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All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Computational technique for compressible vortex flows using the integral equation solution

The steady full-potential equation is written in the form of Poisson's equation, and the solution for the velocity field is expressed in terms of an integral equation. The integral solution consists of two surface integrals and one volume integral. The solution is obtained through successive iteration cycles. Each cycle of iteration consists of two sub-cycles, an inner cycle for wake relaxation and an out cycle for the strength of the source distribution integrals representing the flow compressibility. The density gradients in the source distribution is computed by using a type-differencing scheme of the Murman-Cole type. The method is applied to delta wings and the numerical examples show that a curved shock is captured on the wing suction side beneath the leading edge vortex sheet. Recently, a modified version of the scheme was applied to rectangular wings. In this modified scheme, the surface integral terms were computed by using a bilinear distribution of vorticity on triangular vortex panels which represent the wing and its wake. The results were compared with the available experimental data and they are in good agreement.

Kandil, Osama A.↗
NASA NTRS1989

Oxygen acoustic solitary waves in a magnetized plasma

Ion-acoustic solitary waves in a magnetized plasma containing an arbitrary mixture of H(+) and O(+) ions are studied. A nonlinear wave equation has been derived from the Poisson-Vlasov equations, including a uniform magnetic field and dissipation due to reflected electrons. When dissipation is ignored, the equation has soliton solutions associated with both oxygen and hydrogen acoustic modes, which can be either rarefactive or compressive depending on the ion concentrations and the electron/ion temperature ratio and, more weakly, on the bulk drifts of the species. If electron reflection is included, the solitary wave can be intensified. Under somewhat restrictive conditions the oxygen solitary wave is rarefactive and propagates with a velocity comparable to that observed by the Viking satellite. The three-dimensional solitons obey a relation of scales parallel to the magnetic field and in the transverse direction. Computer simulations of one-dimensional versions of the nonlinear wave equation are presented.

Qian, S.↗
DOE OSTI2013

Boundary of the trapping region in the problem of disturbance of collisionless plasma by an absorbing sphere

The structure of the plasma disturbance near a spherical charged body is analyzed with allowance for the boundedness of the region of finite particle motion. The significance of the outer radius of the spherical region in which trapped particles can exist is demonstrated. The radius of the trapping sphere is determined by the boundary condition imposed on Poisson's equation. The important role played by the boundary of the trapping region in the general analysis and solution of the problem is illustrated by simple examples.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Using the Multilayer Free-Surface Flow Model to Solve Wave Problems

A method is presented for changing over from a single-layer shallow-water model to a multilayer model with hydrostatic pressure profile and, then, to a multilayer model with nonhydrostatic pressure profile. The method does not require complex procedures for solving the discrete Poisson’s equation and features high computation efficiency. The results of validating the algorithm against experimental data critical for the numerical dissipation of the numerical scheme are presented. Examples are considered.

42 ENGINEERING↗
DOE OSTI2016

Molecular Dynamics Simulations of Anion Exclusion in Clay Interlayer Nanopores

© 2016, Clays and Clay Minerals. All rights reserved. The aqueous chemistry of water films confined between clay mineral surfaces remains an important unknown in predictions of radioelement migration from radioactive waste repositories. This issue is particularly important in the case of long-lived anionic radioisotopes ( 129 I - , 99 TcO - 4 , 36 Cl - ) which interact with clay minerals primarily by anion exclusion. For example, models of ion migration in clayey media do not agree as to whether anions are completely or partially excluded from clay interlayer nanopores. In the present study, this key issue was addressed for Cl - using MD simulations for a range of nanopore widths (6 to 15 Å) overlapping the range of average pore widths that exists in engineered clay barriers. The MD simulation results were compared with the predictions of a thermodynamic model (Donnan Equilibrium model) and two pore-scale models based on the Poisson-Boltzmann equation under the assumption that interlayer water behaves as bulk liquid water. The simulations confirmed that anion exclusion from clay interlayers is greater than predicted by the pore-scale models, particularly at the smallest pore size examined. This greater anion exclusion stems from Cl - being more weakly solvated in nano-confined water than it is in bulk liquid water. Anion exclusion predictions based on the Poisson-Boltzmann equation were consistent with the MD simulation results, however, if the predictions included an ion closest approach distance to the clay mineral surface on the order of 2.0 ± 0.8 Å. These findings suggest that clay interlayers approach a state of complete anion exclusion (hence, ideal semi-permeable membrane properties) at a pore width of 4.2 ± 1.5 Å.

Tournassat, Christophe↗
DOE OSTI2014

Noiseless Vlasov–Poisson simulations with linearly transformed particles

We introduce a deterministic discrete-particle simulation approach, the Linearly-Transformed Particle-In-Cell (LTPIC) method, that employs linear deformations of the particles to reduce the noise traditionally associated with particle schemes. Formally, transforming the particles is justified by local first order expansions of the characteristic flow in phase space. In practice the method amounts of using deformation matrices within the particle shape functions; these matrices are updated via local evaluations of the forward numerical flow. Because it is necessary to periodically remap the particles on a regular grid to avoid excessively deforming their shapes, the method can be seen as a development of Denavit's Forward Semi-Lagrangian (FSL) scheme (Denavit, 1972 [8]). However, it has recently been established (Campos Pinto, 2012 [20]) that the underlying Linearly-Transformed Particle scheme converges for abstract transport problems, with no need to remap the particles; deforming the particles can thus be seen as a way to significantly lower the remapping frequency needed in the FSL schemes, and hence the associated numerical diffusion. To couple the method with electrostatic field solvers, two specific charge deposition schemes are examined, and their performance compared with that of the standard deposition method. Finally, numerical 1d1v simulations involving benchmark test cases and halo formation in an initially mismatched thermal sheet beam demonstrate some advantages of our LTPIC scheme over the classical PIC and FSL methods. Benchmarked test cases also indicate that, for numerical choices involving similar computational effort, the LTPIC method is capable of accuracy comparable to or exceeding that of state-of-the-art, high-resolution Vlasov schemes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Generating Three-Dimensional Grids About Anything

Three-Dimensional Grids About Anything by Poisson's Equation (3DGRAPE) computer program designed to make computational grids in or about almost any shape. Generated by solution of Poisson's differential equations in three dimensions. Program automatically finds its own values for inhomogeneous terms giving near-orthogonality and controlled grid-cell height at boundaries. Grids generated applied to both viscous and inviscid aerodynamic problems, and to problems in other areas of fluid dynamics. Written in 100 percent FORTRAN 77.

Sorenson, Reese L.↗
DOE OSTI2018

On the convergence and convergence order of finite volume gradient schemes for oblique derivative boundary value problems

This work is an improvement of the previous note (Bradji in: Fuhrmann et al., Finite volumes for complex applications VII–methods, theoretical aspects. Proceedings of the FVCA 7, Berlin, 2014) which dealt with the convergence analysis of a finite volume scheme for the Poisson’s equation with a linear oblique derivative boundary condition. The formulation of the finite volume scheme given in Bradji (in: Fuhrmann et al., Finite volumes for complex applications VII–methods, theoretical aspects. Proceedings of the FVCA 7, Berlin, 2014) involves the discrete gradient introduced recently in Eymard et al. (IMA J Numer Anal 30(4):1009–1043, 2010). In this paper, we consider the convergence analysis of finite volume schemes involving the discrete gradient of Eymard et al. (IMA J Numer Anal 30(4):1009–1043, 2010) for elliptic and parabolic equations with linear oblique derivative boundary conditions. Linear oblique derivative boundary conditions arise for instance in the study of the motion of water in a canal, cf. Lesnic (Commun Numer Methods Eng 23(12):1071–1080, 2007). We derive error estimates in several norms which allow us to get error estimates for the approximations of the exact solutions and its first derivatives. In particular, we provide an error estimate between the gradient of the exact solutions and the discrete gradient of the approximate solutions. Convergence of the family of finite volume approximate solutions towards the exact solution under weak regularity assumption is also investigated. In the case of parabolic equations with oblique derivative boundary conditions, we develop a new discrete a priori estimate result. The proof of this result is based on the use of a discrete mean Poincaré–Wirtinger inequality. Thanks to the stated a priori estimate and to a comparison with an appropriately chosen auxiliary finite volume scheme, we derive the convergence results. This work can be viewed as a continuation of the previous work (Bradji and Gallouët in Int J Finite Vol 3(2):1–35, 2006) where a convergence analysis for a finite volume scheme, based on the admissible mesh of Eymard et al. (In: Ciarlet and Lions, Handbook of numerical analysis, North-Holland, Amsterdam, 2000), for the Poisson’s equation with a linear oblique derivative boundary conditions is given. The obtained convergence results do not require any relation between the mesh sizes of the spatial and time discretizations. Some numerical tests are presented for both elliptic and parabolic equations. In particular, we present three methods to compute the discrete solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Edge-induced Schottky barrier modulation at metal contacts to exfoliated molybdenum disulfide flakes

Ultrathin two-dimensional semiconductors obtained from layered transition-metal dichalcogenides such as molybdenum disulfide (MoS{sub 2}) are promising for ultimately scaled transistors beyond Si. Although the shortening of the semiconductor channel is widely studied, the narrowing of the channel, which should also be important for scaling down the transistor, has been examined to a lesser degree thus far. In this study, the impact of narrowing on mechanically exfoliated MoS{sub 2} flakes was investigated according to the channel-width-dependent Schottky barrier heights at Cr/Au contacts. Narrower channels were found to possess a higher Schottky barrier height, which is ascribed to the edge-induced band bending in MoS{sub 2}. The higher barrier heights degrade the transistor performance as a higher electrode-contact resistance. Theoretical analyses based on Poisson's equation showed that the edge-induced effect can be alleviated by a high dopant impurity concentration, but this strategy should be limited to channel widths of roughly 0.7 μm because of the impurity-induced charge-carrier mobility degradation. Therefore, proper termination of the dangling bonds at the edges should be necessary for aggressive scaling with layered semiconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Quantum resonance of nanometre-scale metal-ZnO-metal structure and its application in sensors

Analysis of the thickness dependence of the potential profile of the metal-ZnO-metal (MZM) structure has been conducted based on Poisson’s equation and Schottky theory. Quantum scattering theory is then used to calculate the transmission probability of an electron passing through the MZM structure. Results show that the quantum resonance (QR) effect becomes pronounced when the thickness of the ZnO film reaches to around 6 nm. Strain induced piezopotentials are considered as biases to the MZM, which significantly changes the QR according to the analysis. This effect can be potentially employed as nanoscale strain sensors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electron-ion plasma dynamics in the presence of highly charged dust-clusters

Electron-ion plasma expansion is studied in the presence of positively (negatively) highly charged uniformly distributed dust particles, considered as impurities. For that purpose, a multi-fluid model is used, where the charged impurities characteristics are included in Poisson's equation. We found that ion acceleration is enhanced by the presence of positively charged dust. The latter leads to spiky structures in the ion front which have a higher amplitude as the charge increases. The charged impurities have a significant effect when the combination of their charge and density is greater than a critical value which depends on ion to electron temperature ratio.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Numerical matching of the sheath and presheath solutions for a spherical probe in radial-motion theory

The theory of positive-ion collection by a probe immersed in a low-pressure plasma was reviewed and extended by Allen, Boyd, and Reynolds [Proc. Phys. Soc. 70, 297 (1957)]. For a given value of the ion current, the boundary values of the matched “nonneutral” or “sheath” solution V{sup ~}{sub nn}{sup (m)}(r; r{sub m}) were obtained from the “quasineutral” or “presheath” solution V{sup ~}{sub qn}(r) by choosing the small potential and electric-field values corresponding to some large “matching radius” r{sub m}. Here, a straightforward but efficient numerical method is presented for systematically determining an optimal value of the matching radius at which the presheath and sheath solutions are joined to yield the “matched” potential profile. Some suitable initial matching radius r{sub m1} is chosen and the related potential and electric-field values of the quasineutral solution are calculated. Using these as boundary conditions, Poisson's equation is integrated to yield the matched nonneutral solution including the corresponding potential at the probe surface. This procedure is repeated for increasing values r{sub m2}, r{sub m3},…. until the resulting potential at the probe surface becomes practically constant. The corresponding value of r{sub m} is taken as the “optimal” matching radius r{sub mo} at which the presheath and sheath solutions are ultimately joined to yield the “optimal” matched potential profile in the entire plasma-probe transition region. It is also shown that the Bohm criterion is inapplicable in the present problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Space-charge-based electrostatic plasma confinement involving relaxed plasma species

A numerical study is reported on the equilibrium properties of a surface-emitted or edge-confined non-drifting plasma. A self-consistent finite-differences evaluation of the electrostatic potential is carried out for a non-neutral plasma that follows a Boltzmann density distribution. The non-neutral plasma generates an electrostatic potential that has an extremum at the geometric center. Poisson's equation is solved for different ratios of the non-neutral plasma size to the edge Debye length. The profiles of the electrostatic potential and the plasma density are presented for different values of that ratio. A second plasma species is then introduced for two-plasma-species confinement studies, with one species confined by the space charge of the other, while each species follows a Boltzmann density distribution. An equilibrium in which a neutral region forms is found. An equilibrium is also found in which the two species have equal temperatures and charge states.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Kinetic model for an auroral double layer that spans many gravitational scale heights

The electrostatic potential profile and the particle densities of a simplified auroral double layer are found using a relaxation method to solve Poisson's equation in one dimension. The electron and ion distribution functions for the ionosphere and magnetosphere are specified at the boundaries, and the particle densities are found from a collisionless kinetic model. The ion distribution function includes the gravitational potential energy; hence, the unperturbed ionospheric plasma has a density gradient. The plasma potential at the upper boundary is given a large negative value to accelerate electrons downward. The solutions for a wide range of dimensionless parameters show that the double layer forms just above a critical altitude that occurs approximately where the ionospheric density has fallen to the magnetospheric density. Below this altitude, the ionospheric ions are gravitationally confined and have the expected scale height for quasineutral plasma in gravity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Active species delivered by dielectric barrier discharge filaments to bacteria biofilms on the surface of apple

The atmospheric pressure non-equilibrium plasma has shown a significant potential as a novel food decontamination technology. In this paper, we report a computational study of the intersection of negative streamer produced by air dielectric barrier discharge with bacteria biofilm on an apple surface. The structure, conductivities, and permittivities of bacteria biofilm have been considered in the Poisson's equations and transportation equations of charge and neutral species to realize self-consistent transportation of plasma between electrode and charging surfaces of apple. We find that the ionization near the biofilm facilitates the propagation of negative streamer when the streamer head is 1 mm from the biofilm. The structure of the biofilm results in the non-uniform distribution of ROS and RNS captured by flux and time fluence of these reactive species. The mean free path of charged species in μm scale permitted the plasma penetrate into the cavity of the biofilm, therefore, although the density of ROS and RNS decrease by 6–7 order of magnitude, the diffusion results in the uniform distribution of ROS and RNS inside the cavity during the pulse off period.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Properties of galactic dark matter: Constraints from astronomical observations

The distributions of normal matter and of dark matter in the Galaxy are coupled to each other as they both move in the common gravitational potential. In order to fully exploit this interplay and to derive the various properties of dark matter relevant to their direct and indirect detection, we have comprehensively reviewed the astronomical observations of the spatial and velocity distributions of the components of normal matter. We then postulate that the phase-space distribution of dark matter follows a lowered-isothermal form and self-consistently solve Poisson's equation to construct several models for the spatial and velocity distributions of dark matter. In this paper, we compute the total gravitational potential of the normal and dark matter components and investigate their consistency with current observations of the rotation curve of the Galaxy and of the spatial and velocity distributions of blue horizontal-branch and blue straggler stars. Even with this demand of consistency, a large number of models with a range of parameters characterizing the dark matter distribution remain. We find that the best choice of parameters, within the range of allowed values for the surface density of the disk 55 M {sub ☉} pc{sup –2}, are the following: the dark matter density at the Galactic center ρ{sub DM,} {sub c} ≈ 100-250 GeV cm{sup –3}, the local dark matter density ρ{sub DM}(R {sub 0}) ≈ 0.56-0.72 GeV cm{sup –3}, and the rms speed of dark matter particles 〈v{sub DM}{sup 2}(R{sub 0})〉{sup 1/2}≈490−−550 km s{sup –1}. We also discuss possible astronomical observations that may further limit the range of the allowed models. The predictions of the allowed models for direct and indirect detection will be discussed separately in a companion paper.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Growth and characterization of AlGaN/GaN/AlGaN double-heterojunction high-electron-mobility transistors on 100-mm Si(111) using ammonia-molecular beam epitaxy

To improve the confinement of two-dimensional electron gas (2DEG) in AlGaN/GaN high electron mobility transistor (HEMT) heterostructures, AlGaN/GaN/AlGaN double heterojunction HEMT (DH-HEMT) heterostructures were grown using ammonia-MBE on 100-mm Si substrate. Prior to the growth, single heterojunction HEMT (SH-HEMT) and DH-HEMT heterostructures were simulated using Poisson-Schrödinger equations. From simulations, an AlGaN buffer with “Al” mole fraction of 10% in the DH-HEMT was identified to result in both higher 2DEG concentration (∼10{sup 13 }cm{sup −2}) and improved 2DEG confinement in the channel. Hence, this composition was considered for the growth of the buffer in the DH-HEMT heterostructure. Hall measurements showed a room temperature 2DEG mobility of 1510 cm{sup 2}/V.s and a sheet carrier concentration (n{sub s}) of 0.97 × 10{sup 13 }cm{sup −2} for the DH-HEMT structure, while they are 1310 cm{sup 2}/V.s and 1.09 × 10{sup 13 }cm{sup −2}, respectively, for the SH-HEMT. Capacitance-voltage measurements confirmed the improvement in the confinement of 2DEG in the DH-HEMT heterostructure, which helped in the enhancement of its room temperature mobility. DH-HEMT showed 3 times higher buffer break-down voltage compared to SH-HEMT, while both devices showed almost similar drain current density. Small signal RF measurements on the DH-HEMT showed a unity current-gain cut-off frequency (f{sub T}) and maximum oscillation frequency (f{sub max}) of 22 and 25 GHz, respectively. Thus, overall, DH-HEMT heterostructure was found to be advantageous due to its higher buffer break-down voltages compared to SH-HEMT heterostructure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Capacitance behavior of InAlN Schottky diodes in presence of large concentrations of shallow and deep states related to oxygen

The capacitance-voltage-temperature characteristics of nonintentionally doped In{sub 0.16}Al{sub 0.84 }N/n{sup +}-GaN Schottky diodes were measured at 1 MHz and in the 90–400 K range. They are discussed in the framework of existing theories, which properly treat the Poisson's equation, especially near the edge of the space-charge region, the so-called transition region. The concentration of a shallow donor and of a deep DX-like center, previously reported, is properly determined. The key parameter to discuss the temperature dependence of the capacitance is the ratio between the frequency of the small ac modulating signal and the temperature-dependent emission rate associated to each level. The capacitance-voltage C-V{sub a} curves were successfully fitted using a three parameters expression over the full range of temperatures. The concentration of both shallow and deep levels exceeds a few 10{sup 18} cm{sup −3}. Based on secondary ion mass spectrometry profiling, we assign both levels to the dominant oxygen impurity. This result supports our previous assignment of the shallow donor to a substitutional oxygen atom on a nitrogen site and the deep state to an O-related DX center, naturally explaining its high concentration. The sluggish kinetics at low temperatures, associated to the large concentration of deep levels located near the transition region, is illustrated by hysteresis loops in the C-V{sub a} curves below 270 K. Furthermore, the contribution of free carriers to the capacitance is revealed below 150 K, when both shallow and deep donors cannot respond anymore due to an emission rate lower than the 1 MHz modulating frequency. Finally, the presence of a highly doped thin surface barrier, as already reported in other III-nitrides, finds further support.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗