arXiv subjects

Alexander J. Wagner

Publications and source records attributed to Alexander J. Wagner.

35 records · Page 2Linked to original sources

arXiv2019

Multicomponent Flow on Curved Surfaces: A Vielbein Lattice Boltzmann Approach

We develop and implement a novel lattice Boltzmann scheme to study multicomponent flows on curved surfaces, coupling the continuity and Navier-Stokes equations with the Cahn-Hilliard equation to track the evolution of the binary fluid interfaces. Standard lattice Boltzmann method relies on regular Cartesian grids, which makes it generally unsuitable to study flow problems on curved surfaces. To alleviate this limitation, we use a vielbein formalism to write down the Boltzmann equation on an arbitrary geometry, and solve the evolution of the fluid distribution functions using a finite difference method. Focussing on the torus geometry as an example of a curved surface, we demonstrate drift motions of fluid droplets and stripes embedded on the surface of a torus. Interestingly, they migrate in opposite directions: fluid droplets to the outer side while fluid stripes to the inner side of the torus. For the latter we demonstrate that the global minimum configuration is unique for small stripe widths, but it becomes bistable for large stripe widths. Our simulations are also in agreement with analytical predictions for the Laplace pressure of the fluid stripes, and their damped oscillatory motion as they approach equilibrium configurations, capturing the corresponding decay timescale and oscillation frequency. Finally, we simulate the coarsening dynamics of phase separating binary fluids in the hydrodynamics and diffusive regimes for tori of various shapes, and compare the results against those for a flat two-dimensional surface. Our lattice Boltzmann scheme can be extended to other surfaces and coupled to other dynamical equations, opening up a vast range of applications involving complex flows on curved geometries.

physics.comp-ph↗

arXiv2019

Validity of the Molecular-Dynamics-Lattice-Gas Global Equilibrium Distribution Function

The MDLG method establishes a direct link between a lattice-gas method and the coarse-graining of a Molecular Dynamics approach. Due to its connection to Molecular Dynamics, the MDLG rigorously recovers the hydrodynamics and allows to validate the behavior of the lattice-gas or lattice-Boltzmann methods directly without using the standard kinetic theory approach. In this paper, we show that the analytical definition of the equilibrium distribution function remains valid even for very high volume fractions.

physics.comp-ph↗

arXiv2018

Lattice Boltzmann simulation of mixtures with multicomponent van der Waals equation of state

We developed a general framework for simulating multicomponent and multiphase systems using the lattice Boltzmann framework. Despite the fact that there is no restriction on the number of components in principle, in this article we focus an application to two-component mixtures, but we also demonstrate that the algorighm works for larger numbers of components. To validate our algorithm we separately minimized this underlying free energy to generate theoretical phase diagrams for mixtures of fluids with a van der Waals-like free energy. All the theoretical phase diagrams are well recovered by our lattice Boltzmann method.

cond-mat.soft↗

arXiv2017

Integer Lattice Gas with Monte Carlo collision operator recovers the entropic lattice Boltzmann method with Poisson distributed fluctuations

We are examining a new kind of lattice gas that closely resembles modern lattice Boltzmann methods. This new kind of lattice gas, that we call a Monte Carlo Lattice Gas, has interesting properties that shed light on the origin of the multi-relaxation time collision operator and it derives the equilibrium distribution for entropic lattice Boltzmann. Furthermore these lattice gas methods have Galilean invariant fluctuations given by a Poisson statistics, giving further insight into the properties that we should expect for fluctuating lattice Boltzmann methods.

physics.comp-ph↗

arXiv2017

Fourth-order analysis of a diffusive lattice Boltzmann method for barrier coatings

We examine the applicability of diffusive lattice Boltzmann methods to simulate the fluid transport through barrier coatings, finding excellent agreement between simulations and analytical predictions for standard parameter choices. To examine more interesting non-Fickian behavior and multiple layers of different coatings, it becomes necessary to explore a wider range of parameters. However, such a range of parameters exposes deficiencies in such an implementation. To investigate these discrepancies, we examine the form of higher-order terms in the hydrodynamic limit of our lattice Boltzmann method. We identify these corrections to fourth order and validate these predictions with high accuracy. However, it is observed that the validated correction terms do not fully explain the bulk of observed error. This error was instead caused by the standard finite boundary conditions for the contact of the coating with the imposed environment. We identify a self-consistent form of these boundary conditions for which these errors are dramatically reduced. The instantaneous switching used as a boundary condition for the barrier problem proves demanding enough that any higher-order corrections meaningfully contribute for a small range of parameters. There is a large parameter space where the agreement between simulations and analytical predictions even in the second-order form are below 0.1%, making further improvements to the algorithm unnecessary for such an application.

physics.comp-ph↗

arXiv2017

Lattice Gas with Molecular Dynamics Collision Operator

We introduce a lattice gas implementation that is based on coarse-graining a Molecular Dynamics (MD) simulation. Such a lattice gas is similar to standard lattice gases, but its collision operator is informed by an underlying MD simulation. This can be considered an optimal lattice gas implementation because it allows for the representation of any system that can be simulated with MD. We show here that equilibrium behavior of the popular lattice Boltzmann algorithm is consistent with this optimal lattice gas. This comparison allows us to make a more accurate identification of the expressions for temperature and pressure in lattice Boltzmann simulations which turn out to be related not only to the physical temperature and pressure but also to the lattice discretization. We show that for any spatial discretization we need to choose a particular temporal discretization to recover the lattice Boltzmann equilibrium.

physics.comp-ph↗

arXiv2017

Optimizing coating performance for diffusion under cyclic moisture exposure

Fickian diffusion is often used to model moisture transport through barrier coatings, where the goal is to protect an underlying substrate from the onset of corrosion caused by buildup of water or other aggressive species. Such coatings are often exposed to cyclic moisture, either in laboratory testing or in service due to natural environmental fluctuations. In this paper, we use lattice Boltzmann numerical techniques to investigate the effects of reservoir cycling on moisture propagation and concentration at the substrate where corrosion onset occurs. We examine both the simple case of constant diffusivity, representing idealized Fickian diffusion, and diffusivity that depends on concentration via either a step or linear function, representing polymer network swelling. The use of a coating subject to swelling is shown to lead to highly variable equilibrium behavior. We show that the nature of the functional diffusivity has large effects on water concentration at the substrate, and has implications for material design and analysis to avoid corrosion.

physics.app-ph↗

arXiv2016

A Fluctuating Lattice Boltzmann Method for the Diffusion Equation

We derive a fluctuating lattice Boltzmann method for the diffusion equation. The derivation removes several shortcomings of previous derivations for fluctuating lattice Boltzmann methods for hydrodynamic systems. The comparative simplicity of this diffusive system highlights the basic features of this first exact derivation of a fluctuating lattice Boltzmann method.

physics.comp-ph↗

arXiv2006

Electrostatic interactions across a charged lipid bilayer

We present theoretical work in which the degree of electrostatic coupling across a charged lipid bilayer in aqueous solution is analyzed on the basis of nonlinear Poisson-Boltzmann theory. In particular, we consider the electrostatic interaction of a single, large macroion with the two apposed leaflets of an oppositely charged lipid bilayer where the macroion is allowed to optimize its distance to the membrane. Three regimes are identified: a weak and a high macroion charge regime, separated by a regime of close macroion-membrane contact for intermediate charge densities. The corresponding free energies are used to estimate the degree of electrostatic coupling in a lamellar cationic lipid-DNA complex. That is, we calculate to what extent the one-dimensional DNA arrays in a sandwich-like lipoplex interact across the cationic membranes. We find that, in spite of the low dielectric constant inside a lipid membranes, there can be a significant electrostatic contribution to the experimentally observed cross-bilayer orientational ordering of the DNA arrays. Our approximate analytical model is complemented and supported by numerical calculations of the electrostatic potentials and free energies of the lamellar lipoplex geometry. To this end, we solve the nonlinear Poisson-Boltzmann equation within a unit cell of the lamellar lipoplex using a new lattice Boltzmann method.

cond-mat.soft↗

arXiv2002

Spurious velocities in lattice Boltzmann

Stationary droplets simulated by multi-phase lattice Boltzmann methods lead to spurious velocities around them. In this article I report the origin of these spurious velocities for one example and show how they can be avoided.

cond-mat.soft↗

arXiv2001

Derivation of a non-objective Oldroyd model from the Boltzmann equation

I calculate the hydrodynamic limit of the BGK approximation of the Boltzmann equation for the case of a long stress relaxation time and find that the stress obeys a viscoelastic constitutive equation. The constitutive equation is different from standard constitutive equations used for polymeric liquids in that it is not ``objective'' because inertial effects are important. I calculate the exact solution for the stresses for simple shear flow and elongational flow.

cond-mat.stat-mech↗

arXiv2001

Lees-Edwards boundary conditions for lattice Boltzmann

Lees Edwards boundary conditions (LEbc) for Molecular Dynamics simulations are an extension of the well known periodic boundary conditions and allow the simulation of bulk systems in a simple shear flow. We show how the idea of LEbc can be implemented in lattice Boltzmann simulations and how LEbc can be used to overcome the problem of a maxinum shear rate that is limited to less than 1/Ly (with Ly the transverse system size) in traditional lattice Boltzmann implementations of shear flow.

cond-mat.soft↗

arXiv2001

Binary fluid demixing: The crossover region

By performing lattice Boltzmann simulations of a binary mixture, we scrutinize the dynamical scaling hypothesis for the spinodal decomposition of binary mixtures for the crossover region, i.e. the region of parameters in the growth curve where neither inertia nor viscous forces dominate the coarsening process. Our results give no evidence for a breakdown of scaling in this region, as might arise if the process were limited by molecular scale physics at the point of fluid pinch-off between domains. A careful data analysis allows us to refine previous estimates on the width of the crossover region which is somewhat narrower than previously reported.

cond-mat.soft↗

arXiv2001

Phase ordering of two-dimensional symmetric binary fluids: a droplet scaling state

The late-stage phase ordering, in $d=2$ dimensions, of symmetric fluid mixtures violates dynamical scaling. We show however that, even at 50/50 volume fractions, if an asymmetric droplet morphology is initially present then this sustains itself, throughout the viscous hydrodynamic regime, by a `coalescence-induced coalescence' mechanism. Scaling is recovered (with length scale $l \sim t$, as in $d=3$). The crossover to the inertial hydrodynamic regime is delayed even longer than in $d=3$; on entering it, full symmetry is finally restored and we find $l\sim t^{2/3}$, regardless of the initial state.

cond-mat.soft↗

arXiv1998

An H-Theorem for the Lattice Boltzmann Approach to Hydrodynamics

The lattice Boltzmann equation can be viewed as a discretization of the continuous Boltzmann equation. Because of this connection it has long been speculated that lattice Boltzmann algorithms might obey an H-theorem. In this letter we prove that usual nine-velocity models do not obey an H-theorem but models that do obey an H-theorem can be constructed. We consider the general conditions a lattice Boltzmann scheme must satisfy in order to obey an H-theorem and show why on a lattice, unlike the continuous case, dynamics that decrease an H-functional do not necessarily lead to a unique ground state.

cond-mat.stat-mech↗

arXiv1997

Breakdown of scale-invariance in the coarsening of phase-separating binary fluids

We present evidence, based on lattice Boltzmann simulations, to show that the coarsening of the domains in phase separating binary fluids is not a scale-invariant process. Moreover we emphasise that the pathway by which phase separation occurs depends strongly on the relation between diffusive and hydrodynamic time scales.

cond-mat.soft↗

arXiv1997

Effect of shear on droplets in a binary mixture

In this article we use a lattice-Boltzmann simulation to examine the effects of shear flow on a equilibrium droplet in a phase separated binary mixture. We find that large drops break up as the shear is increased but small drops dissolve. We also show how the tip-streaming, observed for deformed drops, leads to a state of dynamic equilibrium.

cond-mat.soft↗