The Multiconfiguration Equations for Atoms and Molecules: Charge Quantization and Existence of Solutions

We prove the existence of ground-state solutions for the multiconfiguration self-consistent field equations for atoms and molecules whenever the total nuclear charge Z exceeds N–1, where N is the number of electrons. Moreover, we show that for arbitrary values of Z and N the scattering charge, i.e., the asymptotic amount of charge lost by an energy-minimizing sequence, is integer-quantized. Our analysis applies to the MC equations of arbitrary rank. As special cases we recover, in a new and unified way, the existence theorems of Zhislin [Zh60] for the N-body Schrödinger equation (infinite rank MC) and of Lieb & Simon [LS77] for the Hartree-Fock equations (rank-N MC). Our approach is a direct study of an invariant, orbital-free formulation in N-body space of the underlying variational principle. Proofs involve (i) the geometric N-body localization methods for the linear Schrödinger equation first introduced by Enss [En77] (and developed in [Sim77, Sig82]), which can be adapted to become powerful tools in nonlinear many-body theory as well, (ii) weak convergence methods from the theory of nonlinear partial differential equations, (iii) careful analysis of the structure of the one- and two-body density matrices of the bound and scattering fragments delivered by geometric localization, which allows us to overcome the fact that the rank of the fragments is not reduced by localization.     

Complete Integrability of Shock Clustering and Burgers Turbulence

We consider scalar conservation laws with convex flux and random initial data. The Hopf–Lax formula induces a deterministic evolution of the law of the initial data. In a recent article, we derived a kinetic theory and Lax equations to describe the evolution of the law under the assumption that the initial datum is a spectrally negative Markov process. Here we show that: (i) the Lax equations are Hamiltonian and describe a principle of least action on the Markov group; (ii) the Lax equations are completely integrable and linearized via a loop-group factorization of operators; (iii) the associated zero-curvature equations can be solved via inverse scattering. Our results are rigorous for N-dimensional approximations of the Lax equations, and yield formulas for the limit N → ∞. The main observation is that the Lax equations and zero-curvature equations are a Markovian analog of known integrable systems (geodesic flow on Lie groups and the N-wave model respectively). This allows us to introduce a variety of methods from the theory of integrable systems.     

Peristaltic flow of a nanofluid in a non-uniform tube

The present analysis discusses the peristaltic flow of a nanofluid in a diverging tube. This is the first article on the peristaltic flow in nanofluids. The governing equations for nanofluid are modelled in cylindrical coordinates system. The flow is investigated in a wave frame of reference moving with velocity of the wave c. Temperature and nanoparticle equations are coupled so Homotopy perturbation method is used to calculate the solutions of temperature and nanoparticle equations, while exact solutions have been calculated for velocity profile and pressure gradient. The solution depends on Brownian motion number N _b , thermophoresis number N _t , local temperature Grashof number B _r and local nanoparticle Grashof number G _r . The effects of various emerging parameters are investigated for five different peristaltic waves. It is observed that the pressure rise decreases with the increase in thermophoresis number N _t . Increase in the Brownian motion parameter N _b and the thermophoresis parameter N _t temperature profile increases. Streamlines have been plotted at the end of the article.     

The Effects of Blowing and Suction on Double Diffusion by Mixed Convection over Inclined Permeable Surfaces

A boundary layer analysis is used to investigate the effect of lateral mass flux on mixed convection heat and mass transfer over inclined permeable surfaces in porous media. The conservation equations that govern the problem are reduced to a system of non-linear ordinary differential equations and then the resulting equations is solved by numerical method. The numerical results for heat and mass transfer in terms of Nusselt and Sherwood number are presented in x-y plots for the buoyancy ratio (N) and Lewis number (Le) with mass flux pammeter (Fw). The obtained results are validated against previously published results with on special case of the problem.     

Large-scale computational fluid dynamics by the finite element method

Solution methods are presented for the large systems of linear equations resulting from the implicit, coupled solution of the Navier-Stokes equations in three dimensions. Two classes of methods for such solution have been studied: direct and iterative methods. For direct methods, sparse matrix algorithms have been investigated and a Gauss elimination, optimized for vector-parallel processing, has been developed. Sparse matrix results indicate that reordering algorithms deteriorate for rectangular, i.e. M × M × N, grids in three dimensions as N gets larger than M. A new local nested dissection reordering scheme that does not suffer from these difficulties, at least in two dimensions, is presented. The vector-parallel Gauss elimination is very efficient for processing on today's supercomputers, achieving execution rates exceeding 2.3 Gflops the Cray YMP-8 and 9.2 Gflops on the NEC on SX3. For iterative methods, two approaches are developed. First, conjugate-gradient-like methods are studied and good results are achieved with a preconditioned conjugate gradient squared algorithm. Convergence of such a method being sensitive to the preconditioning, a hybrid viscosity method is adopted whereby the preconditioner has an artificial viscosity that is gradually lowered, but frozen at a level higher than the dissipation introduced in the physical equations. The second approach is a domain decomposition one in which overlapping domain and side-by-side methods are tested. For the latter, a Lagrange multiplier technique achieves reasonable rates of convergence.     

Fokker–Planck Equations for a Free Energy Functional or Markov Process on a Graph

The classical Fokker–Planck equation is a linear parabolic equation which describes the time evolution of the probability distribution of a stochastic process defined on a Euclidean space. Corresponding to a stochastic process, there often exists a free energy functional which is defined on the space of probability distributions and is a linear combination of a potential and an entropy. In recent years, it has been shown that the Fokker–Planck equation is the gradient flow of the free energy functional defined on the Riemannian manifold of probability distributions whose inner product is generated by a 2-Wasserstein distance. In this paper, we consider analogous matters for a free energy functional or Markov process defined on a graph with a finite number of vertices and edges. If N ≧ 2 is the number of vertices of the graph, we show that the corresponding Fokker–Planck equation is a system of N nonlinear ordinary differential equations defined on a Riemannian manifold of probability distributions. However, in contrast to stochastic processes defined on Euclidean spaces, the situation is more subtle for discrete spaces. We have different choices for inner products on the space of probability distributions resulting in different Fokker–Planck equations for the same process. It is shown that there is a strong connection but there are also substantial discrepancies between the systems of ordinary differential equations and the classical Fokker–Planck equation on Euclidean spaces. Furthermore, both systems of ordinary differential equations are gradient flows for the same free energy functional defined on the Riemannian manifolds of probability distributions with different metrics. Some examples are also discussed.     

Effect of thermo‐solutal stratification on recirculation flow patterns in a backward‐facing step channel flow

This paper presents results on the combined effect of thermo‐solutal buoyancy forces on the recirculatory flow behavior in a horizontal channel with backward‐facing step and the ensuing impact on heat and mass transfer phenomena. The governing equations for double diffusive mixed convection are represented in velocity–vorticity form of momentum equations, velocity Poisson equations, energy and concentration equations. Galerkin's finite‐element method has been employed to solve the governing equations. Recirculatory flow fields with heat and mass transfer are simulated for opposing and aiding thermo‐solutal buoyancy forces by assuming suitable boundary conditions for energy and concentration equations. The effect of Richardson number (0.1?Ri?10) and buoyancy ratio (?10?N?10) on the recirculation bubble and Nusselt and Sherwood numbers are studied in detail. For Richardson number greater than unity, distinct variations in the gradients of Nusselt number and Sherwood number with buoyancy ratio are observed for flow regimes with opposing and aiding buoyancy forces. Copyright © 2009 John Wiley & Sons, Ltd.     

Numerical simulation of 3D free surface flows,with multiple incompressible immiscible phases. Applications to impulse waves

A numerical method for the solution to the density‐dependent incompressible Navier–Stokes equations modeling the flow of N immiscible incompressible liquid phases with a free surface is proposed. It allows to model the flow of an arbitrary number of liquid phases together with an additional vacuum phase separated with a free surface. It is based on a volume‐of‐fluid approach involving N indicator functions (one per phase, identified by its density) that guarantees mass conservation within each phase. An additional indicator function for the whole liquid domain allows to treat boundary conditions at the interface between the liquid domain and a vacuum. The system of partial differential equations is solved by implicit operator splitting at each time step: first, transport equations are solved by a forward characteristics method on a fine Cartesian grid to predict the new location of each liquid phase; second, a generalized Stokes problem with a density‐dependent viscosity is solved with a FEM on a coarser mesh of the liquid domain. A novel algorithm ensuring the maximum principle and limiting the numerical diffusion for the transport of the N phases is validated on benchmark flows. Then, we focus on a novel application and compare the numerical and physical simulations of impulse waves, that is, waves generated at the free surface of a water basin initially at rest after the impact of a denser phase. A particularly useful application in hydraulic engineering is to predict the effects of a landslide‐generated impulse wave in a reservoir. Copyright © 2014 John Wiley & Sons, Ltd.     

The index of lyapunov stable fixed points in two dimensions

In this paper, we prove that a stable isolated fixed point of an orientation preserving local homeomorphism onR ₂ has fixed point index 1. We also give a number of applications to differential equations. In particular, we deduce that a number of existence methods for producing periodic solutions of differential equations in the plane always produce unstable solutions.     

Hydrodymagnetic three-dimensional flow over a stretching surface with heat and mass transfer

A general analysis has been developed to study the combined effect of the free convective heat and mass transfer on the steady three-dimensional laminar boundary layer flow over a stretching surface. The flow is subject to a transverse magnetic field normal to the plate. The governing three-dimensional partial differential equations for the present case are transformed into ordinary differential equation using three-dimensional similarity variables. The resulting equations, are solved numerically by applying a fifth order Runge-Kutta-Fehlberg scheme with the shooting technique. The effects of the Magnetic field Parameter M, buoyancy parameter N, Prandtl number Pr and Schmidt number Sc are examined on the velocity, temperature and concentration distributions. Numerical data for the skin-friction coefficients, Nusselt and Sherwood numbers have been tabulated for various parametric conditions. The results are compared with known from the literature.     

Continuous solutions of systems of nonlinear difference equations with continuous argument and their properties

We obtain sufficient conditions for the existence and uniqueness of continuous N-periodic solutions (N is a positive integer number) for a certain class of systems of nonlinear difference equations with continuous argument and study their properties. __________ Translated from Neliniini Kolyvannya, Vol. 10, No. 2, pp. 177–183, April–June, 2007.     

Unique Solutions to Hartree–Fock Equations for Closed Shell Atoms

In this paper we study the problem of uniqueness of solutions to the Hartree and Hartree–Fock equations of atoms. We show, for example, that the Hartree–Fock ground state of a closed shell atom is unique provided the atomic number Z is sufficiently large compared to the number N of electrons. More specifically, a two-electron atom with atomic number Z\geqq 35{Z\geqq 35} has a unique Hartree–Fock ground state given by two orbitals with opposite spins and identical spatial wave functions. This statement is wrong for some Z > 1, which exhibits a phase segregation.     

Combined effect of viscous dissipation and thermal radiation on fluid flows over a non-linearly stretched permeable wall

An analysis is presented for the steady non-linear viscous flow of an incompressible viscous fluid over a horizontal surface of variable temperature with a power-law velocity under the influences of suction/blowing, viscous dissipation and thermal radiation. Numerical results are illustrated by means of tables and graphs. The governing partial differential equations are converted into nonlinear ordinary differential equations by a similarity transformation. The effects of the stretching parameter n, suction/blowing parameter b, Prandtl number σ, Eckert number E_c(E_c ^* )E_{c}(E_{c}^{ *} ) and radiation parameter N _R are discussed. Two cases are studied, namely, (i) Prescribed surface temperature (PST case) and, (ii) Prescribed heat flux at the sheet (PHF case).     

Investigation of the Structure of the Set of Continuous Solutions of Systems of Linear Difference Equations with Continuous Argument

We obtain conditions for the existence of continuous and N-periodic solutions, where N is a positive integer number, for systems of linear difference equations with continuous argument and investigate the structure of the set of these solutions. __________ Translated from Neliniini Kolyvannya, Vol. 8, No. 3, pp. 351–359, July–September, 2005.     

Natural Convection Boundary-Layer Flow in a Porous Medium with Temperature-Dependent Boundary Conditions

The natural convection boundary-layer flow on a surface embedded in a fluid-saturated porous medium is discussed in the case when the wall heat flux is related to the wall temperature through a power-law variation. The flow within the porous medium is assumed to be described by Darcy’s law and the Boussinesq approximation is assumed for the density variations. Two cases are discussed, (i) stagnation-point flow and (ii) flow along a vertical surface. The possible steady states are considered first with the governing partial equations reduced to ordinary differential equations by similarity transformations and these latter equations further transformed to previously studied free-convection problems. This identifies values of the exponent N in the power-law wall temperature variation, N = 3/2 for stagnation-point flows and 3/2 ≤ N ≤ 3 for the vertical surface, where similarity solutions do not exist. Time development for stagnation-point flows is seen to depend on N, for N <  3/2 the steady state is approached at large times, for N ≥ 3/2 a singularity develops at finite time leading to thermal runaway. Numerical solutions for the vertical surface, where the temperature-dependent boundary condition becomes more significant as the solution develops, show that, for N < 3/2, the corresponding similarity solution is approached, whereas for N >  3/2 the solution breaks down at a finite distance along the surface.     

Analytical treatment on magnetohydrodynamic (MHD) flow and heat transfer due to a stretching hollow cylinder

This paper studied on magnetohydrodynamics flow and heat transfer outside a stretching cylinder. Momentum and energy equations are reduced using similarity transformation and converted into a system of ordinary differential equations which are solved analytically by the homotopy analysis method. The effects of the parameters involved, namely the magnetic parameter (M), Prandtl number (Pr) and Reynolds number (Re) on the velocity and temperature fields are investigated. The obtained results are valid for the whole solutions' domain with high accuracy. These methods can be easily extended to other linear and nonlinear equations and so can be found widely applicable in engineering and sciences. Copyright © 2009 John Wiley & Sons, Ltd.     

A Lagrangian vortex method for unbounded flows

A technique is presented for velocity calculations on the highly distorted node distributions typical of those found in Lagrangian vortex methods. The method solves the partial differential equation for streamfunction directly on the nodes, via a sparse, symmetric system of equations that can be solved using standard iterative solvers. When implemented in a triangulated vortex method, the technique gives computation times which scale as N^1.23, where N is the number of nodes. The computation scheme is derived for two‐dimensional problems and applied to the prediction of the evolution of perturbed multipolar vortices. Due to the numerical performance of the method, it has been possible to examine such evolution at higher and lower Reynolds numbers than have been considered in published numerical studies. Copyright © 2008 John Wiley & Sons, Ltd.     

Optimal prediction for moment models: crescendo diffusion and reordered equations

A direct numerical solution of the radiative transfer equation or any kinetic equation is typically expensive, since the radiative intensity depends on time, space and direction. An expansion in the direction variables yields an equivalent system of infinitely many moments. A fundamental problem is how to truncate the system. Various closures have been presented in the literature. We want to generally study the moment closure within the framework of optimal prediction, a strategy to approximate the mean solution of a large system by a smaller system, for radiation moment systems. We apply this strategy to radiative transfer and show that several closures can be re-derived within this framework, such as P _N , diffusion, and diffusion correction closures. In addition, the formalism gives rise to new parabolic systems, the reordered P _N equations, that are similar to the simplified P _N equations. Furthermore, we propose a modification to existing closures. Although simple and with no extra cost, this newly derived crescendo diffusion yields better approximations in numerical tests.     

Free convection from one thermal and solute source in a confined porous medium

This paper reports a numerical study of double diffusive natural convection in a vertical porous enclosure with localized heating and salting from one side. The physical model for the momentum conservation equation makes use of the Darcy equation, and the set of coupled equations is solved using the finite-volume methodology together with the deferred central difference scheme. An extensive series of numerical simulations is conducted in the range of −10 ⩽ N ⩽ + 10, 0 ⩽ R _t ⩽ 200, 10⁻² ⩽ Le ⩽ 200, and 0.125 ⩽ L ⩽ 0.875, where N, R _t , Le, and L are the buoyancy ratio, Darcy-modified thermal Rayleigh number, Lewis number, and the segment location. Streamlines, heatlines, masslines, isotherms, and iso-concentrations are produced for several segment locations to illustrate the flow structure transition from solutal-dominated opposing to thermal dominated and solutal-dominated aiding flows, respectively. The segment location combining with thermal Rayleigh number and Lewis number is found to influence the buoyancy ratio at which flow transition and flow reversal occurs. The computed average Nusselt and Sherwood numbers provide guidance for locating the heating and salting segment.     

Coupled heat and mass transfer in mixed convection over a vertical flat plate embedded in saturated porous media: PST/PSC or PHF/PMF

A boundary layer analysis is used to investigate the heat and mass transfer characteristics of mixed convection about a vertical flat plate embedded in a saturated porous medium under the coupled effects of thermal and mass diffusion. The plate is maintained at prescribed surface temperature/concentration (PST/PSC) or prescribed heat/mass flux (PHF/PMF). The nonsimilar governing equations are obtained by using a suitable transformation and solved by Keller box method. Numerical results for the local heat transfer rate and the local mass transfer rate are presented for various parameters. The local heat and mass transfer rates increase with increasing n and m and buoyancy parameter ξ. When buoyancy parameter ξ is very small (large) the value of local Nusselt and the local Sherwood number correspond with the pure forced (free) convection, respectively. Increasing buoyancy ratio N (or N ^*) increases the local heat and mass transfer rates. It is apparent that Lewis number has a pronounced effect on the local mass transfer rate than it does on the local heat transfer rate. Furthermore, increasing Lewis number decreases (increases) the local heat (mass) transfer rate. Received on 8 December 1997