Entropic Lattice Boltzmann Method for Moving and Deforming Geometries in Three Dimensions

Entropic lattice Boltzmann methods have been developed to alleviate intrinsic stability issues of lattice Boltzmann models for under-resolved simulations. Its reliability in combination with moving objects was established for various laminar benchmark flows in two dimensions in our previous work Dorschner et al. [11] as well as for three dimensional one-way coupled simulations of engine-type geometries in Dorschner et al. [12] for flat moving walls. The present contribution aims to fully exploit the advantages of entropic lattice Boltzmann models in terms of stability and accuracy and extends the methodology to three-dimensional cases including two-way coupling between fluid and structure, turbulence and deformable meshes. To cover this wide range of applications, the classical benchmark of a sedimenting sphere is chosen first to validate the general two-way coupling algorithm. Increasing the complexity, we subsequently consider the simulation of a plunging SD7003 airfoil at a Reynolds number of Re = 40000 and finally, to access the model's performance for deforming meshes, we conduct a two-way coupled simulation of a self-propelled anguilliform swimmer. These simulations confirm the viability of the new fluid-structure interaction lattice Boltzmann algorithm to simulate flows of engineering relevance.Comment: submitted to Journal of Computational Physic

Automated design of minimum drag light aircraft fuselages and nacelles

The constrained minimization algorithm of Vanderplaats is applied to the problem of designing minimum drag faired bodies such as fuselages and nacelles. Body drag is computed by a variation of the Hess-Smith code. This variation includes a boundary layer computation. The encased payload provides arbitrary geometric constraints, specified a priori by the designer, below which the fairing cannot shrink. The optimization may include engine cooling air flows entering and exhausting through specific port locations on the body

Stochastic Chemical Reactions in Micro-domains

Traditional chemical kinetics may be inappropriate to describe chemical reactions in micro-domains involving only a small number of substrate and reactant molecules. Starting with the stochastic dynamics of the molecules, we derive a master-diffusion equation for the joint probability density of a mobile reactant and the number of bound substrate in a confined domain. We use the equation to calculate the fluctuations in the number of bound substrate molecules as a function of initial reactant distribution. A second model is presented based on a Markov description of the binding and unbinding and on the mean first passage time of a molecule to a small portion of the boundary. These models can be used for the description of noise due to gating of ionic channels by random binding and unbinding of ligands in biological sensor cells, such as olfactory cilia, photo-receptors, hair cells in the cochlea.Comment: 33 pages, Journal Chemical Physic

Langevin Trajectories between Fixed Concentrations

We consider the trajectories of particles diffusing between two infinite baths of fixed concentrations connected by a channel, e.g. a protein channel of a biological membrane. The steady state influx and efflux of Langevin trajectories at the boundaries of a finite volume containing the channel and parts of the two baths is replicated by termination of outgoing trajectories and injection according to a residual phase space density. We present a simulation scheme that maintains averaged fixed concentrations without creating spurious boundary layers, consistent with the assumed physics

Enhanced electron correlations at the SrxCa1-xVO3 surface

We report hard x-ray photoemission spectroscopy measurements of the electronic structure of the prototypical correlated oxide SrxCa1-xVO3. By comparing spectra recorded at different excitation energies, we show that 2.2 keV photoelectrons contain a substantial surface component, whereas 4.2 keV photoelectrons originate essentially from the bulk of the sample. Bulk-sensitive measurements of the O 2p valence band are found to be in good agreement with ab initio calculations of the electronic structure, with some modest adjustments to the orbital-dependent photoionization cross sections. The evolution of the O 2p electronic structure as a function of the Sr content is dominated by A-site hybridization. Near the Fermi level, the correlated V 3d Hubbard bands are found to evolve in both binding energy and spectral weight as a function of distance from the vacuum interface, revealing higher correlation at the surface than in the bulk

Particles on Demand for Kinetic Theory

A novel formulation of fluid dynamics as a kinetic theory with tailored, on-demand constructed particles removes restrictions on flow speed and temperature as compared to its predecessors, the lattice Boltzmann methods and their modifications. In the new kinetic theory, discrete particles are determined by a rigorous limit process which avoids ad hoc assumptions about their velocities. Classical benchmarks for incompressible and compressible flows demonstrate that the proposed discrete-particles kinetic theory opens up an unprecedented wide domain of applications for computational fluid dynamics