A new class of implicit high-order non-oscillatory time integration schemes is introduced in a method-of-lines framework. These schemes can be used in conjunction with an appropriate spatial discretization scheme for the numerical solution of time dependent conservation equations. The main concept behind these schemes is that the order of accuracy in time is dropped locally in regions where the time evolution of the solution is not smooth. By doing this, an attempt is made at locally satisfying monotonicity conditions, while maintaining a high order of accuracy in most of the solution domain. When a linear high order time integration scheme is used along with a high order spatial discretization, enforcement of monotonicity imposes severe time-step restrictions. We propose to apply limiters to these time-integration schemes, thus making them non-linear. When these new schemes are used with high order spatial discretizations, solutions remain non-oscillatory for much larger time-steps as compared to linear time integration schemes. Numerical results obtained on scalar conservation equations and systems of conservation equations are highly promising.

A fourth order finite difference method is presented for the 2D unsteady viscous incompressible Boussinesq equations in vorticity-stream function formulation. The method is especially suitable for moderate to large Reynolds number flows. The momentum equation is discretized by a compact fourth order scheme with the no-slip boundary condition enforced using a local vorticity boundary condition. Fourth order long-stencil discretizations are used for the temperature transport equation with one-sided extrapolation applied near the boundary. The time stepping scheme for both equations is classical fourth order Runge–Kutta. The method is highly efficient. The main computation consists of the solution of two Poisson-like equations at each Runge–Kutta time stage for which standard FFT based fast Poisson solvers are used. An example of Lorenz flow is presented, in which the full fourth order accuracy is checked. The numerical simulation of a strong shear flow induced by a temperature jump, is resolved by two perfectly matching resolutions. Additionally, we present benchmark quality simulations of a differentially-heated cavity problem. This flow was the focus of a special session at the first MIT conference on Computational Fluid and Solid Mechanics in June 2001.

We introduce a finite volume scheme for multi-dimensional drift-diffusion equations. Such equations arise from the theory of semiconductors and are composed of two continuity equations coupled with a Poisson equation. In the case that the continuity equations are non degenerate, we prove the convergence of the scheme and then the existence of solutions to the problem. The key point of the proof relies on the construction of an approximate gradient of the electric potential which allows us to deal with coupled terms in the continuity equations. Finally, a numerical example is given to show the efficiency of the scheme.

Most biochemical processes involve macromolecules in solution. The corresponding electrostatics is of central importance for understanding their structures and functions. An accurate and efficient numerical scheme is introduced to evaluate the corresponding electrostatic potential and force by solving the governing Poisson-Boltzmann equation. This paper focuses on the following issues: (i) the point charge singularity problem, (ii) the dielectric discontinuity problem across a molecular surface, and (iii) the infinite domain problem. Green's function associated with the point charges plus a harmonic function is introduced as the zeroth order approximation to the solution to solve the point charge singularity problem. A jump condition capturing finite difference scheme is adopted to solve the discontinuity problem across molecule surfaces, where a body-fitting grid is used. The infinite domain problem is solved by mapping the outer infinite domain into a finite domain. The corresponding stiffness matrix is symmetric and positive definite, therefore, fast algorithm such as preconditioned conjugate gradient method can be applied for inner iteration. Finally, the resulting scheme is second order accurate for both the potential and its gradient.

Two nonlinear diffusion equations for thin film epitaxy, with or without slope selection, are studied in this work. The nonlinearity models the Ehrlich–Schwoebel effect – the kinetic asymmetry in attachment and detachment of adatoms to and from terrace boundaries. Both perturbation analysis and numerical simulation are presented to show that such an atomistic effect is the origin of a nonlinear morphological instability, in a rough-smooth-rough pattern, that has been experimentally observed as transient in an early stage of epitaxial growth on rough surfaces. Initial-boundary-value problems for both equations are proven to be well-posed, and the solution regularity is also obtained. Galerkin spectral approximations are studied to provide both a priori bounds for proving the well-posedness and numerical schemes for simulation. Numerical results are presented to confirm part of the analysis and to explore the difference between the two models on coarsening dynamics.