Level-Set Minimization of Potential Controlled Hadwiger Valuations for Molecular Solvation

A level-set method is developed for the numerical minimization of a class of Had-wiger valuations with a potential on a set of three-dimensional bodies. Such valuations are linear combinations of the volume, surface area, and surface integral of mean curvature. The potential increases rapidly as the body shrinks beyond a critical size. The combination of the Hadwiger valuation and the potential is the mean-field free-energy functional of the solvation of non-polar molecules in the recently developed variational implicit-solvent model. This functional of surfaces is minimized by the level-set evolution in the steepest decent of the free energy. The normal velocity of this surface evolution consists of both the mean and Gaussian curvatures, and a lower-order, "forcing" term arising from the potential. The forward Euler method is used to discretize the time derivative with a dynamic time stepping that satisfies a CFL condition. The normal velocity is decomposed into two parts. The first part consists of both the mean and Gaussian curvature terms. It is of parabolic type with parameter correction, and is discretized by central differencing. The second part has all the lower-order terms. It is of hyperbolic type, and is discretized by an upwinding scheme. New techniques of local level-set method and numerical integration are developed. Numerical tests demonstrate a second-order convergence of the method. Examples of application to the modeling of molecular solvation are presented.     

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.     

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.     

Semi-Lagrangian advection–propagation (SLAP) scheme for three-dimensional interface tracking

A fully three-dimensional semi-Lagrangian scheme is developed for computing the evolution of advected self-propagating surfaces (e.g., premixed flames) governed by a level-set advection–propagation equation. The scheme provides third-order spatial accuracy and shape preservation. Example numerical simulations of three-dimensional front propagation are presented to illustrate the capability of the scheme of capturing cusp formation and associated surface-area annihilation as well as the formation and consumption of detached closed-surface pockets behind fronts propagating in highly vortical flow.     

非结构混合网格上的NS方程求解方法

提出了一套较为通用的,完全自动化的非结构混合网格生成方法.在物面粘性作用区,采用一种改进的推进层方法生成三棱柱形和金字塔形网格;在其他流动区域采用阵面推进方法生成四面体网格.采用一种改进精度的格心有限体积法对三维NS方程进行了求解,在加速收敛措施方面,提出了一种新的当地时间步长取定方法来减小质量较差的网格单元对流场计算稳定性和收敛速度的不利影响.以M6机翼和DLR/F4翼身组合体外形的粘性流场作为数值算例,验证了上述网格生成和流场求解方法的正确性和实用性.     

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.     

A self-organizing Lagrangian particle method for adaptive-resolution advection–diffusion simulations

We present a novel adaptive-resolution particle method for continuous parabolic problems. In this method, particles self-organize in order to adapt to local resolution requirements. This is achieved by pseudo forces that are designed so as to guarantee that the solution is always well sampled and that no holes or clusters develop in the particle distribution. The particle sizes are locally adapted to the length scale of the solution. Differential operators are consistently evaluated on the evolving set of irregularly distributed particles of varying sizes using discretization-corrected operators. The method does not rely on any global transforms or mapping functions. After presenting the method and its error analysis, we demonstrate its capabilities and limitations on a set of two- and three-dimensional benchmark problems. These include advection–diffusion, the Burgers equation, the Buckley–Leverett five-spot problem, and curvature-driven level-set surface refinement.     

二维高速碰撞问题欧拉数值模拟的混合网格计算

提出了适用于二维平面或轴对称多介质流体力学两步欧拉数值方法中输运计算的混合网格界面处理.在一个混合网格中,将界面近似看作直线.整个方法分为3步:①用混合网格周围的8个网格的介质面积份额确定界面的法线方向;②用混合网格的介质面积份额或体积份额确定界面的直线方程;③用此直线方程求出通过网格边界的流.给出了用此方法所做的测试、数值计算及与其它算法的比较.     

The three-dimensional numerical simulation of aluminized composite solid propellant combustion

A three-dimensional numerical framework is presented that examines the burning of aluminized solid propellants. The numerical solver accounts for heat conduction in the solid, combustion in the gas phase, and coupling of these by means of a level set method. The aluminium particles are treated as heat conducting solid spheres. The aluminium particle detachment process is modelled using level sets, but once the particle becomes free from the surface, its subsequent motion in the gas phase is governed by particle dynamics. Some preliminary calculations of the three-dimensional combustion field supported by a pack with embedded aluminium particles are presented.     

Free-surface flows under impacting droplets

A numerical method which fulfils the free-surface boundary conditions and extrapolates the fluid velocity into empty grid cells outside the fluid region on a fixed Cartesian grid system is presented. The complex, three-dimensional, vortex structures formed via surface/vortex interaction and induction between vortices have been computed using the proposed technique implemented within a level-set method for both vertical and oblique droplet impacts in incompressible fluids. The present results have been validated through numerical tests which confirm zero tangential shear at the free-surface and comparisons with experimental observations of cavity and vortex ring formation underneath the impact location. In some cases, transitions from a concentric vortex ring to a fully three-dimensional vortex structure has been confirmed. Whilst the primary vortex ring is initiated at the highly curved contact surface between the droplet and receiving surface, azimuthal instabilities are manifested in the shear layer around the cavity crater developing after the vertical impact, resulting in axial counter-rotating vorticity between the cavity and descending vortex ring. Underlying mechanisms which induce local deformation of the free-surface, creating a so-called scar, due to the sub-surface vortices at the oblique impacts are also discussed.     

Efficient Reconstruction Methods for Nonlinear Elliptic Cauchy Problems with Piecewise Constant Solutions

In this article, a level-set approach for solving nonlinear elliptic Cauchy problems with piecewise constant solutions is proposed, which allows the definition of a Tikhonov functional on a space of level-set functions. We provide convergence analysis for the Tikhonov approach, including stability and convergence results. Moreover, a numerical investigation of the proposed Tikhonov regularization method is presented. Newton-type methods are used for the solution of the optimality systems, which can be interpreted as stabilized versions of algorithms in a previous work and yield a substantial improvement in performance. The whole approach is focused on three dimensional models, better suited for real life applications.     

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.     

Cell Conservative Flux Recovery and a Posteriori Error Estimate of Vertex-Centered Finite Volume Methods

A cell conservative flux recovery technique is developed here for vertex-centered finite volume methods of second order elliptic equations. It is based on solving a local Neumann problem on each control volume using mixed finite element methods. The recovered flux is used to construct a constant free a posteriori error estimator which is proven to be reliable and efficient. Some numerical tests are presented to confirm the theoretical results. Our method works for general order finite volume methods and the recovery-based and residual-based a posteriori error estimators are the first result on a posteriori error estimators for high order finite volume methods.     

A finite difference method for a coupled model of wave propagation in poroelastic materials

A computational method for time-domain multi-physics simulation of wave propagation in a poroelastic medium is presented. The medium is composed of an elastic matrix saturated with a Newtonian fluid, and the method operates on a digital representation of the medium where a distinct material phase and properties are specified at each volume cell. The dynamic response to an acoustic excitation is modeled mathematically with a coupled system of equations: elastic wave equation in the solid matrix and linearized Navier-Stokes equation in the fluid. Implementation of the solution is simplified by introducing a common numerical form for both solid and fluid cells and using a rotated-staggered-grid which allows stable solutions without explicitly handling the fluid-solid boundary conditions. A stability analysis is presented which can be used to select gridding and time step size as a function of material properties. The numerical results are shown to agree with the analytical solution for an idealized porous medium of periodically alternating solid and fluid layers.     

Sharp interface immersed-boundary/level-set method for wave–body interactions

A sharp interface Cartesian grid method for the large-eddy simulation of two-phase turbulent flows interacting with moving bodies is presented. The overall approach uses a sharp interface immersed boundary formulation and a level-set/ghost–fluid method for solid–fluid and fluid–fluid interface treatments, respectively. A four-step fractional-step method is used for velocity–pressure coupling, and a Lagrangian dynamic Smagorinsky subgrid-scale model is adopted for large-eddy simulations. A simple contact angle boundary condition treatment that conforms to the immersed boundary formulation is developed. A variety of test cases of different scales ranging from bubble dynamics, water entry and exit, landslide-generated waves, to ship hydrodynamics are performed for validation. Extensions for high Reynolds number ship flows using wall-layer models are also considered.     

Reconstructing absorption and diffusion shape profiles in optical tomography by a level set technique

A shape reconstruction algorithm for optical tomography is introduced that uses a level-set formulation for the shapes. Evolution laws based on gradient directions for a cost functional are derived for two different level-set functions, one describing the absorption and one the diffusion parameter, as well as for the parameter values inside these shapes. Numerical experiments are presented in 2D that show that the new method is able to simultaneously recover shapes and contrast values of absorbing and scattering objects embedded in a moderately heterogeneous background medium from simulated noisy data.     

A Fourier spectral method for the Navier–Stokes equations with volume penalization for moving solid obstacles

An efficient numerical scheme to compute flows past rigid solid bodies moving through viscous incompressible fluid is presented. Solid obstacles of arbitrary shape are taken into account using the volume penalization method to impose no-slip boundary condition. The 2D Navier–Stokes equations, written in the vorticity-streamfunction formulation, are discretized using a Fourier pseudo-spectral scheme. Four different time discretization schemes of the penalization term are proposed and compared. The originality of the present work lies in the implementation of time-dependent penalization, which makes the above method capable of solving problems where the obstacle follows an arbitrary motion. Fluid–solid coupling for freely falling bodies is also implemented. The numerical method is validated for different test cases: the flow past a cylinder, Couette flow between rotating cylinders, sedimentation of a cylinder and a falling leaf with elliptical shape.     

Numerical method for constructing a continual deformation model equivalent to a specified discrete element model

A class of boundary value problems of solid mechanics and mechanics of granular media is identified in which uniform strain and strain rate distributions are possible. Boundary conditions appropriate to these problems are applied for statements of numerical experiments. An affine transformation method is proposed for constructing a continual model equivalent to a specified discrete element model. An example of using the method to construct a three-dimensional model of granular media is given.     

Meshless analysis of three-dimensional steady-state heat conduction problems

Steady-state heat conduction problems arisen in connection with various physical and engineering problems where the functions satisfy a given partial differential equation and particular boundary conditions, have attracted much attention and research recently. These problems are independent of time and involve only space coordinates, as in Poisson’s equation or the Laplace equation with Dirichlet, Neuman, or mixed conditions. When the problems are too complex, it is difficult to find an analytical solution, the only choice left is an approximate numerical solution. This paper deals with the numerical solution of three-dimensional steady-state heat conduction problems using the meshless reproducing kernel particle method (RKPM). A variational method is used to obtain the discrete equations. The essential boundary conditions are enforced by the penalty method. The effectiveness of RKPM for three-dimensional steady-state heat conduction problems is investigated by two numerical examples.     

Fast free-surface detection and level-set function definition in SPH solvers

The present paper proposes a novel algorithm to detect the free-surface in particle simulations, both in two and three dimensions. Since the proposed algorithms are based on SPH interpolations their implementation does not require complex geometrical procedures. Thus the free-surface detection can be easily embedded in SPH solvers, without a significant increase of the CPU time. Throughout this procedure accurate normal vectors to the free-surface are made available. Then it is possible to define a level-set function algorithm which is presented in detail. The latter allows in-depth analyses of three-dimensional free-surface simulations by using standard visualization tools, including internal features of the flow. The algorithms proposed for detecting free-surface particles and defining the level-set function are validated on simple and complex two- and three-dimensional flow simulations. The usefulness of the proposed procedures to post-process and analyze complex flows are illustrated on realistic examples.