Optimal prediction in molecular dynamics

Optimal prediction approximates the average solution of a large system of ordinary differential equations by a smaller system. We present how optimal prediction can be applied to a typical problem in the field of molecular dynamics, in order to reduce the number of particles to be tracked in the computations. We consider a model problem, which describes a surface coating process, and show how asymptotic methods can be employed to approximate the high dimensional conditional expectations, which arise in optimal prediction. The thus derived smaller system is compared to the original system in terms of statistical quantities, such as diffusion constants. The comparison is carried out by Monte-Carlo simulations, and it is shown under which conditions optimal prediction yields a valid approximation to the original system.Comment: 22 pages, 10 figure

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 study moment closure generally 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, e.g. $P_N$, 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.Comment: Revised version: 17 pages, 6 figures, presented at Workshop on Moment Methods in Kinetic Gas Theory, ETH Zurich, 2008 2 figures added, minor correction

Vortex Reconnection as the Dissipative Scattering of Dipoles

We propose a phenomenological model of vortex tube reconnection at high Reynolds numbers. The basic picture is that squeezed vortex lines, formed by stretching in the region of closest approach between filaments, interact like dipoles (monopole-antimonopole pairs) of a confining electrostatic theory. The probability of dipole creation is found from a canonical ensemble spanned by foldings of the vortex tubes, with temperature parameter estimated from the typical energy variation taking place in the reconnection process. Vortex line reshuffling by viscous diffusion is described in terms of directional transitions of the dipoles. The model is used to fit with reasonable accuracy experimental data established long ago on the symmetric collision of vortex rings. We also study along similar lines the asymmetric case, related to the reconnection of non-parallel vortex tubes.Comment: 8 pages, 3 postscript figure

Stochastic Perturbations in Vortex Tube Dynamics

A dual lattice vortex formulation of homogeneous turbulence is developed, within the Martin-Siggia-Rose field theoretical approach. It consists of a generalization of the usual dipole version of the Navier-Stokes equations, known to hold in the limit of vanishing external forcing. We investigate, as a straightforward application of our formalism, the dynamics of closed vortex tubes, randomly stirred at large length scales by gaussian stochastic forces. We find that besides the usual self-induced propagation, the vortex tube evolution may be effectively modeled through the introduction of an additional white-noise correlated velocity field background. The resulting phenomenological picture is closely related to observations previously reported from a wavelet decomposition analysis of turbulent flow configurations.Comment: 16 pages + 2 eps figures, REVTeX

An optimization principle for deriving nonequilibrium statistical models of Hamiltonian dynamics

A general method for deriving closed reduced models of Hamiltonian dynamical systems is developed using techniques from optimization and statistical estimation. As in standard projection operator methods, a set of resolved variables is selected to capture the slow, macroscopic behavior of the system, and the family of quasi-equilibrium probability densities on phase space corresponding to these resolved variables is employed as a statistical model. The macroscopic dynamics of the mean resolved variables is determined by optimizing over paths of these probability densities. Specifically, a cost function is introduced that quantifies the lack-of-fit of such paths to the underlying microscopic dynamics; it is an ensemble-averaged, squared-norm of the residual that results from submitting a path of trial densities to the Liouville equation. The evolution of the macrostate is estimated by minimizing the time integral of the cost function. The value function for this optimization satisfies the associated Hamilton-Jacobi equation, and it determines the optimal relation between the statistical parameters and the irreversible fluxes of the resolved variables, thereby closing the reduced dynamics. The resulting equations for the macroscopic variables have the generic form of governing equations for nonequilibrium thermodynamics, and they furnish a rational extension of the classical equations of linear irreversible thermodynamics beyond the near-equilibrium regime. In particular, the value function is a thermodynamic potential that extends the classical dissipation function and supplies the nonlinear relation between thermodynamics forces and fluxes

Meshfree finite differences for vector Poisson and pressure Poisson equations with electric boundary conditions

We demonstrate how meshfree finite difference methods can be applied to solve vector Poisson problems with electric boundary conditions. In these, the tangential velocity and the incompressibility of the vector field are prescribed at the boundary. Even on irregular domains with only convex corners, canonical nodal-based finite elements may converge to the wrong solution due to a version of the Babuska paradox. In turn, straightforward meshfree finite differences converge to the true solution, and even high-order accuracy can be achieved in a simple fashion. The methodology is then extended to a specific pressure Poisson equation reformulation of the Navier-Stokes equations that possesses the same type of boundary conditions. The resulting numerical approach is second order accurate and allows for a simple switching between an explicit and implicit treatment of the viscosity terms.Comment: 19 pages, 7 figure

GPU-Accelerated Large-Eddy Simulation of Turbulent Channel Flows

High performance computing clusters that are augmented with cost and power efficient graphics processing unit (GPU) provide new opportunities to broaden the use of large-eddy simulation technique to study high Reynolds number turbulent flows in fluids engineering applications. In this paper, we extend our earlier work on multi-GPU acceleration of an incompressible Navier-Stokes solver to include a large-eddy simulation (LES) capability. In particular, we implement the Lagrangian dynamic subgrid scale model and compare our results against existing direct numerical simulation (DNS) data of a turbulent channel flow at Reτ = 180. Overall, our LES results match fairly well with the DNS data. Our results show that the Reτ = 180 case can be entirely simulated on a single GPU, whereas higher Reynolds cases can benefit from a GPU cluster

Efficient Algorithm on a Non-staggered Mesh for Simulating Rayleigh-Benard Convection in a Box

An efficient semi-implicit second-order-accurate finite-difference method is described for studying incompressible Rayleigh-Benard convection in a box, with sidewalls that are periodic, thermally insulated, or thermally conducting. Operator-splitting and a projection method reduce the algorithm at each time step to the solution of four Helmholtz equations and one Poisson equation, and these are are solved by fast direct methods. The method is numerically stable even though all field values are placed on a single non-staggered mesh commensurate with the boundaries. The efficiency and accuracy of the method are characterized for several representative convection problems.Comment: REVTeX, 30 pages, 5 figure