In this paper, we numerically investigate the effects of surfactant on drop-drop interactions in a 2D shear flow using a coupled level-set and immersed interface approach proposed in (Xu et al., J. Comput. Phys., 212 (2006), 590-616). We find that surfactant plays a critical and nontrivial role in drop-drop interactions. In particular, we find that the minimum distance between the drops is a non-monotone function of the surfactant coverage and Capillary number. This non-monotonic behavior, which does not occur for clean drops, is found to be due to the presence of Marangoni forces along the drop interfaces. This suggests that there are non-monotonic conditions for coalescence of surfactant-laden drops, as observed in recent experiments of Leal and co-workers. Although our study is two-dimensional, we believe that drop-drop interactions in three-dimensional flows should be qualitatively similar as the Maragoni forces in the near contact region in 3D should have a similar effect.

A two-dimensional lattice Boltzmann model has been employed to simulate the impingement of a liquid drop on a dry surface. For a range of Weber number, Reynolds number and low density ratios, multiple phases leading to breakup have been obtained. An analytical solution for breakup as function of Reynolds and Weber number based on the conservation of energy is shown to match well with the simulations. At the moment breakup occurs, the spread diameter is maximum; it increases with Weber number and reaches an asymptotic value at a density ratio of 10. Droplet breakup is found to be more viable for the case when the wall is non-wetting or neutral as compared to a wetting surface. Upon breakup, the distance between the daughter droplets is much higher for the case with a non-wetting wall, which illustrates the role of the surface interactions in the outcome of the impact.

A lattice Kinetic Monte Carlo (KMC) approach is considered to study the statistical properties of the diffusion of Pt atom clusters on a Pt(111) surface. The interatomic potential experienced by the diffusing atoms is calculated by the embedded atom method and the hopping barrier for the allowed atomic movements are calculated using the Nudged Elastic Band method. The diffusion coefficient is computed for various cluster sizes and system temperatures. The obtained results are in agreement with the ones obtained in previous experimental and theoretical works. A simple scaling argument is proposed for the size dependence of the diffusion coefficient’s pre-factor. A detailed statistical analysis of the event by event KMC dynamics reveals two important and co-existing mechanisms for the diffusion of the cluster’s center of mass. At low temperatures (below T = 400K) the dominating mechanism responsible for the displacement of the cluster’s center of mass is the periphery (or edge) diffusion of the atoms. At high temperatures (above T = 800K) the dissociation and recombination of the clusters becomes more and more important.

The finite volume wave propagation method and the finite element Runge-Kutta discontinuous Galerkin (RKDG) method are studied for applications to balance laws describing plasma fluids. The plasma fluid equations explored are dispersive and not dissipative. The physical dispersion introduced through the source terms leads to the wide variety of plasma waves. The dispersive nature of the plasma fluid equations explored separates the work in this paper from previous publications. The linearized Euler equations with dispersive source terms are used as a model equation system to compare the wave propagation and RKDG methods. The numerical methods are then studied for applications of the full two-fluid plasma equations. The two-fluid equations describe the self-consistent evolution of electron and ion fluids in the presence of electromagnetic fields. It is found that the wave propagation method, when run at a CFL number of 1, is more accurate for equation systems that do not have disparate characteristic speeds. However, if the oscillation frequency is large compared to the frequency of information propagation, source splitting in the wave propagation method may cause phase errors. The Runge-Kutta discontinuous Galerkin method providesmore accurate results for problems near steady-state aswell as problems with disparate characteristic speeds when using higher spatial orders.

We propose a hierarchy of novel absorbing boundary conditions for the one-dimensional stationary Schrödinger equation with general (linear and nonlinear) potential. The accuracy of the new absorbing boundary conditions is investigated numerically for the computation of energies and ground-states for linear and nonlinear Schrödinger equations. It turns out that these absorbing boundary conditions and their variants lead to a higher accuracy than the usual Dirichlet boundary condition. Finally, we give the extension of these ABCs to N-dimensional stationary Schrödinger equations.

A moment method with closures based on Gaussian quadrature formulas is proposed to solve the Boltzmann kinetic equation with a hard-sphere collision kernel for mono-dispersed particles. Different orders of accuracy in terms of the moments of the velocity distribution function are considered, accounting for moments up to seventh order. Quadrature-based closures for four different models for inelastic collision-the Bhatnagar-Gross-Krook, ES-BGK, the Maxwell model for hard-sphere collisions, and the full Boltzmann hard-sphere collision integral-are derived and compared. The approach is validated studying a dilute non-isothermal granular flow of inelastic particles between two stationary Maxwellian walls. Results obtained from the kinetic models are compared with the predictions of molecular dynamics (MD) simulations of a nearly equivalent system with finite-size particles. The influence of the number of quadrature nodes used to approximate the velocity distribution function on the accuracy of the predictions is assessed. Results for constitutive quantities such as the stress tensor and the heat flux are provided, and show the capability of the quadrature-based approach to predict them in agreement with the MD simulations under dilute conditions.

In this paper, we develop, analyze and test local discontinuous Galerkin (LDG) methods for solving the Degasperis-Procesi equation which contains nonlinear high order derivatives, and possibly discontinuous or sharp transition solutions. The LDG method has the flexibility for arbitrary h and p adaptivity. We prove the L2 stability for general solutions. The proof of the total variation stability of the schemes for the piecewise constant P0 case is also given. The numerical simulation results for different types of solutions of the nonlinear Degasperis-Procesi equation are provided to illustrate the accuracy and capability of the LDG method.

The aim of the present work is to develop a general formalism to derive staggered discretizations for Lagrangian hydrodynamics on two-dimensional unstructured grids. To this end, we make use of the compatible discretization that has been initially introduced by E. J. Caramana et al., in J. Comput. Phys., 146 (1998). Namely, momentum equation is discretized by means of subcell forces and specific internal energy equation is obtained using total energy conservation. The main contribution of this work lies in the fact that the subcell force is derived invoking Galilean invariance and thermodynamic consistency. That is, we deduce a general form of the sub-cell force so that a cell entropy inequality is satisfied. The subcell force writes as a pressure contribution plus a tensorial viscous contribution which is proportional to the difference between the nodal velocity and the cell-centered velocity. This cell-centered velocity is a supplementary degree of freedom that is solved by means of a cell-centered approximate Riemann solver. To satisfy the second law of thermodynamics, the local subcell tensor involved in the viscous part of the subcell force must be symmetric positive definite. This subcell tensor is the cornerstone of the scheme. One particular expression of this tensor is given. A high-order extension of this discretization is provided. Numerical tests are presented in order to assess the efficiency of this approach. The results obtained for various representative configurations of one and two-dimensional compressible fluid flows show the robustness and the accuracy of this scheme.

We propose a new multiscale method that couples molecular dynamics simulations (MD) at the atomic scale and finite element simulations (FE) at the continuum regime. By constructing the mass matrix and stiffness matrix dependent on coarsening of grids, we find a general form of the equations of motion for the atomic and continuum regions. In order to improve the simulation at finite temperatures, we propose a low-pass phonon filter near the interface between the atomic and continuum regions, which is transparent for low frequency phonons, but dampens the high frequency phonons.

In this paper, we propose a new conservative semi-Lagrangian (SL) finite difference (FD) WENO scheme for linear advection equations, which can serve as a base scheme for the Vlasov equation by Strang splitting [4]. The reconstruction procedure in the proposed SL FD scheme is the same as the one used in the SL finite volume (FV) WENO scheme [3]. However, instead of inputting cell averages and approximate the integral form of the equation in a FV scheme, we input point values and approximate the differential form of equation in a FD spirit, yet retaining very high order (fifth order in our experiment) spatial accuracy. The advantage of using point values, rather than cell averages, is to avoid the second order spatial error, due to the shearing in velocity (v) and electrical field (E) over a cell when performing the Strang splitting to the Vlasov equation. As a result, the proposed scheme has very high spatial accuracy, compared with second order spatial accuracy for Strang split SL FV scheme for solving the Vlasov-Poisson (VP) system. We perform numerical experiments on linear advection, rigid body rotation problem; and on the Landau damping and two-stream instabilities by solving the VP system. For comparison, we also apply (1) the conservative SL FD WENO scheme, proposed in [22] for incompressible advection problem, (2) the conservative SL FD WENO scheme proposed in [21] and (3) the non-conservative version of the SL FD WENO scheme in [3] to the same test problems. The performances of different schemes are compared by the error table, solution resolution of sharp interface, and by tracking the conservation of physical norms, energies and entropies, which should be physically preserved.

Cavities and fractures significantly affect the flow paths in carbonate reservoirs and should be accurately accounted for in numerical models. Herein, we consider the problem of computing the effective permeability of rock samples based on high-resolution 3D CT scans containing millions of voxels. We use the Stokes-Brinkman equations in the entire domain, covering regions of free flow governed by the Stokes equations, porous Darcy flow, and transitions between them. The presence of different length scales and large (ten orders of magnitude) contrasts in permeability leads to highly ill-conditioned linear systems of equations, which are difficult to solve. To obtain a problem that is computationally tractable, we first analyze the relative importance of the Stokes and Darcy terms for a set of idealized 2D models. We find that, in terms of effective permeability, the Stokes-Brinkman equations are only applicable for a special parameter set where the effective free-flow permeability is less than four orders of magnitude different from the matrix permeability. All other cases can be accurately modeled with either the Stokes or the Darcy end-member flows, depending on if there do or do not exist percolating free-flow regions. The insights obtained are used to perform a direct computation of the effective permeability of a rock sample model with more than 8 million cells.

In this paper, a novel implementation of immersed interface method combined with Stokes solver on a MAC staggered grid for solving the steady two-fluid Stokes equations with interfaces. The velocity components along the interface are introduced as two augmented variables and the resulting augmented equation is then solved by the GMRES method. The augmented variables and /or the forces are related to the jumps in pressure and the jumps in the derivatives of both pressure and velocity, and are interpolated using cubic splines and are then applied to the fluid through the jump conditions. The Stokes equations are discretized on a staggered Cartesian grid via a second order finite difference method and solved by the conjugate gradient Uzawa-type method. The numerical results show that the overall scheme is second order accurate. The major advantages of the present IIM-Stokes solver are the efficiency and flexibility in terms of types of fluid flow and different boundary conditions. The proposed method avoids solution of the pressure Poisson equation, and comparisons are made to show the advantages of time savings by the present method. The generalized two-phase Stokes solver with correction terms has also been applied to incompressible two-phase Navier-Stokes flow.

In this report, a charge preserving numerical resolution of the 1D Vlasov-Ampère equation is achieved, with a forward Semi-Lagrangian method introduced in [10]. The Vlasov equation belongs to the kinetic way of simulating plasmas evolution, and is coupled with the Poisson’s equation, or equivalently under charge conservation, the Ampère’s one, which self-consistently rules the electric field evolution. In order to ensure having proper physical solutions, it is necessary that the scheme preserves charge numerically. B-spline deposition will be used for the interpolation step. The solving of the characteristics will be made with a Runge-Kutta 2 method and with a Cauchy-Kovalevsky procedure.

The classical discrete element approach (DEM) based on Newtonian dynamics can be divided into two major groups, event-driven methods (EDM) and time-driven methods (TDM). Generally speaking, TDM simulations are suited for cases with high volume fractions where there are collisions between multiple objects. EDM simulations are suited for cases with low volume fractions from the viewpoint of CPU time. A method combining EDM and TDM called Hybrid Algorithm of event-driven and time-driven methods (HAET) is presented in this paper. The HAET method employs TDM for the areas with high volume fractions and EDM for the remaining areas with low volume fractions. It can decrease the CPU time for simulating granular flows with strongly non-uniform volume fractions. In addition, a modified EDM algorithm using a constant time as the lower time step limit is presented. Finally, an example is presented to demonstrate the hybrid algorithm.

We propose a fast local level set method for the inverse problem of gravimetry. The theoretical foundation for our approach is based on the following uniqueness result: if an open set D is star-shaped or x3-convex with respect to its center of gravity, then its exterior potential uniquely determines the open set D. To achieve this purpose constructively, the first challenge is how to parametrize this open set D as its boundary may have a variety of possible shapes. To describe those different shapes we propose to use a level-set function to parametrize the unknown boundary of this open set. The second challenge is how to deal with the issue of partial data as gravimetric measurements are only made on a part of a given reference domain Ω. To overcome this difficulty we propose a linear numerical continuation approach based on the single layer representation to find potentials on the boundary of some artificial domain containing the unknown set D. The third challenge is how to speed up the level set inversion process. Based on some features of the underlying inverse gravimetry problem such as the potential density being constant inside the unknown domain, we propose a novel numerical approach which is able to take advantage of these features so that the computational speed is accelerated by an order of magnitude. We carry out numerical experiments for both two- and three-dimensional cases to demonstrate the effectiveness of the new algorithm.

The spatial domain of Molecular Dynamics simulations is usually a regular box that can be easily divided in subdomains for parallel processing. Recent efforts aimed at simulating complex biological systems, like the blood flow inside arteries, require the execution of Parallel Molecular Dynamics (PMD) in vessels that have, by nature, an irregular shape. In those cases, the geometry of the domain becomes an additional input parameter that directly influences the outcome of the simulation. In this paper we discuss the problems due to the parallelization of MD in complex geometries and show an efficient and general method to perform MD in irregular domains.