents and Species for N-Heptane

The reduction of elementary or skeletal oxidation kinetics to a subgroup of tractable reactions for inclusion in turbulent combustion codes has been the subject of numerous studies. The skeletal mechanism is obtained from the elementary mechanism by removing from it reactions that are considered negligible for the intent of the specific study considered. As of now, there are many chemical reduction methodologies. A methodology for deriving a reduced kinetic mechanism for alkane oxidation is described and applied to n-heptane. The model is based on partitioning the species of the skeletal kinetic mechanism into lights, defined as those having a carbon number smaller than 3, and heavies, which are the complement of the species ensemble. For modeling purposes, the heavy species are mathematically decomposed into constituents, which are similar but not identical to groups in the group additivity theory. From analysis of the LLNL (Lawrence Livermore National Laboratory) skeletal mechanism in conjunction with CHEMKIN II, it is shown that a similarity variable can be formed such that the appropriately non-dimensionalized global constituent molar density exhibits a self-similar behavior over a very wide range of equivalence ratios, initial pressures and initial temperatures that is of interest for predicting n-heptane oxidation. Furthermore, the oxygen and water molar densities are shown to display a quasi-linear behavior with respect to the similarity variable. The light species ensemble is partitioned into quasi-steady and unsteady species. The reduced model is based on concepts consistent with those of Large Eddy Simulation (LES) in which functional forms are used to replace the small scales eliminated through filtering of the governing equations; in LES, these small scales are unimportant as far as the overwhelming part of dynamic energy is concerned. Here, the scales thought unimportant for recovering the thermodynamic energy are removed. The concept is tested by using tabular information from the LLNL skeletal mechanism in conjunction with CHEMKIN II utilized as surrogate ideal functions replacing the necessary functional forms. The test reveals that the similarity concept is indeed justified and that the combustion temperature is well predicted, but that the ignition time is over-predicted, a fact traced to neglecting a detailed description of the processes leading to the heavies chemical decomposition. To palliate this deficiency, functional modeling is incorporated into this conceptual reduction in addition to the modeling the evolution of the global constituent molar density, the enthalpy evolution of the heavies, the contribution to the reaction rate of the unsteady lights from other light species and from the heavies, the molar density evolution of oxygen and water, and the mole fractions of the quasisteady light species. The model is compact in that there are only nine species-related progress variables. Results are presented showing the performance of the model for predicting the temperature and species evolution. The model reproduces the ignition time over a wide range of equivalence ratios, initial pressure, and initial temperature.

Harstad, Kenneth G.↗
NASA NTRS1999

Step Bunching: Influence of Impurities and Solution Flow

Step bunching results in striations even at relatively early stages of its development and in inclusions of mother liquor at the later stages. Therefore, eliminating step bunching is crucial for high crystal perfection. At least 5 major effects causing and influencing step bunching are known: (1) Basic morphological instability of stepped interfaces. It is caused by concentration gradient in the solution normal to the face and by the redistribution of solute tangentially to the interface which redistribution enhances occasional perturbations in step density due to various types of noise; (2) Aggravation of the above basic instability by solution flowing tangentially to the face in the same directions as the steps or stabilization of equidistant step train if these flows are antiparallel; (3) Enhanced bunching at supersaturation where step velocity v increases with relative supersaturation s much faster than linear. This v(s) dependence is believed to be associated with impurities. The impurities of which adsorption time is comparable with the time needed to deposit one lattice layer may also be responsible for bunching; (4) Very intensive solution flow stabilizes growing interface even at parallel solution and step flows; (5) Macrosteps were observed to nucleate at crystal corners and edges. Numerical simulation, assuming step-step interactions via surface diffusion also show that step bunching may be induced by random step nucleation at the facet edge and by discontinuity in the step density (a ridge) somewhere in the middle of a face. The corresponding bunching patterns produce the ones observed in experiment. The nature of step bunching generated at the corners and edges and by dislocation step sources, as well as the also relative importance and interrelations between mechanisms 1-5 is not clear, both from experimental and theoretical standpoints. Furthermore, several laws controlling the evolution of existing step bunches have been suggested, though unambiguous conclusions are still missing. Addressing these issues is the major goal of the present project. The theory addressing the above problem, experimental methods, several figures which include: (1) the spatial wave numbers at which the system is neutrally stable as a function of growth velocity for linear kinetics and supersaturation for nonlinear kinetics; (2) a schematic of the experiment of lysozyme crystal growing under conditions of natural convection; (3) fluctuations in time, t, of the normal growth rate, R(t), vicinal slope, p(t) and Fourier Spectra of R(t), discussions and conclusions are presented.

Chernov, A. A.↗
NASA NTRS1987

Voyager 2 plasma ion observations in the magnetosphere of Uranus

Positive ion measurements in the magnetosphere of Uranus have been made by the Voyager 2 plasma science experiment. The paper presents an overview of the entire data set and a detailed analysis of the observations from the inner magnetosphere which complements and extends results reported elsewhere. Densities and temperatures are obtained from an analysis which incorporates details of the instrumental response. These results are then used to calculate flux tube particle and energy content to support the hypothesis that the plasma transport is controlled by a solar wind-driven magnetospheric convection system. Variations in the flux tube content suggest both a local source of plasma, produced from the neutral hydrogen corona of Uranus, and a nonlocal source, convected inwared and heated by adiabatic compression. In each case a proton composition is inferred. Sharp boundaries in the high-energy (approximately 1 keV) plasma population are interpreted in terms of the spatial extent of the magnetospheric convection, with significant shielding of the convection electric field. The convection theory is also used in a simulation of the low-energy (approximately 10 eV) ion component using the neutral hydrogen source, resulting in distribution functions which qualitatively agree with the observations.

Selesnick, Richard S.↗
NASA NTRS1993

The Generation of Oblique Magnetosonic Waves

One of the outstanding issues regarding the excitation of magnetosonic waves has been the observational evidence that obliquely propagating waves are dominant at comets and planetary foreshocks despite the predictions of linear theory that maximum growth occurs at parallel propagation. To address this issue, we have conducted a detailed linear theory using a beam-ring distribution function. The results have shown that such distribution functions are associated with four separate instabilities. Two of these instabilities are similar to the right hand resonant ion/ion and the non-resonant instabilities which are also present in the case of a field aligned beam. The other two instabilities are associated with the presence of ring part of the distribution function. One of these instabilities excites magnetosonic waves with maximum growth in the oblique directions. The other excites Alfven waves with maximum growth in the oblique directions. The importance of the former instability is that it may explain the oblique nature of the magnetosonic waves observed at planetary foreshocks and comets. In order to understand the nonlinear properties of these various instabilities, we have also conducted 2-D hybrid (particle ions, fluid electrons) simulations. We have found that when the beam density is sufficiently large so that the non-resonant instability has the largest growth rate, these waves dominate the initial wave power in the system. At later times, however, the obliquely propagating magnetosonic waves become dominant. Another important finding was that when the two instabilities which excite magnetosonic waves have the largest growth rates, the system is dominated by the obliquely propagating magnetosonic waves. This is despite the fact that the largest growth rate for one of the instabilities occurs in the parallel direction. The exact cause of this is not currently understood and is under investigation.

Source record↗
NASA NTRS1992

PDF turbulence modeling and DNS

The problem of time discontinuity (or jump condition) in the coalescence/dispersion (C/D) mixing model is addressed in probability density function (pdf). A C/D mixing model continuous in time is introduced. With the continuous mixing model, the process of chemical reaction can be fully coupled with mixing. In the case of homogeneous turbulence decay, the new model predicts a pdf very close to a Gaussian distribution, with finite higher moments also close to that of a Gaussian distribution. Results from the continuous mixing model are compared with both experimental data and numerical results from conventional C/D models. The effect of Coriolis forces on compressible homogeneous turbulence is studied using direct numerical simulation (DNS). The numerical method used in this study is an eight order compact difference scheme. Contrary to the conclusions reached by previous DNS studies on incompressible isotropic turbulence, the present results show that the Coriolis force increases the dissipation rate of turbulent kinetic energy, and that anisotropy develops as the Coriolis force increases. The Taylor-Proudman theory does apply since the derivatives in the direction of the rotation axis vanishes rapidly. A closer analysis reveals that the dissipation rate of the incompressible component of the turbulent kinetic energy indeed decreases with a higher rotation rate, consistent with incompressible flow simulations (Bardina), while the dissipation rate of the compressible part increases; the net gain is positive. Inertial waves are observed in the simulation results.

Hsu, A. T.↗
NASA NTRS2007

Global Simulation of Electromagnetic Ion Cyclotron Waves

It is very well known that the effects of electromagnetic ion cyclotron (EMIC) waves on ring current (RC) ion and radiation belt (RB) electron dynamics strongly depend on such particle/wave characteristics as the phase-space distribution function, frequency, wave-normal angle, wave energy, and the form of wave spectral energy density. The consequence is that accurate modeling of EMIC waves and RC particles requires robust inclusion of the interdependent dynamics of wave growth/damping, wave propagation, and particles. Such a self-consistent model is being progressively developed by Khazanov et al. This model is based on a system of coupled kinetic equations for the RC and EMIC wave power spectral density along with the ray tracing equations. We will discuss the recent progress in understanding EMIC waves formation mechanisms in the inner magnetosphere. This problem remains unsettled in spite of many years of experimental and theoretical studies. Modern satellite observations by CRRES, Polar and Cluster still do not reveal the whole picture experimentally since they do not stay long enough in the generation region to give a full account of all the spatio-temporal structure of EMIC waves. The complete self-consistent theory taking into account all factors significant for EMIC waves generation remains to be developed. Several mechanisms are discussed with respect to formation of EMIC waves, among them are nonlinear modification of the ionospheric reflection by precipitating energetic protons, modulation of ion-cyclotron instability by long-period (Pc3/4) pulsations, reflection of waves from layers of heavy-ion gyroresonances, and nonlinearities of wave generation process. We show that each of these mechanisms have their attractive features and explains certain part experimental data but any of them, if taken alone, meets some difficulties when compared to observations. We conclude that development of a refined nonlinear theory and further correlated analysis of modern satellite and ground-based data is needed to solve this very intriguing problem.

Khazanov, George V.↗
NASA NTRS2007

Global Simulation of Electromagnetic Ion Cyclotron Waves

It is well known that the effects of electromagnetic ion cyclotron (EMIC) waves on ring current (RC) ion and radiation belt (RB) electron dynamics strongly depend on such particle/wave characteristics as the phase-space distribution function, frequency, wave-normal angle, wave energy, and the form of wave spectral energy density. The consequence is that accurate modeling of EMIC waves and RC particles requires robust inclusion of the interdependent dynamics of wave growth/damping, wave propagation, and particles. Such a self-consistent model is being progressively developed by Khazanov et al. [2002 - 2007]. This model is based on a system of coupled kinetic equations for the RC and EMIC wave power spectral density along with the ray tracing equations. We will discuss the recent progress in understanding EMIC waves formation mechanisms in the inner magnetosphere. This problem remains unsettled in spite of many years of experimental and theoretical studies. Modern satellite observations by CRRES, Polar and Cluster still do not reveal the whole picture experimentally since they do not stay long enough in the generation region to give a full account of all the spatio-temporal structure of EMIC waves. The complete self-consistent theory taking into account all factors significant for EMIC waves generation remains to be developed. Several mechanisms are discussed with respect to formation of EMIC waves, among them are nonlinear modification of the ionospheric reflection by precipitating energetic protons, modulation of ion-cyclotron instability by long-period (Pc3/4) pulsations, reflection of waves from layers of heavy-ion gyroresonances, and nonlinearities of wave generation process. We show that each of these mechanisms have their attractive features and explains certain part experimental data but any of them, if taken alone, meets some difficulties when compared to observations. We conclude that development of a refined nonlinear theory and further correlated analysis of modern satellite and ground-based data is needed to solve this very intriguing problem.

Khazanov, G. V.↗
NASA NTRS1993

The peculiar velocities of rich clusters in the hot and cold dark matter scenarios

We present the results of a study of the peculiar velocities of rich clusters of galaxies. The peculiar motion of rich clusters in various cosmological scenarios is of interest for a number of reasons. Observationally, one can measure the peculiar motion of clusters to greater distances than galaxies because cluster peculiar motions can be determined to greater accuracy. One can also test the slope of distance indicator relations using clusters to see if galaxy properties vary with environment. We have used N-body simulations to measure the amplitude and rms cluster peculiar velocity as a function of bias parameter in the hot and cold dark matter scenarios. In addition to measuring the mean and rms peculiar velocity of clusters in the two models, we determined whether the peculiar velocity vector of a given cluster is well aligned with the gravity vector due to all the particles in the simulation and the gravity vector due to the particles present only in the clusters. We have investigated the peculiar velocities of rich clusters of galaxies in the cold dark matter and hot dark matter galaxy formation scenarios. We have derived peculiar velocities and associated errors for the scenarios using four values of the bias parameter ranging from b = 1 to b = 2.5. The growth of the mean peculiar velocity with scale factor has been determined and compared to that predicted by linear theory. In addition, we have compared the orientation of force and velocity in these simulations to see if a program such as that proposed by Bertschinger and Dekel (1989) for elliptical galaxy peculiar motions can be applied to clusters. The method they describe enables one to recover the density field from large scale redshift distance samples. The method makes it possible to do this when only radial velocities are known by assuming that the velocity field is curl free. Our analysis suggests that this program if applied to clusters is only realizable for models with a low value of the bias parameter, i.e., models in which the peculiar velocities of clusters are large enough that the errors do not render the analysis impracticable.

Rhee, George F.↗
NASA NTRS1999

Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon

This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.

Musgrave, Charles Bruce↗
NASA NTRS1999

Diffuse Reflection of Laser Light From Clouds

Laser light reflected from an aqueous suspension of particles or "cloud" with known thickness and particle size distribution defines the "cloud radiative Green's function", G. G is sensitive to cloud thickness, allowing retrieval of that important quantity. We describe a laboratory simulation of G, useful in design of an offbeam Lidar instrument for remote sensing of cloud thickness. Clouds of polystyrene microspheres suspended in water are analogous to real clouds of water droplets suspended in air. The size distribution extends from 0.5 microns to 25 microns, roughly lognormal, similar to real clouds. Density of suspended spheres is adjusted so photon mean-free-path is about 10 cm, 1000 times smaller than in real clouds. The light source is a Nd:YAG laser at 530 nm. Detectors are flux and photon-counting PMTs, with a glass probe for precise positioning. A Labview 5 VI controls position and data acquisition, via an NI Motion Control board connected to a stepper motor driving an Edmund linear slider,and a 16-channel 16-bit NI-DAQ board. The stepper motor is accurate to 10 microns. Step size is selectable. Far from the beam, the rate of exponential increase in the beam direction scales as expected from diffusion theory, linearly with cloud thickness, and inversely as the square root of the reduced optical thickness, independent of particle size. Nearer the beam the signal increases faster than exponential and depends on particle size. Results verify 3D Monte Carlo simulations that demonstrate detectability of remotely sensed offbeam returns, without filters at night, with narrow bandpass filter in day.

Cahalan, R. F.↗
NASA NTRSDate not supplied

Ab initio ground states of strongly-correlated materials on quantum computers

The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving accurate many-body Hamiltonians including strong correlations, representing a subspace of interest of a material, using density functional theory calculations as a starting point. However, the solution of these material-specific models can scale exponentially on classical computers, constituting a challenge. Here we propose that utilizing quantum computers for obtaining the properties of downfolded Hamiltonians yields an accurate description of the ground state properties of strongly-correlated systems, while circumventing the exponential scaling problem. We benchmark the solution of Hubbard-like models obtained through downfolding by utilizing a classical tensor network implementation of variational quantum eigensolvers (VQE), and we reveal a strategy for driving the optimization through a hybrid minimization of the energy and maximization of the overlap with an approximate solution obtained through low-cost computational methods. This results in a reduction of the energy error by orders of magnitude compared to conventional VQE approaches, and allows us to reproduce long-range correlations for the first time. We demonstrate our first-principles approach for diverse strongly-correlated materials, correctly predicting the antiferromagnetic state of one-dimensional cuprate Ca 2 CuO 3 , the excitonic ground state of monolayer WTe2, and the charge-ordered state of correlated metal SrVO 3 . Our efficient computational implementation allows us to simulate large systems with up to 54 qubits and encompassing up to four correlated bands, which is indicative of the complexity that our framework can address.

Antonios M Alvertis↗