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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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At least 739 records · Page 41
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DOE OSTI2012

Hamiltonian magnetohydrodynamics: Helically symmetric formulation, Casimir invariants, and equilibrium variational principles

The noncanonical Hamiltonian formulation of magnetohydrodynamics (MHD) is used to construct variational principles for continuously symmetric equilibrium configurations of magnetized plasma, including flow. In particular, helical symmetry is considered, and results on axial and translational symmetries are retrieved as special cases of the helical configurations. The symmetry condition, which allows the description in terms of a magnetic flux function, is exploited to deduce a symmetric form of the noncanonical Poisson bracket of MHD. Casimir invariants are then obtained directly from the Poisson bracket. Equilibria are obtained from an energy-Casimir principle and reduced forms of this variational principle are obtained by the elimination of algebraic constraints.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Potential formulation of the dispersion relation for a uniform, magnetized plasma with stationary ions in terms of a vector phasor

The derivation of the helicon dispersion relation for a uniform plasma with stationary ions subject to a constant background magnetic field is reexamined in terms of the potential formulation of electrodynamics. Under the same conditions considered by the standard derivation, the nonlinear self-coupling between the perturbed electron flow and the potential it generates is addressed. The plane wave solution for general propagation vector is determined for all frequencies and expressed in terms of a vector phasor. The behavior of the solution as described in vacuum units depends upon the ratio of conductivity to the magnitude of the background field. Only at low conductivity and below, the cyclotron frequency can significant propagation occur as determined by the ratio of skin depth to wavelength.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Transport formulation of the gyrokinetic turbulence

Nonlinear gyrokinetic equation is formulated in the Fokker-Planck form that puts the effects of the turbulent wave scattering into the divergence of a diffusive-convective flux in the phase space, unified with the binary collision operator. The macroscopic transport fluxes of the particle and heat transport due to the gyrokinetic turbulence are systematically derived, with the diffusive and convective fluxes and the nonlinear turbulence heating rate identified. The proposed theory includes the ponderomotive effects on the turbulent convection and heating, which were not included in the previous quasilinear theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Large eddy simulation models for incompressible magnetohydrodynamics derived from the variational multiscale formulation

Novel large eddy simulation (LES) models are developed for incompressible magnetohydrodynamics (MHD). These models include the application of the variational multiscale formulation of LES to the equations of incompressible MHD. Additionally, a new residual-based eddy viscosity model is introduced for MHD. A mixed LES model that combines the strengths of both of these models is also derived. The new models result in a consistent numerical method that is relatively simple to implement. The need for a dynamic procedure in determining model coefficients is no longer required. The new LES models are tested on a decaying Taylor-Green vortex generalized to MHD and benchmarked against classical LES turbulence models. The LES simulations are run in a periodic box of size [-{pi}, {pi}]{sup 3} with 32 modes in each direction and are compared to a direct numerical simulation (DNS) with 512 modes in each direction. The new models are able to account for the essential MHD physics which is demonstrated via comparisons of energy spectra. We also compare the performance of our models to a DNS simulation by Pouquet et al.['The dynamics of unforced turbulence at high Reynolds number for Taylor-Green vortices generalized to MHD,' Geophys. Astrophys. Fluid Dyn. 104, 115-134 (2010)], for which the ratio of DNS modes to LES modes is 262:144.

42 ENGINEERING↗
DOE OSTI2013

General formulation for magnetohydrodynamic wave propagation, fire-hose, and mirror instabilities in Harris-type current sheets

Harris-type current sheets with the magnetic field model of B-vector=B{sub x}(z)x-caret+B{sub y}(z)y-caret have many important applications to space, astrophysical, and laboratory plasmas for which the temperature or pressure usually exhibits the gyrotropic form of p{r_reversible}=p{sub Parallel-To }b-caretb-caret+p{sub Up-Tack }(I{r_reversible}-b-caretb-caret). Here, p{sub Parallel-To} and p{sub Up-Tack} are, respectively, to be the pressure component along and perpendicular to the local magnetic field, b-caret=B-vector/B. This study presents the general formulation for magnetohydrodynamic (MHD) wave propagation, fire-hose, and mirror instabilities in general Harris-type current sheets. The wave equations are expressed in terms of the four MHD characteristic speeds of fast, intermediate, slow, and cusp waves, and in the local (k{sub Parallel-To },k{sub Up-Tack },z) coordinates. Here, k{sub Parallel-To} and k{sub Up-Tack} are, respectively, to be the wave vector along and perpendicular to the local magnetic field. The parameter regimes for the existence of discrete and resonant modes are identified, which may become unstable at the local fire-hose and mirror instability thresholds. Numerical solutions for discrete eigenmodes are shown for stable and unstable cases. The results have important implications for the anomalous heating and stability of thin current sheets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

The Hamiltonian structure and Euler-Poincare formulation of the Vlasov-Maxwell and gyrokinetic systems

We present a new variational principle for the gyrokinetic system, similar to the Maxwell-Vlasov action presented in H. Cendra et al., [J. Math. Phys. 39, 3138 (1998)]. The variational principle is in the Eulerian frame and based on constrained variations of the phase space fluid velocity and particle distribution function. Using a Legendre transform, we explicitly derive the field theoretic Hamiltonian structure of the system. This is carried out with a modified Dirac theory of constraints, which is used to construct meaningful brackets from those obtained directly from Euler-Poincare theory. Possible applications of these formulations include continuum geometric integration techniques, large-eddy simulation models, and Casimir type stability methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Water dimer equilibrium constant calculation: A quantum formulation including metastable states

We present a full quantum evaluation of the water second virial coefficient B(T) based on the Takahashi-Imada second order approximation. As the associated trace Tr[e{sup −βH{sub A}{sub B}}−e{sup −βH{sub A}{sub B}{sup o}}] is performed in the coordinate representation, it does also include contribution from the whole continuum, i.e., resonances and collision pairs of monomers. This approach is compared to a Path Integral Monte Carlo evaluation of this coefficient by Schenter [J. Chem. Phys. 117, 6573 (2002)] for the TIP4P potential and shown to give extremely close results in the low temperature range (250–450 K) reported. Using a recent ab initio flexible potential for the water dimer, this new formulation leads to very good agreement with experimental values over the whole range of temperatures available. The virial coefficient is then used in the well known relation K{sub p}(T) = −(B(T) − b{sub M})/RT where the excluded volume b{sub M} is assimilated to the second virial coefficient of pure water monomer vapor and approximated from the inner repulsive part of the interaction potential. This definition, which renders b{sub M} temperature dependent, allows us to retrieve the 38 cm{sup 3} mol{sup −1} value commonly used, at room temperature. The resulting values for K{sub p}(T) are in agreement with available experimental data obtained from infrared absorption spectra of water vapor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A quasilinear formulation of turbulence driven current

Non-inductive current drive mechanisms, such as the familiar neoclassical bootstrap current correspond to an essential component to the realization of steady state tokamak operation. In this work, we discuss a novel collisionless mechanism through which a mean plasma current may be driven in the presence of microturbulence. In analogy with the traditional neoclassical bootstrap current drive mechanism, in which the collisional equilibrium established between trapped and passing electrons results in the formation of a steady state plasma current, here we show that resonant scattering of electrons by drift wave microturbulence provides an additional means of determining the equilibrium between trapped and passing electrons. The resulting collisionless equilibrium is shown to result in the formation of an equilibrium current whose magnitude is a function of the thermodynamic forces. A mean field formulation is utilized to incorporate the above components into a unified framework through which both collisional as well as collisionless current drive mechanisms may be self-consistently treated. Utilizing a linearized Fokker-Planck collision operator, the plasma current in the presence of both collisions as well as turbulent stresses is computed, allowing for the relative strength of these two mechanisms to be quantified as a function of collisionality and fluctuation amplitude.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation

Using an approach based upon a set of auxiliary many-electron wavefunctions we present a rigorous derivation of spin-orbit coupling (SOC) within the framework of linear-response time-dependent density functional theory (LR-TDDFT). Our method is based on a perturbative correction of the non-relativistic collinear TDDFT equations using a Breit-Pauli spin-orbit Hamiltonian. The derivation, which is performed within both the Casida and Sternheimer formulations of LR-TDDFT, is valid for any basis set. The requirement of spin noncollinearity for the treatment of spin-flip transitions is also discussed and a possible alternative solution for the description of these transitions in the collinear case is also proposed. Our results are validated by computing the SOC matrix elements between singlet and triplet states of two molecules, formaldehyde and acetone. In both cases, we find excellent agreement with benchmark calculations performed with a high level correlated wavefunction method.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

An unconstrained Lagrangian formulation and conservation laws for the Schrödinger map system

We consider energy-critical Schrödinger maps from R{sup 2} into S{sup 2} and H{sup 2}. Viewing such maps with respect to orthonormal frames on the pullback bundle provides a gauge field formulation of the evolution. We show that this gauge field system is the set of Euler-Lagrange equations corresponding to an action that includes a Chern-Simons term. We also introduce the stress-energy tensor and derive conservation laws. In conclusion we offer comparisons between Schrödinger maps and the closely related Chern-Simons-Schrödinger system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Covariant formulation of spatially non-symmetric kinetic equilibria in magnetized astrophysical plasmas

Astrophysical plasmas in the surrounding of compact objects and subject to intense gravitational and electromagnetic fields are believed to give rise to relativistic regimes. Theoretical and observational evidences suggest that magnetized plasmas of this type are collisionless and can persist for long times (e.g., with respect to a distant observer, coordinate, time), while exhibiting geometrical structures characterized by the absence of well-defined spatial symmetries. In this paper, the problem is posed whether such configurations can correspond to some kind of kinetic equilibrium. The issue is addressed from a theoretical perspective in the framework of a covariant Vlasov statistical description, which relies on the method of invariants. For this purpose, a systematic covariant variational formulation of gyrokinetic theory is developed, which holds without requiring any symmetry condition on the background fields. As a result, an asymptotic representation of the relativistic particle magnetic moment is obtained from its formal exact solution, in terms of a suitably defined invariant series expansion parameter (perturbative representation). On such a basis, it is shown that spatially non-symmetric kinetic equilibria can actually be determined, an example being provided by Gaussian-like distributions. As an application, the physical mechanisms related to the occurrence of a non-vanishing equilibrium fluid 4-flow are investigated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Variational formulation of macro-particle plasma simulation algorithms

A variation formulation of macro-particle kinetic plasma models is discussed. In the electrostatic case, the use of symplectic integrators is investigated and found to offer advantages over typical generic methods. For the electromagnetic case, gauge invariance and momentum conservation are considered in detail. It is shown that, while the symmetries responsible for these conservation laws are broken in the presence of a spatial grid, the conservation laws hold in an average sense. The requirements for exact invariance are explored and it is shown that one viable option is to represent the potentials with a truncated Fourier basis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels

Analytic expressions for the first-order nonadiabatic coupling matrix elements between electronically excited states are first formulated exactly via both time-independent equation of motion and time-dependent response theory, and are then approximated at the configuration interaction singles, particle-hole/particle-particle random phase approximation, and time-dependent density functional theory/Hartree-Fock levels of theory. Note that, to get the Pulay terms arising from the derivatives of basis functions, the standard response theory designed for electronic perturbations has to be extended to nuclear derivatives. The results are further recast into a Lagrangian form that is similar to that for excited-state energy gradients and allows to use atomic orbital based direct algorithms for large molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Theory on excitations of drift Alfvén waves by energetic particles. I. Variational formulation

A unified theoretical framework is presented for analyzing various branches of drift Alfvén waves and describing their linear and nonlinear behaviors, covering a wide range of spatial and temporal scales. Nonlinear gyrokinetic quasineutrality condition and vorticity equation, derived for drift Alfvén waves excited by energetic particles in fusion plasmas, are cast in integral form, which is generally variational in the linear limit; and the corresponding gyrokinetic energy principle is obtained. Well known forms of the kinetic energy principle are readily recovered from this general formulation. Furthermore, it is possible to demonstrate that the general fishbone like dispersion relation, obtained within the present theoretical framework, provides a unified description of drift Alfvén waves excited by energetic particles as either Alfvén eigenmodes or energetic particle modes. The advantage of the present approach stands in its capability of extracting underlying linear and nonlinear physics as well as spatial and temporal scales of the considered fluctuation spectrum. For these reasons, this unified theoretical framework can help understanding experimental observations as well as numerical simulation and analytic results with different levels of approximation. Examples and applications are given in Paper II [F. Zonca and L. Chen, “Theory on excitations of drift Alfvén waves by energetic particles. II. The general fishbone-like dispersion relation,” Phys. Plasmas 21, 072121 (2014)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

The multifacet graphically contracted function method. I. Formulation and implementation

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N{sup 2}n{sup 4}) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N{sub 2} dissociation, cubic H{sub 8} dissociation, the symmetric dissociation of H{sub 2}O, and the insertion of Be into H{sub 2}. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Transition properties from the Hermitian formulation of the coupled cluster polarization propagator

Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. Żuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. 70, 1109 (2005)]. Working expressions have been obtained and implemented with the coupled cluster method limited to single, double, and linear triple excitations (CC3). Selected dipole and quadrupole transition probabilities of the alkali earth atoms, computed with the new transition density matrices are compared to the experimental data. Good agreement between theory and experiment is found. The results obtained with the new approach are of the same quality as the results obtained with the linear response coupled cluster theory. The one-electron density matrices for the ground state in the CC3 approximation have also been implemented. The dipole moments for a few representative diatomic molecules have been computed with several variants of the new approach, and the results are discussed to choose the approximation with the best balance between the accuracy and computational efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients

This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performing microcanonical excited state molecular dynamics with p-nitroaniline.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Formulation of spin 7/2 and 9/2 nucleon resonance amplitudes for kaon photoproduction off a proton

We have constructed the formulation of scattering amplitude for kaon photoproduction off a proton that includes nucleon resonances with spins 7/2 and 9/2. To this end we start with the formalism of projection operator for higher spins and derive the spins 7/2 and 9/2 projection operators. The corresponding Feynman propagators are obtained from these projection operators. To calculate the scattering amplitude we use the vertex factor proposed by Pascalutsa. The scattering amplitudes are then decomposed into six Lorentz- and gauge-invariant amplitudes, from which the cross section and polarization observables can be calculated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗