Combining the classical theory of optimal transport with modern operator splitting techniques, we develop a new numerical method for nonlinear, nonlocal partial differential equations, arising in models of porous media, materials science, and biological swarming. Our method proceeds as follows: first, we discretize in time, either via the classical JKO scheme or via a novel Crank–Nicolson-type method we introduce. Next, we use the Benamou–Brenier dynamical characterization of the Wasserstein distance to reduce computing the solution of the discrete time equations to solving fully discrete minimization problems, with strictly convex objective functions and linear constraints. Third, we compute the minimizers by applying a recently introduced, provably convergent primal dual splitting scheme for three operators (Yan in J Sci Comput 1–20, 2018). By leveraging the PDEs’ underlying variational structure, our method overcomes stability issues present in previous numerical work built on explicit time discretizations, which suffer due to the equations’ strong nonlinearities and degeneracies. Our method is also naturally positivity and mass preserving and, in the case of the JKO scheme, energy decreasing. We prove that minimizers of the fully discrete problem converge to minimizers of the spatially continuous, discrete time problem as the spatial discretization is refined. We conclude with simulations of nonlinear PDEs and Wasserstein geodesics in one and two dimensions that illustrate the key properties of our approach, including higher-order convergence our novel Crank–Nicolson-type method, when compared to the classical JKO method.

Significance: Many materials of industrial and scientific interest (including metals and ceramics) are polycrystalline. The defect microstructure of these materials has a profound impact on their properties and utility. Microstructure engineering yields materials with greatly enhanced qualities, but the microstructure typically evolves over time via the motion of grain boundaries and triple junctions. One must understand and guide this evolution to produce reliable enhanced materials. Much has been discovered in recent decades regarding the motion of grain boundaries—less so regarding triple junctions. This work presents observations of triple-junction migration from atomistic simulations, explains these observations by extending recent developments in grain boundary theory to triple junctions, and presents a continuum model of triple-junction migration based on this theory.

We develop structure preserving schemes for a class of nonlinear mobility continuity equation. When the mobility is a concave function, this equation admits a form of gradient flow with respect to a Wasserstein-like transport metric. Our numerical schemes build upon such formulation and utilize modern large-scale optimization algorithms. There are two distinctive features of our approach compared to previous ones. On the one hand, the essential properties of the solution, including positivity, global bounds, mass conservation, and energy dissipation, are all guaranteed by construction. On the other hand, our approach enjoys sufficient flexibility when applied to a large variety of problems including different free energy functionals, general wetting boundary conditions, and degenerate mobilities. The performance of our methods is demonstrated through a suite of examples.

The microstructure of polycrystalline materials consists of networks of grain boundaries (GBs) and triple junctions (TJs), along which three GBs meet. The evolution of such microstructures may be d...