Three-dimensional,fully adaptive simulations of phase-field fluid models

We present an efficient numerical methodology for the 3D computation of incompressible multi-phase flows described by conservative phase-field models. We focus here on the case of density matched fluids with different viscosity (Model H). The numerical method employs adaptive mesh refinements (AMR) in concert with an efficient semi-implicit time discretization strategy and a linear, multi-level multigrid to relax high order stability constraints and to capture the flow’s disparate scales at optimal cost. Only five linear solvers are needed per time-step. Moreover, all the adaptive methodology is constructed from scratch to allow a systematic investigation of the key aspects of AMR in a conservative, phase-field setting. We validate the method and demonstrate its capabilities and efficacy with important examples of drop deformation, Kelvin–Helmholtz instability, and flow-induced drop coalescence.     

Energy law preserving C finite element schemes for phase field models in two-phase flow computations

We use the idea in [33] to develop the energy law preserving method and compute the diffusive interface (phase-field) models of Allen–Cahn and Cahn–Hilliard type, respectively, governing the motion of two-phase incompressible flows. We discretize these two models using a C⁰ finite element in space and a modified midpoint scheme in time. To increase the stability in the pressure variable we treat the divergence free condition by a penalty formulation, under which the discrete energy law can still be derived for these diffusive interface models. Through an example we demonstrate that the energy law preserving method is beneficial for computing these multi-phase flow models. We also demonstrate that when applying the energy law preserving method to the model of Cahn–Hilliard type, un-physical interfacial oscillations may occur. We examine the source of such oscillations and a remedy is presented to eliminate the oscillations. A few two-phase incompressible flow examples are computed to show the good performance of our method.     

Phase-Field Modelling in Extractive Metallurgy

The phase-field method has already proven its usefulness to simulate microstructural evolution for several applications, e.g., during solidification, solid-state phase transformations, fracture, etc. This wide variety of applications follows from its diffuse-interface approach. Moreover, it is straightforward to take different driving forces into account. The purpose of this paper is to give an introduction to the phase-field modelling technique with particular attention for models describing phenomena important in extractive metallurgy. The concept of diffuse interfaces, the phase-field variables, the thermodynamic driving force for microstructure evolution and the phase-field equations are discussed. Some of the possibilities to solve the equations describing microstructural evolution are also described, followed by possibilities to make the phase-field models quantitative and the phase-field modelling of the microstructural phenomena important in extractive metallurgy, i.e., multiphase field models. Finally, this paper illustrates how the phase-field method can be applied to simulate several processes taking place in extractive metallurgy and how the models can contribute to the further development or improvement of these processes.     

Phase-field study of free growth in a channel: from thermal to chemical solidification

The thermal and the chemical phase-field models for free growth in a two-dimensional channel are both studied in their one-sided version for which diffusion only occurs in the liquid. We compare the steady state fingers obtained in our phase-field simulations with the results of boundary integral techniques available in the literature. The excellent agreement found between both methods provides a valuable benchmark of the one-sided thin-interface phase model which makes use of an antitrapping current. Coexistence of several steady states predicted by the Green’s function calculations is also recovered. The dynamical stability of two competing modes (symmetric and asymmetric finger) is studied and the extension of their respective basins of attraction is evaluated. General implications of our results for a large class of isotropic systems are discussed.     

Statistical characterization of an ensemble of functional neural networks

The Ginzburg-Landau free energy functional with two order parameters has been widely used to describe surfactant adsorption phenomena at the interface between two immiscible fluids such as oil and water. To model surfactant adsorption, additional surfactant related terms are added to the original free energy functional which models an immiscible binary mixture. In this paper, we present a detailed comparison of phase-field models for an immiscible binary mixture with surfactant. In particular, we investigate the effects of mathematical model parameters on equilibrium surfactant profile across the interface between the immiscible binary mixture. Most previous models have severe time-step constraints due to the nonlinear coupling of order parameters. To solve these stability problems, we propose a special case of these models which allows the use of a much larger time-step size. We also apply a type of unconditionally gradient stable scheme and a fast multigrid method to solve the proposed model efficiently and accurately.     

Toward an extremum characterization of kinetic stability

In this paper the Hamiltonian Action-based stability ideas of Routh are combined with Trefftz's variational formulation of the adjacent configuration method of static buckling into a comprehensive time-integral-of-energy-based extremum criterion of kinetic stability. Specifically, if the action functional along a fundamental path is a minimum for an arbitrarily long time interval of integration then the path is unstable, whereas if it ceases to do so at some point, then the path is stable up to that point; this latter leads to a direct method for approximate stability limit calculations. Some relevant analytical tools are also discussed, and finally applications of the criteria to the stability of equilibrium, and that of the steady state of Duffing's (cubic and harmonically-forced) oscillator are presented.     

Quantitative phase-field approach for simulating grain growth in anisotropic systems with arbitrary inclination and misorientation dependence

A phase-field approach for quantitative simulations of grain growth in anisotropic systems is introduced, together with a new methodology to derive appropriate model parameters that reproduce given misorientation and inclination dependent grain boundary energy and mobility in the simulations. The proposed model formulation and parameter choice guarantee a constant diffuse interface width and consequently give high controllability of the accuracy in grain growth simulations.     

A lattice Boltzmann equation for diffusion

The formulation of lattice gas automata (LGA) for given partial differential equations is not straightforward and still requires some sort of magic. Lattice Boltzmann equation (LBE) models are much more flexible than LGA because of the freedom in choosing equilibrium distributions with free parameters which can be set after a multiscale expansion according to certain requirements. Here a LBE is presented for diffusion in an arbitrary number of dimensions. The model is probably the simplest LBE which can be formulated. It is shown that the resulting algorithm with relaxation parameter =1 is identical to an explicit finite-difference (EFD) formulation at its stability limit. Underrelaxation (0<<1) allows stable integration beyond the stability limit of EFD. The time step of the explicit LBE integration is limited by accuracy and not by stability requirements.     

The Phase-Field Method in the Sharp-Interface Limit: A Comparison between Model Potentials

The phase-field (PF) method for solidification phenomena is an open formulation based on a free-energy functional. Two common choices for the PF potential, here referred to briefly as the Caginalp and Kobayashi models, are compared with respect to their numeric results within the classical sharp-interface limit. Both qualitative and quantitative behavior are addressed, and an assessment of the computational effort required to approximate a sharp-interface problem is made. It is shown that the specific form of the free-energy potential does have a strong influence on the convergence of the PF results to their sharp-interface limit. Compliance of the PF solutions with the linear kinetic model for the interface temperature is also investigated. A simple one-dimensional solidification problem in the presence of kinetic undercooling is solved by the PF model and also by a deforming grid method. Our results support the view that, if care is exercised in formulating the phase–temperature coupling, there is a high degree of confidence in using the PF method for the numerical modeling of general solidification phenomena.     

Bridging the phase-field and phase-field crystal approaches for anisotropic material systems

In this paper the amplitude representation of the anisotropic phase-field crystal (APFC) model recently proposed as a generalized model for isotropic as well as anisotropic crystal lattice systems is developed. The relationship between the amplitude equations and the standard phase-field model for solidification of pure substances with elasticity effects is derived which provide an explicit connection between the phase-field and APFC models. On the one hand we present a computationally more efficient model and highlight its potential as a bridge between the PFC and phase-field models with anisotropic interface energies and kinetics on the other hand.     

Wave Simulation in Frozen Porous Media

We propose a numerical algorithm for simulation of wave propagation in frozen porous media, where the pore space is filled with ice and water. The model, based on a Biot-type three-phase theory, predicts three compressional waves and two shear waves and models the attenuation level observed in rocks. Attenuation is modeled with exponential relaxation functions which allow a differential formulation based on memory variables. The wavefield is obtained using a grid method based on the Fourier differential operator and a Runge–Kutta time-integration algorithm. Since the presence of slow quasistatic modes makes the differential equations stiff, a time-splitting integration algorithm is used to solve the stiff part analytically. The modeling is second-order accurate in the time discretization and has spectral accuracy in the calculation of the spatial derivatives.     

A numerical algorithm for the solution of a phase-field model of polycrystalline materials

We describe an algorithm for the numerical solution of a phase-field model (PFM) of microstructure evolution in polycrystalline materials. The PFM system of equations includes a local order parameter, a quaternion representation of local orientation and a species composition parameter. The algorithm is based on the implicit integration of a semidiscretization of the PFM system using a backward difference formula (BDF) temporal discretization combined with a Newton–Krylov algorithm to solve the nonlinear system at each time step. The BDF algorithm is combined with a coordinate-projection method to maintain quaternion unit length, which is related to an important solution invariant. A key element of the Newton–Krylov algorithm is the selection of a preconditioner to accelerate the convergence of the Generalized Minimum Residual algorithm used to solve the Jacobian linear system in each Newton step. Results are presented for the application of the algorithm to 2D and 3D examples.     

Wetting on nanorough surfaces

We present in this Letter a free-energy approach to the dynamics of a fluid near a nanostructured surface. The model accounts both for the static phase equilibrium in the vicinity of the surface (wetting angles, Cassie-Wenzel transition) and the dynamical properties like liquid slippage at the boundary. This method bridges the gap between phenomenological phase-field approaches and more macroscopic lattice-Boltzmann models.     

A boundary integral method for simulating the dynamics of inextensible vesicles suspended in a viscous fluid in 2D

We present a new method for the evolution of inextensible vesicles immersed in a Stokesian fluid. We use a boundary integral formulation for the fluid that results in a set of nonlinear integro-differential equations for the vesicle dynamics. The motion of the vesicles is determined by balancing the non-local hydrodynamic forces with the elastic forces due to bending and tension. Numerical simulations of such vesicle motions are quite challenging. On one hand, explicit time-stepping schemes suffer from a severe stability constraint due to the stiffness related to high-order spatial derivatives and a milder constraint due to a transport-like stability condition. On the other hand, an implicit scheme can be expensive because it requires the solution of a set of nonlinear equations at each time step. We present two semi-implicit schemes that circumvent the severe stability constraints on the time step and whose computational cost per time step is comparable to that of an explicit scheme. We discretize the equations by using a spectral method in space, and a multistep third-order accurate scheme in time. We use the fast multipole method (FMM) to efficiently compute vesicle–vesicle interaction forces in a suspension with a large number of vesicles. We report results from numerical experiments that demonstrate the convergence and algorithmic complexity properties of our scheme.     

Numerical methods for solving one-dimensional cochlear models in the time domain

In this article, a robust numerical solution method for one-dimensional (1-D) cochlear models in the time domain is presented. The method has been designed particularly for models with a cochlear partition having nonlinear and active mechanical properties. The model equations are discretized with respect to the spatial variable by means of the principle of Galerkin to yield a system of ordinary differential equations in the time variable. To solve this system, several numerical integration methods concerning stability and computational performance are compared. The selected algorithm is based on a variable step size fourth-order Runge-Kutta scheme; it is shown to be both more stable and much more efficient than previously published numerical solution techniques.     

Explicit multi-symplectic extended leap-frog methods for Hamiltonian wave equations

In this paper, we study the integration of Hamiltonian wave equations whose solutions have oscillatory behaviors in time and/or space. We are mainly concerned with the research for multi-symplectic extended Runge–Kutta–Nyström (ERKN) discretizations and the corresponding discrete conservation laws. We first show that the discretizations to the Hamiltonian wave equations using two symplectic ERKN methods in space and time respectively lead to an explicit multi-symplectic integrator (Eleap-frogI). Then we derive another multi-symplectic discretization using a symplectic ERKN method in time and a symplectic partitioned Runge–Kutta method, which is equivalent to the well-known Störmer–Verlet method in space (Eleap-frogII). These two new multi-symplectic schemes are extensions of the leap-frog method. The numerical stability and dispersive properties of the new schemes are analyzed. Numerical experiments with comparisons are presented, where the two new explicit multi-symplectic methods and the leap-frog method are applied to the linear wave equation and the Sine–Gordon equation. The numerical results confirm the superior performance and some significant advantages of our new integrators in the sense of structure preservation.     

A high-order spectral deferred correction strategy for low Mach number flow with complex chemistry

We present a fourth-order finite-volume algorithm in space and time for low Mach number reacting flow with detailed kinetics and transport. Our temporal integration scheme is based on a Multi-Implicit Spectral Deferred Correction (MISDC) strategy that iteratively couples advection, diffusion, and reactions evolving subject to a constraint. Our new approach overcomes a stability limitation of our previous second-order method encountered when trying to incorporate higher-order polynomial representations of the solution in time to increase accuracy. We have developed a new iterative scheme that naturally fits within our MISDC framework and allows us to conserve mass and energy while simultaneously satisfying the equation of state. We analyse the conditions for which the iterative schemes are guaranteed to converge to the fixed point solution. We present numerical examples illustrating the performance of the new method on premixed hydrogen, methane, and dimethyl ether flames.     

Modelling two-phase flow in porous media at the pore scale using the volume-of-fluid method

We present a stable numerical scheme for modelling multiphase flow in porous media, where the characteristic size of the flow domain is of the order of microns to millimetres. The numerical method is developed for efficient modelling of multiphase flow in porous media with complex interface motion and irregular solid boundaries. The Navier–Stokes equations are discretised using a finite volume approach, while the volume-of-fluid method is used to capture the location of interfaces. Capillary forces are computed using a semi-sharp surface force model, in which the transition area for capillary pressure is effectively limited to one grid block. This new formulation along with two new filtering methods, developed for correcting capillary forces, permits simulations at very low capillary numbers and avoids non-physical velocities. Capillary forces are implemented using a semi-implicit formulation, which allows larger time step sizes at low capillary numbers. We verify the accuracy and stability of the numerical method on several test cases, which indicate the potential of the method to predict multiphase flow processes.     

A numerical method for the solution of the bidomain equations in cardiac tissue

A numerical scheme for efficient integration of the bidomain model of action potential propagation in cardiac tissue is presented. The scheme is a mixed implicit-explicit scheme with no stability time step restrictions and requires that only linear systems of equations be solved at each time step. The method is faster than a fully explicit scheme and there is no increase in algorithmic complexity to use this method instead of a fully explicit method. The speedup factor depends on the timestep size, which can be set solely on the basis of the demands for accuracy. (c) 1998 American Institute of Physics.     

Advanced operator splitting-based semi-implicit spectral method to solve the binary phase-field crystal equations with variable coefficients

We present an efficient method to solve numerically the equations of dissipative dynamics of the binary phase-field crystal model proposed by Elder et al. [K.R. Elder, M. Katakowski, M. Haataja, M. Grant, Phys. Rev. B 75 (2007) 064107] characterized by variable coefficients. Using the operator splitting method, the problem has been decomposed into sub-problems that can be solved more efficiently. A combination of non-trivial splitting with spectral semi-implicit solution leads to sets of algebraic equations of diagonal matrix form. Extensive testing of the method has been carried out to find the optimum balance among errors associated with time integration, spatial discretization, and splitting. We show that our method speeds up the computations by orders of magnitude relative to the conventional explicit finite difference scheme, while the costs of the pointwise implicit solution per timestep remains low. Also we show that due to its numerical dissipation, finite differencing can not compete with spectral differencing in terms of accuracy. In addition, we demonstrate that our method can efficiently be parallelized for distributed memory systems, where an excellent scalability with the number of CPUs is observed.