Flow of evaporating, gravity-driven thin liquid films over topography

The effect of topography on the free surface and solvent concentration profiles of an evaporating thin film of liquid flowing down an inclined plane is considered. The liquid is assumed to be composed of a resin dissolved in a volatile solvent with the associated solvent concentration equation derived on the basis of the well-mixed approximation. The dynamics of the film is formulated as a lubrication approximation and the effect of a composition-dependent viscosity is included in the model. The resulting time-dependent, nonlinear, coupled set of governing equations is solved using a full approximation storage multigrid method. The approach is first validated against a closed-form analytical solution for the case of a gravity-driven, evaporating thin film flowing down a flat substrate. Analysis of the results for a range of topography shapes reveal that although a full-width, spanwise topography such as a step-up or a step-down does not affect the composition of the film, the same is no longer true for the case of localized topography, such as a peak or a trough, for which clear nonuniformities of the solvent concentration profile can be observed in the wake of the topography

The evolution of electron overdensities in magnetic fields

When a neutral gas impinges on a stationary magnetized plasma an enhancement in the ionization rate occurs when the neutrals exceed a threshold velocity. This is commonly known as the critical ionization velocity effect. This process has two distinct timescales: an ion–neutral collision time and electron acceleration time. We investigate the energization of an ensemble of electrons by their self-electric field in an applied magnetic field. The evolution of the electrons is simulated under different magnetic field and density conditions. It is found that electrons can be accelerated to speeds capable of electron impact ionization for certain conditions. In the magnetically dominated case the energy distribution of the excited electrons shows that typically 1% of the electron population can exceed the initial electrostatic potential associated with the unbalanced ensemble of electrons

Multigrid optimization for space-time discontinuous Galerkin discretizations of advection dominated flows

The goal of this research is to optimize multigrid methods for higher order accurate space-time discontinuous Galerkin discretizations. The main analysis tool is discrete Fourier analysis of two- and three-level multigrid algorithms. This gives the spectral radius of the error transformation operator which predicts the asymptotic rate of convergence of the multigrid algorithm. In the optimization process we therefore choose to minimize the spectral radius of the error transformation operator. We specifically consider optimizing h-multigrid methods with explicit Runge-Kutta type smoothers for second and third order accurate space-time discontinuous Galerkin finite element discretizations of the 2D advection-diffusion equation. The optimized schemes are compared with current h-multigrid techniques employing Runge-Kutta type smoothers. Also, the efficiency of h-, p- and hp-multigrid methods for solving the Euler equations of gas dynamics with a higher order accurate space-time DG method is investigated

Quantitative phase-field modeling of solidification at high Lewis number

A phase-field model of nonisothermal solidification in dilute binary alloys is used to study the variation of growth velocity, dendrite tip radius, and radius selection parameter as a function of Lewis number at fixed undercooling. By the application of advanced numerical techniques, we have been able to extend the analysis to Lewis numbers of order 10 000, which are realistic for metals. A large variation in the radius selection parameter is found as the Lewis number is increased from 1 to 10 000

Spontaneous deterministic side-branching behavior in phase-field simulations of equiaxed dendritic growth

The accepted view on dendritic side-branching is that side-branches grow as the result of selective amplification of thermal noise and that in the absence of such noise dendrites would grow without the development of side-arms. However, recently there has been renewed speculation about dendrites displaying deterministic side-branching [see, e.g., M. E. Glicksman, Metall. Mater. Trans A 43, 391 (2012)]. Generally, numerical models of dendritic growth, such as phase-field simulation, have tended to display behaviour which is commensurate with the former view, in that simulated dendrites do not develop side-branches unless noise is introduced into the simulation. However, here, we present simulations that show that under certain conditions deterministic side-branching may occur. We use a model formulated in the thin interface limit and a range of advanced numerical techniques to minimise the numerical noise introduced into the solution, including a multigrid solver. Spontaneous side-branching seems to be favoured by high undercoolings and by intermediate values of the capillary anisotropy, with the most branched structures being obtained for an anisotropy strength of 0.03. From an analysis of the tangential thermal gradients on the solid-liquid interface, the mechanism for side-branching appears to have some similarities with the deterministic model proposed by Glicksman

Particle-Particle, Particle-Scaling function (P3S) algorithm for electrostatic problems in free boundary conditions

An algorithm for fast calculation of the Coulombic forces and energies of point particles with free boundary conditions is proposed. Its calculation time scales as N log N for N particles. This novel method has lower crossover point with the full O(N^2) direct summation than the Fast Multipole Method. The forces obtained by our algorithm are analytical derivatives of the energy which guarantees energy conservation during a molecular dynamics simulation. Our algorithm is very simple. An MPI parallelised version of the code can be downloaded under the GNU General Public License from the website of our group.Comment: 19 pages, 11 figures, submitted to: Journal of Chemical Physic

Simulation of transient energy distributions in sub-ns streamer formation

Breakdown and streamer formation is simulated in atmospheric pressure nitrogen for a 2D planar electrode system. A PIC code with multigrid potential solver is used to simulate the evolution of the non-equilibrium ionization front on sub-nanosecond timescales. The ion and electron energy distributions are computed, accounting for the inclusion of inelastic scattering of electrons, and collisionally excited metastable production and ionization. Of particular interest is the increased production of metastable and low-energy ions and electrons when the applied field is reversed during the progress of the ionization front, giving insight into the improved species yields in nanosecond pulsed systems

Prediction of the operating point of dendrites growing under coupled thermosolutal control at high growth velocity

We use a phase-field model for the growth of dendrites in dilute binary alloys under coupled thermosolutal control to explore the dependence of the dendrite tip velocity and radius of curvature upon undercooling, Lewis number (ratio of thermal to solutal diffusivity), alloy concentration, and equilibrium partition coefficient. Constructed in the quantitatively valid thin-interface limit, the model uses advanced numerical techniques such as mesh adaptivity, multigrid, and implicit time stepping to solve the nonisothermal alloy solidification problem for material parameters that are realistic for metals. From the velocity and curvature data we estimate the dendrite operating point parameter σ*. We find that σ* is nonconstant and, over a wide parameter space, displays first a local minimum followed by a local maximum as the undercooling is increased. This behavior is contrasted with a similar type of behavior to that predicted by simple marginal stability models to occur in the radius of curvature, on the assumption of constant σ*

First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent

Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such a continuum approach in a DFT framework, using plane-waves basis sets and periodic boundary conditions. Our work stems from a recent model designed for Car-Parrinello simulations of quantum solutes in a dielectric medium [J. Chem. Phys. 124, 74103 (2006)], for which the permittivity of the solvent is defined as a function of the electronic density of the solute. This strategy turns out to be inadequate for systems extended in two dimensions, by introducing new term in the Kohn-Sham potential which becomes unphysically large at the interfacial region, seriously affecting the convergence. If the dielectric medium is properly redefined as a function of the atomic coordinates, a good convergence is obtained and the constant of motion is conserved during the molecular dynamics simulations. Moreover, a significant gain in efficiency can be achieved if the simulation box is partitioned in two, solving the Poisson problem separately for the "dry" region using fast Fourier transforms, and for the solvated or "wet" region using a multigrid method. Eventually both solutions are combined in a self-consistent procedure, and in this way Car-Parrinello molecular dynamics simulations of solid-liquid interfaces can be performed at a very moderate computational cost. This scheme is employed to investigate the acid-base equilibrium at the TiO2-water interface.Comment: 36 pages, 7 figure