Anti-diffusion method for interface steepening in two-phase incompressible flow

In this paper, we present a method for obtaining sharp interfaces in two-phase incompressible flows by an anti-diffusion correction, that is applicable in a straight-forward fashion for the improvement of two-phase flow solution schemes typically employed in practical applications. The underlying discretization is based on the volume-of-fluid (VOF) interface-capturing method on unstructured meshes. The key idea is to steepen the interface, independently of the underlying volume-fraction transport equation, by solving a diffusion equation with reverse time, i.e. an anti-diffusion equation, after each advection time step of the volume fraction. As the solution of the anti-diffusion equation requires regularization, a limiter based on the directional derivative is developed for calculating the gradient of the volume fraction. This limiter ensures the boundedness of the volume fraction. In order to control the amount of anti-diffusion introduced by the correction algorithm we propose a suitable stopping criterion for interface steepening. The formulation of the limiter and the algorithm for solving the anti-diffusion equation are applicable to 3-dimensional unstructured meshes. Validation computations are performed for passive advection of an interface, for 2-dimensional and 3-dimensional rising-bubbles, and for a rising drop in a periodically constricted channel. The results demonstrate that sharp interfaces can be recovered reliably. They show that the accuracy is similar to or even better than that of level-set methods using comparable discretizations for the flow and the level-set evolution. Also, we observe a good agreement with experimental results for the rising drop where proper interface evolution requires accurate mass conservation.     

Level-set based topology optimization for electromagnetic dipole antenna design

This paper presents a level-set framework for a typical electromagnetic design problem of dipole antenna. In this study, the geometrical configuration of an antenna is represented by the zero-level contour of a higher-dimensional level-set function. The governing equation for the induced current flow on a metal surface is the Electric Field Integral Equation (EFIE), which takes into account the electric component of the incident wave. The design objective is formulated in terms of the surface current and incident electric field. The normal velocity of the level-set model, which reflects the sensitivity of the objective function, is derived from the adjoint variable method and shape derivative. By optimizing the objective function, the area with the highest current density, to which the voltage feeding should be applied, can be reshaped. The advantages of adopting the level-set technique for electromagnetic design lie in its capacity for capturing sophisticated topological changes and facilitation in mathematical representation of the design configuration. The demonstrative examples of dipole antenna design show that the level-set method results in a fairly smooth optimization process, where the vacuum/metal interface gradually attains its optimal configuration. A series of design cases with self-adjoint and non-self-adjoint sensitivity analyses are studied and compared to the benchmarking problems in dipole antenna.     

A particle level-set based Eulerian method for multi-material detonation simulation of high explosive and metal confinements

The multi-material numerical simulation for energetic system that consists of a high explosive charge and an inert confinement is carried out with an accurate and state-of-the-art Eulerian method. An explosively driven copper tube results in a state of extreme temperature and pressure, coupled to a high speed structural response of metal due to a detonating high explosive (HE). We use the experimentally tuned Ignition and Growth (or JWL++) rate equation for the HE while the elasto-plastic response of inert is modeled by the Mie–Gruneisen equation of state (EOS) and the Johnson–Cook strength model. A new particle level-set based reactive Ghost Fluid Method (GFM) that imposes exact boundary conditions at the material’s interface according to physical restraints is developed to simulate the multi-material detonation problem. Our calculations reproduce the experimental data of both unconfined and confined rate stick problems, suggesting that the method is suitable for detonation simulation of energetic systems.     

A local level-set method using a hash table data structure

We present a local level-set method based on the hash table data structure, which allows the storage of only a band of grid points adjacent to the interface while providing an O(1) access to the data. We discuss the details of the construction of the hash table data structure as well as the advection and reinitialization schemes used for our implementation of the level-set method. We propose two dimensional numerical examples and compare the results to those obtained with a quadtree data structure. Our study indicates that the method is straightforward to implement but suffers from limitations that make it less efficient than the quadtree data structure.     

A conservative level-set based method for compressible solid/fluid problems on fixed grids

A three-dimensional Eulerian method is presented for simulating dynamic systems comprising multiple compressible solid and fluid components where internal boundaries are tracked using level-set functions. Aside from the interface interaction calculation within mixed cells, each material is treated independently and the governing constitutive laws solved using a conservative finite volume discretisation based upon the solution of Riemann problems to determine the numerical fluxes. The required reconstruction of mixed cell volume fractions and cut cell geometries is presented in detail using the level-set fields. High-order accuracy is achieved by incorporating the weighted-essentially non-oscillatory (WENO) method and Runge–Kutta time integration. A model for elastoplastic solid dynamics is employed formulated using the tensor of elastic deformation gradients permitting the equations to be written in divergence form. The scheme is demonstrated using selected one-dimensional initial value problems for which exact solutions are derived, a two-dimensional void collapse, and a three-dimensional simulation of a confined explosion.     

自适应多分辨率方法在反应多相流数值模拟中的应用

将自适应多分辨率方法应用到刚性气体状态方程CJ模型的数值模拟,采用多相流问题的守恒锐利界面格式,通过level-set方法和虚拟流体方法来追踪和处理界面,能够很好地处理时间尺度较大的界面交互问题.利用金字塔型数据结构和多分辨率自适应方法,提高算法的存储效率和计算效率.给出一维和二维的数值算例,证明该算法在反应多相流数值模拟中的稳定性和高效性.     

Analysis of stress field in a single anisotropic diamond/square shaped inclusion using the volume integral equation method and the numerical equivalent inclusion method

A volume integral equation method (VIEM) is used to study elastostatic problems in an unbounded elastic solid containing a single diamond/square shaped inclusion subject to uniform tensile stress at infinity. The inclusion is assumed to be a long parallel diamond/square cylinder composed of isotropic or anisotropic elastic materials and perfectly bonded to the isotropic matrix. The solid is assumed to be under plane strain on the plane normal to the cylinder. A detailed analysis of the stress field at the interface between the isotropic matrix and the single isotropic/orthotropic diamond/square shaped inclusion is carried out. The effects of a single isotropic/orthotropic diamond/square shaped inclusion on the stress field at the interface between the matrix and the inclusion are investigated in detail. The accuracy of the volume integral equation method for the interfacial stress field is validated and compared by the numerical equivalent inclusion method (NEIM) and the finite element method (FEM) using ADINA. Through detailed analysis of plane elastostatic problems using the parallel volume integral equation method (PVIEM) in an unbounded isotropic matrix with multiple isotropic diamond shaped inclusions under uniform remote tensile loading, it is demonstrated that the volume integral equation method can also be applied to solve general two- and three-dimensional elastostatic problems involving multiple isotropic/anisotropic inclusions whose shape and number are arbitrary.     

A method of determining the charge trapped at the interfaces of a metal/ferroelectric/metal thin-film structure

A method is developed for determining the trap density at the metal/ferroelectric interfaces in a completely depleted ferroelectric film with two Schottky barriers. The method is based on the recharging of traps induced by an external pulsed bias. The ranges of the bias fields and of the parameters of the metal/ferro-electric/metal structure for which analytical solution of the Poisson equation is possible are found. Using this method and measurements of the transient current, the density of the charge trapped at the upper and lower interfaces of Pt(Ir)/PZT/Ir(Ti/SiO₂/Si) capacitors is determined. The interface charge as estimated from the trap density proved to be much smaller than the residual polarization of the PZT film. The observed correlation between the symmetry of the interface trap charges and the symmetry of the hysteresis loops and switching currents indicates the reliability of the estimation of the trap density determined using the proposed method.     

Variational multiscale element-free Galerkin method for 2D Burgers’ equation

A new numerical method, which is based on the coupling between variational multiscale method and meshfree methods, is developed for 2D Burgers’ equation with various values of Re. The proposed method takes full advantage of meshfree methods, therefore, no mesh generation and mesh recreation are involved. Meanwhile, compared with the variational multiscale finite element method, a strong assumption, that is, the fine scale vanishes identically over the element boundaries although non-zero within the elements, is not needed. Subsequently two problems which have an available analytical solution of their own are solved to analyze the convergence behaviour of the proposed method. Finally a 2D Burgers’ equation having large Re is solved and the results have also been compared with the ones computed by two other methods. The numerical results show that the proposed method can indeed obtain accurate numerical results for 2D Burgers’ equation having large Re, which does not refer to the choice of a proper stabilization parameter.     

Multiscale molecular dynamics using the matched interface and boundary method

The Poisson-Boltzmann (PB) equation is an established multiscale model for electrostatic analysis of biomolecules and other dielectric systems. PB based molecular dynamics (MD) approach has a potential to tackle large biological systems. Obstacles that hinder the current development of PB based MD methods are concerns in accuracy, stability, efficiency and reliability. The presence of complex solvent-solute interface, geometric singularities and charge singularities leads to challenges in the numerical solution of the PB equation and electrostatic force evaluation in PB based MD methods. Recently, the matched interface and boundary (MIB) method has been utilized to develop the first second order accurate PB solver that is numerically stable in dealing with discontinuous dielectric coefficients, complex geometric singularities and singular source charges. The present work develops the PB based MD approach using the MIB method. New formulation of electrostatic forces is derived to allow the use of sharp molecular surfaces. Accurate reaction field forces are obtained by directly differentiating the electrostatic potential. Dielectric boundary forces are evaluated at the solvent-solute interface using an accurate Cartesian-grid surface integration method. The electrostatic forces located at reentrant surfaces are appropriately assigned to related atoms. Extensive numerical tests are carried out to validate the accuracy and stability of the present electrostatic force calculation. The new PB based MD method is implemented in conjunction with the AMBER package. MIB based MD simulations of biomolecules are demonstrated via a few example systems.     

rGFM和level-set方法在水柱群和喷管流场计算中的应用

计算平面运动激波和水柱群相互作用以及喷管流场.在Descartes网格中利用level-set方法分别追踪气/水和气/固界面,采用rGFM方法处理气/水和气/固界面边界条件.将喷管内壁简化为气/固界面并施加固壁边界条件,内壁型线数据拟合采用三次样条插值.采用5阶WENO格式分别求解Euler方程、level-set方程和界面重新初始化方程.给出激波和水柱群相互作用流场密度纹影图和指定点p-t曲线以及喷管流场压力、密度云图和速度场.改进界面法线确定方法可提高Riemann问题构造精度.可分辨运动激波和水柱群作用产生的复杂激波波系,表明激波在各水柱界面的透射和反射、在列和行水柱界面的多次反射和透射.水柱群下游区域的激波波后压力下降,表明激波加热水柱群附近气流和反向运动的反射激波造成了激波衰减.喷管流场数值解和理论解相符.     

An Eulerian method for multi-component problems in non-linear elasticity with sliding interfaces

This paper is devoted to developing a multi-material numerical scheme for non-linear elastic solids, with emphasis on the inclusion of interfacial boundary conditions. In particular for colliding solid objects it is desirable to allow large deformations and relative slide, whilst employing fixed grids and maintaining sharp interfaces. Existing schemes utilising interface tracking methods such as volume-of-fluid typically introduce erroneous transport of tangential momentum across material boundaries. Aside from combatting these difficulties one can also make improvements in a numerical scheme for multiple compressible solids by utilising governing models that facilitate application of high-order shock capturing methods developed for hydrodynamics. A numerical scheme that simultaneously allows for sliding boundaries and utilises such high-order shock capturing methods has not yet been demonstrated. A scheme is proposed here that directly addresses these challenges by extending a ghost cell method for gas-dynamics to solid mechanics, by using a first-order model for elastic materials in conservative form. Interface interactions are captured using the solution of a multi-material Riemann problem which is derived in detail. Several different boundary conditions are considered including solid/solid and solid/vacuum contact problems. Interfaces are tracked using level-set functions. The underlying single material numerical method includes a characteristic based Riemann solver and high-order WENO reconstruction. Numerical solutions of example multi-material problems are provided in comparison to exact solutions for the one-dimensional augmented system, and for a two-dimensional friction experiment.     

Numerical simulation of premixed combustion using an enriched finite element method

In this paper we present a novel discretization technique for the simulation of premixed combustion based on a locally enriched finite element method (FEM). Use is made of the G-function approach to premixed combustion in which the domain is divided into two parts, one part containing the burned and another containing the unburned gases. A level-set or G-function is used to define the flame interface separating burned from unburned gases. The eXtended finite element method (X-FEM) is employed, which allows for velocity and pressure fields that are discontinuous across the flame interface. Lagrange multipliers are used to enforce the correct essential interface conditions in the form of jump conditions across the embedded flame interface. A persisting problem with the use of Lagrange multipliers in X-FEM has been the discretization of the Lagrange multipliers. In this paper the distributed Lagrange multiplier technique is adopted. We will provide results from a spatial convergence analysis showing good convergence. However, a small modification of the interface is required to ensure a unique solution. Finally, results are presented from the application of the method to the problems of moving flame fronts, the Darrieus–Landau instability and a piloted Bunsen burner flame.     

A front-tracking/ghost-fluid method for fluid interfaces in compressible flows

A front-tracking/ghost-fluid method is introduced for simulations of fluid interfaces in compressible flows. The new method captures fluid interfaces using explicit front-tracking and defines interface conditions with the ghost-fluid method. Several examples of multiphase flow simulations, including a shock–bubble interaction, the Richtmyer–Meshkov instability, the Rayleigh–Taylor instability, the collapse of an air bubble in water and the breakup of a water drop in air, using the Euler or the Navier–Stokes equations, are performed in order to demonstrate the accuracy and capability of the new method. The computational results are compared with experiments and earlier computational studies. The results show that the new method can simulate interface dynamics accurately, including the effect of surface tension. Results for compressible gas–water systems show that the new method can be used for simulations of fluid interface with large density differences.     

Acoustic scattering by a modified Werner method

A modified integral Werner method is used to calculate pressure scattered by an axisymmetric body immersed in a perfect and compressible fluid subject to a harmonic acoustic field. This integral representation is built as the sum of a potential of a simple layer and a potential of volume. It is equivalent to the exterior Helmholtz problem with Neumann boundary condition for all real wave numbers of the incident acoustic field. For elastic structure scattering problems, the modified Werner method is coupled with an elastodynamic integral formulation in order to account for the elastic contribution of the displacement field at the fluid/structure interface. The resulting system of integral equations is solved by the collocation method with a quadratic interpolation. The introduction of a weighting factor in the modified Werner method decreases the number of volume elements necessary for a good convergence of results. This approach becomes very competitive when it is compared with other integral methods that are valid for all wave numbers. A numerical comparison with an experiment on a tungsten carbide end-capped cylinder allows a glimpse of the interesting possibilities for using the coupling of the modified Werner method and the integral elastodynamic equation used in this research.     

An interface capturing method for the simulation of multi-phase compressible flows

A novel finite-volume interface (contact) capturing method is presented for simulation of multi-component compressible flows with high density ratios and strong shocks. In addition, the materials on the two sides of interfaces can have significantly different equations of state. Material boundaries are identified through an interface function, which is solved in concert with the governing equations on the same mesh. For long simulations, the method relies on an interface compression technique that constrains the thickness of the diffused interface to a few grid cells throughout the simulation. This is done in the spirit of shock-capturing schemes, for which numerical dissipation effectively preserves a sharp but mesh-representable shock profile. For contact capturing, the formulation is modified so that interface representations remain sharp like captured shocks, countering their tendency to diffuse via the same numerical diffusion needed for shock-capturing. Special techniques for accurate and robust computation of interface normals and derivatives of the interface function are developed. The interface compression method is coupled to a shock-capturing compressible flow solver in a way that avoids the spurious oscillations that typically develop at material boundaries. Convergence to weak solutions of the governing equations is proved for the new contact capturing approach. Comparisons with exact Riemann problems for model one-dimensional multi-material flows show that the interface compression technique is accurate. The method employs Cartesian product stencils and, therefore, there is no inherent obstacles in multiple dimensions. Examples of two- and three-dimensional flows are also presented, including a demonstration with significantly disparate equations of state: a shock induced collapse of three-dimensional van der Waal’s bubbles (air) in a stiffened equation of state liquid (water) adjacent to a Mie-Grüneisen equation of state wall (copper).     

A new method to determine Si/SiO2 interface recombination parameters using a gate-controlled point-junction diode under illumination

A new method is presented to determine Si/SiO₂ interface recombination parameters. The device employed is constituted by a polysilicon-oxide-semiconductor capacitor with a microscale central junction (a gate-controlled point-junction diode). The excess minority carriers are photo-generated rather than being injected, which results in a one-dimensional current flow normal to the Si/SiO₂interface. The minority carrier quasi-Fermi level is probed at the Si/SiO₂ interface by means of the point junction. The one-dimensionality of the current flow and the exact knowledge of the minority carrier quasi-Fermi level permit an accurate measurement of the recombination rate. The method has been applied to characterize p-type 100 Si/SiO₂ interfaces with boron dopant concentrations ranging from 2.2×10¹⁵ to 2.0×10¹⁷ cm^-3. Data analysis has been performed using a numerical scheme to find a quasi-exact solution for the current recombining at the interface. It was found that the interface recombination parameters (trap density and capture cross-sections) depend only weakly on trap energy in a wide range around midgap. The cross-section for capturing electrons (σ_n) was found to greatly exceed (by a factor of 10² to 10³) the cross-section for capturing holes (σ_p).     

A method of images for a penetrable acoustic waveguide

In this paper the complex-image approximation to the reflection coefficient for water over a seabed half-space is used to generate an image representation for a bounded acoustic waveguide with an underlying layered seabed. The images are true point sources; they have constant amplitudes which are raypath independent and, in the case of a Pekeris waveguide, frequency-independent. This image representation is ideal for constructing the Green's function kernel of the boundary integral equation method for target scattering in a waveguide. The singular behavior of the Green's function for an infinitesimal source/receiver separation, possibly with the target adjacent to one of the interfaces, is modeled correctly and the image expansion has a simple analytic form which can be analytically differentiated. The method is also accurate for significant source/receiver separations, which means that it can be used in the modeling of scattering from large-sized objects and can also be used as an efficient and accurate short-range propagation model for harmonic and broadband propagation in a penetrable waveguide.     

A level-set continuum method for two-phase flows with insoluble surfactant

A level-set continuum surface force method is presented to compute two-phase flows with insoluble surfactant. Our method recasts the Navier–Stokes equations for a two-phase flow with insoluble surfactant as “one-fluid” formulation. Interfacial transport and interfacial jump conditions are treated using the level-set method and the discrete Dirac function. Based on the density-weighted projection method, a stable semi-implicit scheme is used to decouple the velocity components in solving the regularized Navier–Stokes equations. It allows numerical simulations for a wide range of viscosity ratios and density ratios.Numerical simulations on single drop deformation in a 2D shear flow are presented. Simulations on two drop interaction shows that surfactants can play a critical role in preventing drop coalescence. A fully 3D simulation demonstrating the physical interactions of multiple surfactant-laden drops is presented.