Search NASA⌕ Search

SEARCH · Search NASA

Results for “generalized finite differences”

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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates

In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

AETHER: A simulation platform for inductively coupled plasma

An in-house code is developed to simulate the inductively coupled plasma (ICP). The model comprises the fluid, electromagnetic and transformer submodels. Fluid equations are solved to evaluate the plasma flow parameters, including the plasma and neutral densities, ion and neutral velocities, electron flux, electron temperature, and electric potential. The model relies on the ambipolar approximation and offers the evaluation of plasma parameters without solving the sheath region. The electromagnetic model handles the calculation of the electric and magnetic fields using the magnetic vector potential. The transformer model captures the effect of the matching circuit utilized in laboratory experiments for RF power deposition. The continuity and momentum equations are solved using finite volume method. The energy, electric potential, and magnetic vector potential equations are solved using finite difference method. The resulting linear systems of equations are solved with iterative solvers including Jacobi and GMRES. The code is written using the C++ programming language, it works in parallel and has graphical user interface. The model is applied to study ICP characteristics of a plasma confined within a cylindrical chamber with dielectric walls for two different power deposition cases. The results obtained from the developed model are verified using the plasma module of COMSOL Multiphysics. The model is also applied to a plasma source configuration, and it is demonstrated that there is an overall increase in the plasma potential when current is extracted from ICP with a biased wall electrode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A High-Order Nonlinear Diffusion Acceleration for the SN Equations Discretized with the Discontinuous FEM I: Theory and Numerical Results

Recently, nonlinear diffusion acceleration (NDA) methods have received widespread attention in the radiation transport community because of their inherent efficiency (Willert 2014, Wang 2014, Park 2012). However, NDA is in general only conditionally stable \cite{Larsen2014}, while diffusion synthetic acceleration methods (DSA) are unconditionally stable if suitable discretization methods for the transport and diffusion systems are chosen \cite{Larsen1982}. The presented work introduces a new generalized NDA method for solving the transport equation discretized with $S_N$ (discrete ordinates) and discontinuous Finite Elements. In contrast to common coarse-mesh finite difference methods (CMFD), where the diffusion system is discretized using constant shape functions, the presented NDA method discretizes the diffusion system using the same (higher order) finite element basis functions as those for the transport system. This paper focuses on the solution of the steady-state transport equation with the low-order diffusion equation employing the same mesh and the same spatial shape functions, but the NDA methods currently under development for the Rattle$S_N$ake radiation transport solver\cite{Wang2013} based on the MOOSE\cite{Gaston2009} framework is more general: it allows for the diffusion system to be discretized using an arbitrary group structure and arbitrary mesh nested in their $S_N$ system counterparts, and arbitrary combinations of FEM basis functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Inverse modeling of circular lattices via orbit response measurements in the presence of degeneracy

The number and location of beam position monitors (BPMs) and steerers with respect to the quadrupoles in a circular lattice can lead to degeneracy in the context of fitting linear optics and extracting lattice information from measured closed orbits. Furthermore, the measurement uncertainties due to the imperfection of BPMs and steerers can be propagated by the fitting process in ways that prohibit the successful extraction of discrepancies between lattice elements in the real machine and their description in the corresponding model. We systematically studied the influence of the placement of BPMs and steerers on the reconstruction of linear optics and corresponding lattice information. The derivative of orbit response coefficients with respect to the quadrupole strengths, the Jacobian, is derived as an analytical formula. This analytical version of the Jacobian is used to further derive the theoretical limitations of fitting linear optics from closed orbits in terms of the placement of BPMs and steerers. It is further demonstrated that when evaluating the Jacobian during the fitting procedure, the analytical version can be used in place of the conventional finite-difference computation. This allows for greatly improved efficiency when computing the Jacobian during each iteration of the fitting procedure. The approach is tested with large-scale simulations and the findings are verified by measurement data taken on SIS18 synchrotron at GSI Helmholtz Centre for Heavy Ion Research. The presented methods are of general nature and can be applied to other accelerator lattices as well. The fitting procedure by using the analytical Jacobian is tested in conjunction with various methods for mitigating quasidegeneracy and the results agree with those obtained by using the conventional Jacobian via finite-difference approximation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we develop a generalized framework for performing OF-DFT simulations with different variants of the electronic kinetic energy. In particular, we propose a self-consistent field (SCF) type fixed-point method for calculations involving linear-response kinetic energy functionals. In this framework, evaluation of both the electronic ground-state and forces on the nuclei are amenable to computations that scale linearly with the number of atoms. We develop a parallel implementation of this formulation using the finite-difference discretization. We demonstrate that higher-order finite-differences can achieve relatively large convergence rates with respect to mesh-size in both the energies and forces. Additionally, we establish that the fixed-point iteration converges rapidly, and that it can be further accelerated using extrapolation techniques like Anderson's mixing. We validate the accuracy of the results by comparing the energies and forces with plane-wave methods for selected examples, including the vacancy formation energy in Aluminum. Overall, the suitability of the proposed formulation for scalable high performance computing makes it an attractive choice for large-scale OF-DFT calculations consisting of thousands of atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Electronic properties of electron and hole in type-II semiconductor nano-heterostructures

In this project, we record the orbitals of electron and hole in type-II (CdTe/CdSe/CdTe/CdSe) semiconductor nanocrystal using effective mass approximation. In type-II the band edges of both valance and conduction band are higher than that of shell. So the electron and hole get confined in different layers of the hetero-structure. The energy eigen values and eigen functions are calculated by solving Schrodinger equation using finite difference matrix method. Based on this we investigate the effect of shell thickness and well width on energy and probability distribution of ground state (1s) and few excited states (1p,1d,etc). Our results predict that, type-II quantum dots have significant importance in photovoltaic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

High-fidelity numerical simulation of the dynamic beam equation

A high-fidelity finite difference approximation of the dynamic beam equation is derived. Different types of well-posed boundary conditions are analysed. The boundary closures are based on the summation-by-parts (SBP) framework and the boundary conditions are imposed using a penalty (SAT) technique, to guarantee linear stability. The resulting SBP–SAT approximation leads to fully explicit time integration. The accuracy and stability properties of the newly derived SBP–SAT approximations are demonstrated for both 1-D and 2-D problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effects of finite volume on the K L – K S mass difference

Phenomena that involve two or more on-shell particles are particularly sensitive to the effects of finite volume and require special treatment when computed using lattice QCD. In this paper we generalize the results of Lüscher and Lellouch and Lüscher, which determine the leading-order effects of finite volume on the two-particle spectrum and two-particle decay amplitudes to determine the finite-volume effects in the second-order mixing of the K⁰ and K⁰⁻ states. We extend the methods of Kim, Sachrajda, and Sharpe to provide a direct, uniform treatment of these three, related, finite-volume corrections. In particular, the leading, finite-volume corrections to the K L – K S mass difference ΔM K and the CP-violating parameter εK are determined, including the potentially large effects which can arise from the near degeneracy of the kaon mass and the energy of a finite-volume, two-pion state.

Christ, N. H.↗
DOE OSTI2018

Extinction and survival in two-species annihilation

In this paper, we study diffusion-controlled two-species annihilation with a finite number of particles. In this stochastic process, particles move diffusively, and when two particles of opposite type come into contact, the two annihilate. We focus on the behavior in three spatial dimensions and for initial conditions where particles are confined to a compact domain. Generally, one species outnumbers the other, and we find that the difference between the number of majority and minority species, which is a conserved quantity, controls the behavior. When the number difference exceeds a critical value, the minority becomes extinct and a finite number of majority particles survive, while below this critical difference, a finite number of particles of both species survive. The critical difference ${\mathrm{{\Delta}}}_{c}$ grows algebraically with the total initial number of particles N, and when $N{\gg}1$, the critical difference scales as ${\mathrm{{\Delta}}}_{c}{\sim}{N}^{1/3}$. Furthermore, when the initial concentrations of the two species are equal, the average number of surviving majority and minority particles ${M}_{+}$ and ${M}_{{-}}$, exhibit two distinct scaling behaviors, ${M}_{+}{\sim}{N}^{1/2}$ and ${M}_{{-}}{\sim}{N}^{1/6}$. Finally, in contrast, when the initial populations are equal, these two quantities are comparable ${M}_{+}{\sim}{M}_{{-}}{\sim}{N}^{1/3}$.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Divergence preserving reconstruction of the nodal components of a vector field from its normal components to edges

We have developed a new divergence preserving method for the reconstruction of the Cartesian components of a vector field from the orthogonal projection of a vector field to the normals to edges in two dimensional. In this method, discrete divergences computed from the nodal components and from the normal ones are exactly the same. Our new method consists of two stages. At the first stage, we use an extended version of the local procedure described in [J. Comput. Phys., 139:406–409, 1998] to obtain a ‘reference’ nodal vector. This local procedure is exact for linear vector fields; however, the discrete divergence is not preserved. Then, we formulate a constrained optimization problem, in which this reference vector plays the role of a target, and the divergence constraints are enforced by using Lagrange multipliers. It leads to the solution of ‘elliptic’ like discrete equations for the cell-centered Lagrange multipliers. The new global divergence preserving method is exact for linear vector fields. Here in this paper, we describe all details of our new method and present numerical results, which confirm our theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Nonlocal symmetries of the Hirota-Satsuma coupled Korteweg-de Vries system and their applications: Exact interaction solutions and integrable hierarchy

The nonlocal symmetry is derived from the known Darboux transformation (DT) of the Hirota-Satsuma coupled Korteweg-de Vries (HS-cKdV) system, and infinitely many nonlocal symmetries are given by introducing the internal parameters. By extending the HS-cKdV system to an auxiliary system with five dependent variables, the prolongation is found to localize the so-called seed nonlocal symmetry related to the DT. By applying the general Lie point symmetry method to this enlarged system, we obtain two main results: a new type of finite symmetry transformation is derived, which is different from the initial DT and can generate new solutions from old ones; some novel exact interaction solutions among solitons and other complicated waves including periodic cnoidal waves and Painlevé waves are computed through similarity reductions. In addition, two kinds of new integrable models are proposed from the obtained nonlocal symmetry: the negative HS-cKdV hierarchy by introducing the internal parameters; the integrable models both in lower and higher dimensions by restricting the symmetry constraints.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Modeling and simulation performance of sucker rod beam pump

Artificial lift is a mechanism to lift hydrocarbon, generally petroleum, from a well to surface. This is used in the case that the natural pressure from the reservoir has significantly decreased. Sucker rod beam pumping is a method of artificial lift. Sucker rod beam pump is modeled in this research as a function of geometry of the surface part, the size of sucker rod string, and fluid properties. Besides its length, sucker rod string also classified into tapered and un-tapered. At the beginning of this research, for easy modeling, the sucker rod string was assumed as un-tapered. The assumption proved non-realistic to use. Therefore, the tapered sucker rod string modeling needs building. The numerical solution of this sucker rod beam pump model is computed using finite difference method. The numerical result shows that the peak of polished rod load for sucker rod beam pump unit C-456-D-256-120, for non-tapered sucker rod string is 38504.2 lb, while for tapered rod string is 25723.3 lb. For that reason, to avoid the sucker rod string breaks due to the overload, the use of tapered sucker rod beam string is suggested in this research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A harmonic polynomial cell (HPC) method for 3D Laplace equation with application in marine hydrodynamics

We propose a new efficient and accurate numerical method based on harmonic polynomials to solve boundary value problems governed by 3D Laplace equation. The computational domain is discretized by overlapping cells. Within each cell, the velocity potential is represented by the linear superposition of a complete set of harmonic polynomials, which are the elementary solutions of Laplace equation. By its definition, the method is named as Harmonic Polynomial Cell (HPC) method. The characteristics of the accuracy and efficiency of the HPC method are demonstrated by studying analytical cases. Comparisons will be made with some other existing boundary element based methods, e.g. Quadratic Boundary Element Method (QBEM) and the Fast Multipole Accelerated QBEM (FMA-QBEM) and a fourth order Finite Difference Method (FDM). To demonstrate the applications of the method, it is applied to some studies relevant for marine hydrodynamics. Sloshing in 3D rectangular tanks, a fully-nonlinear numerical wave tank, fully-nonlinear wave focusing on a semi-circular shoal, and the nonlinear wave diffraction of a bottom-mounted cylinder in regular waves are studied. The comparisons with the experimental results and other numerical results are all in satisfactory agreement, indicating that the present HPC method is a promising method in solving potential-flow problems. The underlying procedure of the HPC method could also be useful in other fields than marine hydrodynamics involved with solving Laplace equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Modeling techniques for quantum cascade lasers

Quantum cascade lasers are unipolar semiconductor lasers covering a wide range of the infrared and terahertz spectrum. Lasing action is achieved by using optical intersubband transitions between quantized states in specifically designed multiple-quantum-well heterostructures. A systematic improvement of quantum cascade lasers with respect to operating temperature, efficiency, and spectral range requires detailed modeling of the underlying physical processes in these structures. Moreover, the quantum cascade laser constitutes a versatile model device for the development and improvement of simulation techniques in nano- and optoelectronics. This review provides a comprehensive survey and discussion of the modeling techniques used for the simulation of quantum cascade lasers. The main focus is on the modeling of carrier transport in the nanostructured gain medium, while the simulation of the optical cavity is covered at a more basic level. Specifically, the transfer matrix and finite difference methods for solving the one-dimensional Schrödinger equation and Schrödinger-Poisson system are discussed, providing the quantized states in the multiple-quantum-well active region. The modeling of the optical cavity is covered with a focus on basic waveguide resonator structures. Furthermore, various carrier transport simulation methods are discussed, ranging from basic empirical approaches to advanced self-consistent techniques. The methods include empirical rate equation and related Maxwell-Bloch equation approaches, self-consistent rate equation and ensemble Monte Carlo methods, as well as quantum transport approaches, in particular the density matrix and non-equilibrium Green's function formalism. The derived scattering rates and self-energies are generally valid for n-type devices based on one-dimensional quantum confinement, such as quantum well structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Surface-plasmon-enhanced lasing emission based on polymer distributed feedback laser

Optical losses associated with the metallic contacts necessary for charge injection are an obstacle to the development of electrically pumped organic lasers. In this work, we show that it is possible to overcome these losses by introducing surface plasmons (SPs) in a distributed feedback laser to enhance the lasing emission. We perform a detailed study of the SPs influence on the lasing emission. We experimentally show that enhanced lasing emission has been successfully achieved in the presence of a metal electrode. The laser emission is strongly dependent on the thickness of Ag layer. By optimizing the thickness of Ag layer, surface-plasmon-enhanced lasing emission has been achieved with much reduced thresholds and higher intensity. When the thickness of the Ag layer increases to 50 nm, the device exhibits ten-fold emission intensity and a fifth of excitation threshold comparing with Ag-free one. The finite-difference time-domain (FDTD) results show that large field intensity is built at the 4-(dicyanomethylene)-2-i-propyl-6-(1,1,7,7-tetramethyljulolidyl-9-enyl) -4H-pyran:/poly(9-vinylcarbazole)Ag interface, which could lead to a strong coupling between lasing and SPs, and consequently a much enhanced laser emission at the photon energy of around 2.02 eV (615 nm). Our FDTD simulations gave an explanation of the effects of the SPs on lasing operation in the periodic structures. The use of SPs would lead to a new class of highly efficient solid-state laser sources and provide a new path to achieve electrically pumped organic lasers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

On the toroidal plasma rotations induced by lower hybrid waves

A theoretical model is developed to explain the plasma rotations induced by lower hybrid waves in Alcator C-Mod. In this model, torodial rotations are driven by the Lorentz force on the bulk-electron flow across flux surfaces, which is a response of the plasma to the resonant-electron flow across flux surfaces induced by the lower hybrid waves. The flow across flux surfaces of the resonant electrons and the bulk electrons are coupled through the radial electric field initiated by the resonant electrons, and the friction between ions and electrons transfers the toroidal momentum to ions from electrons. An improved quasilinear theory with gyrophase dependent distribution function is developed to calculate the perpendicular resonant-electron flow. Toroidal rotations are determined using a set of fluid equations for bulk electrons and ions, which are solved numerically by a finite-difference method. Numerical results agree well with the experimental observations in terms of flow profile and amplitude. The model explains the strong correlation between torodial flow and internal inductance observed experimentally, and predicts both counter-current and co-current flows, depending on the perpendicular wave vectors of the lower hybrid waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields

A theoretically informed coarse-grained Monte Carlo method is proposed for studying liquid crystals. The free energy functional of the system is described in the framework of the Landau-de Gennes formalism. The alignment field and its gradients are approximated by finite differences, and the free energy is minimized through a stochastic sampling technique. The validity of the proposed method is established by comparing the results of the proposed approach to those of traditional free energy minimization techniques. Its usefulness is illustrated in the context of three systems, namely, a nematic liquid crystal confined in a slit channel, a nematic liquid crystal droplet, and a chiral liquid crystal in the bulk. It is found that for systems that exhibit multiple metastable morphologies, the proposed Monte Carlo method is generally able to identify lower free energy states that are often missed by traditional approaches. Importantly, the Monte Carlo method identifies such states from random initial configurations, thereby obviating the need for educated initial guesses that can be difficult to formulate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Modeling spatially localized photonic nanojets from phase diffraction gratings

We investigated numerically the specific spatially localized intense optical structure, a photonic nanojet (PNJ), formed in the near-field scattering of optical radiation at phase diffraction gratings. The finite-difference time-domain technique was employed to study the PNJ key parameters (length, width, focal distance, and intensity) produced by diffraction gratings with the saw-tooth, rectangle, and hemispheric line profiles. Our analysis showed that each type of diffraction gratings produces a photonic jet with unique characteristics. Based on the numerical calculations, we demonstrate that the PNJ could be manipulated in a wide range through the variation of period, duty cycle, and shape of diffraction grating rulings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗