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In this paper we study an inverse problem in convex geometry, inspired by a problem in materials science. Firstly, we consider the question of whether a Laguerre tessellation (a partition by convex polytopes) can be recovered from only the volumes and centroids of its cells. We show that this problem has a unique solution and give a constructive way of computing it using optimal transport theory and convex optimisation. Secondly, we consider the problem of fitting a Laguerre tessellation to synthetic volume and centroid data. Given some target volumes and centroids, we seek a Laguerre tessellation such that the difference between the volumes and centroids of its cells and the target volumes and centroids is minimised. For an appropriate objective function and suitable data, we prove that local minimisers of this problem can be constructed using convex optimisation. We also illustrate our results numerically. There is great interest in the computational materials science community in fitting Laguerre tessellations to electron backscatter diffraction (EBSD) and x-ray diffraction images of polycrystalline materials. As an application of our results we fit a 2D Laguerre tessellation to an EBSD image of steel.

The microstructure of metals and foams can be effectively modelled with anisotropic power diagrams (APDs), which provide control over the shape of individual grains. One major obstacle to the wider adoption of APDs is the computational cost that is associated with their generation. We propose a novel approach to generate APDs with prescribed statistical properties, including fine control over the size of individual grains. To this end, we rely on fast optimal transport algorithms that stream well on Graphics Processing Units (GPU) and handle non-uniform, anisotropic distance functions. This allows us to find large APDs that best fit experimental data and generate synthetic high-resolution microstructures in (tens of) seconds. This unlocks their use for computational homogenisation, which is especially relevant to machine learning methods that require the generation of large collections of representative microstructures as training data. The paper is accompanied by a Python library, PyAPD, which is freely available at: www.github.com/mbuze/PyAPD., Comment: 25 pages, 6 figures

We present a new implementation of the geometric method of Cullen & Purser (1984) for solving the semi-geostrophic Eady slice equations which model large scale atmospheric flows and frontogenesis. The geometric method is a Lagrangian discretisation, where the PDE is approximated by a particle system. An important property of the discretisation is that it is energy conserving. We restate the geometric method in the language of semi-discrete optimal transport theory and exploit this to develop a fast implementation that combines the latest results from numerical optimal transport theory with a novel adaptive time-stepping scheme. Our results enable a controlled comparison between the Eady-Boussinesq vertical slice equations and their semi-geostrophic approximation. We provide further evidence that weak solutions of the Eady-Boussinesq vertical slice equations converge to weak solutions of the semi-geostrophic Eady slice equations as the Rossby number tends to zero., Comment: 43 pages, 9 figures

We prove an asymptotic crystallization result in two dimensions for a class of nonlocal particle systems. To be precise, we consider the best approximation with respect to the 2-Wasserstein metric of a given absolutely continuous probability measure $f \mathrm{d}x$ by a discrete probability measure $\sum_i m_i \delta_{z_i}$, subject to a constraint on the particle sizes $m_i$. The locations $z_i$ of the particles, their sizes $m_i$, and the number of particles are all unknowns of the problem. We study a one-parameter family of constraints. This is an example of an optimal location problem (or an optimal sampling or quantization problem) and it has applications in economics, signal compression, and numerical integration. We establish the asymptotic minimum value of the (rescaled) approximation error as the number of particles goes to infinity. In particular, we show that for the constrained best approximation of the Lebesgue measure by a discrete measure, the discrete measure whose support is a triangular lattice is asymptotically optimal. In addition, we prove an analogous result for a problem where the constraint is replaced by a penalization. These results can also be viewed as the asymptotic optimality of the hexagonal tiling for an optimal partitioning problem. They generalise the crystallization result of Bourne, Peletier and Theil (Communications in Mathematical Physics, 2014) from a single particle system to a class of particle systems, and prove a case of a conjecture by Bouchitt\'{e}, Jimenez and Mahadevan (Journal de Math\'ematiques Pures et Appliqu\'ees, 2011). Finally, we prove a crystallization result which states that optimal configurations with energy close to that of a triangular lattice are geometrically close to a triangular lattice.

We give a new and constructive proof of the existence of global-in-time weak solutions of the 3-dimensional incompressible semi-geostrophic equations (SG) in geostrophic coordinates, for arbitrary initial measures with compact support. This new proof, based on semi-discrete optimal transport techniques, works by characterising discrete solutions of SG in geostrophic coordinates in terms of trajectories satisfying an ordinary differential equation. It is advantageous in its simplicity and its explicit relation to Eulerian coordinates through the use of Laguerre tessellations. Using our method, we obtain improved time-regularity for a large class of discrete initial measures, and we compute explicitly two discrete solutions. The method naturally gives rise to an efficient numerical method, which we illustrate by presenting simulations of a 2-dimensional semi-geostrophic flow in geostrophic coordinates generated using a numerical solver for the semi-discrete optimal transport problem coupled with an ordinary differential equation solver., Comment: 35 pages, 2 figures

Addressable self-assembly is the formation of a target structure from a set of unique molecular or colloidal building-blocks, each of which occupies a defined location in the target. The requirement that each type of building-block appears exactly once in each copy of the target introduces severe restrictions on the combinations of particles and on the pathways that lead to successful self-assembly. These restrictions can limit the efficiency of self-assembly and the final yield of the product. In particular, partially formed fragments may compete with each other if their compositions overlap, since they cannot be combined. Here, we introduce a "completability" algorithm to quantify competition between self-assembling fragments and use it to deduce general principles for suppressing the effects of fragment incompatibility in the self-assembly of small addressable clusters. Competition originates from loops in the bonding network of the target structure, but loops may be needed to provide structural rigidity and thermodynamic stability. An optimal compromise can be achieved by careful choice of bonding networks and by promoting semi-hierarchical pathways that rule out competition between early fragments. These concepts are illustrated in simulations of self-assembly in two contrasting addressable targets of 20 unique components each., Comment: 35 pages (preprint style), 12 figures

In this paper we study the class of optimal entropy-transport problems introduced by Liero, Mielke and Savar\'e in Inventiones Mathematicae 211 in 2018. This class of unbalanced transport metrics allows for transport between measures of different total mass, unlike classical optimal transport where both measures must have the same total mass. In particular, we develop the theory for the important subclass of semi-discrete unbalanced transport problems, where one of the measures is diffuse (absolutely continuous with respect to the Lebesgue measure) and the other is discrete (a sum of Dirac masses). We characterize the optimal solutions and show they can be written in terms of generalized Laguerre diagrams. We use this to develop an efficient method for solving the semi-discrete unbalanced transport problem numerically. As an application we study the unbalanced quantization problem, where one looks for the best approximation of a diffuse measure by a discrete measure with respect to an unbalanced transport metric. We prove a type of crystallization result in two dimensions -- optimality of a locally triangular lattice with spatially varying density -- and compute the asymptotic quantization error as the number of Dirac masses tends to infinity.

We study the Ollivier-Ricci curvature of graphs as a function of the chosen idleness. We show that this idleness function is concave and piecewise linear with at most $3$ linear parts, with at most $2$ linear parts in the case of a regular graph. We then apply our result to show that the idleness function of the Cartesian product of two regular graphs is completely determined by the idleness functions of the factors.

We study pattern formation in a compressed elastic film which delaminates from a substrate. Our key tool is the determination of rigorous upper and lower bounds on the minimum value of a suitable energy functional. The energy consists of two parts, describing the two main physical effects. The first part represents the elastic energy of the film, which is approximated using the von K\'arm\'an plate theory. The second part represents the fracture or delamination energy, which is approximated using the Griffith model of fracture. A simpler model containing the first term alone was previously studied with similar methods by several authors, assuming that the delaminated region is fixed. We include the fracture term, transforming the elastic minimization into a free-boundary problem, and opening the way for patterns which result from the interplay of elasticity and delamination. After rescaling, the energy depends on only two parameters: the rescaled film thickness, $\sigma$, and a measure of the bonding strength between the film and substrate, $\gamma$. We prove upper bounds on the minimum energy of the form $\sigma^a \gamma^b$ and find that there are four different parameter regimes corresponding to different values of $a$ and $b$ and to different folding patterns of the film. In some cases the upper bounds are attained by self-similar folding patterns as observed in experiments. Moreover, for two of the four parameter regimes we prove matching, optimal lower bounds.

Michael Ortiz and Gustavo Gioia showed in the 90s that the complex patterns arising in compressed elastic films can be analyzed within the context of the calculus of variations. Their initial work focused on films partially debonded from the substrate, subject to isotropic compression arising from the difference in thermal expansion coefficients between film and substrate. In the following two decades different geometries have been studied, as for example anisotropic compression. We review recent mathematical progress in this area, focusing on the rich phase diagram of partially debonded films with a lateral boundary condition.

In this paper we develop a numerical method for solving a class of optimization problems known as optimal location or quantization problems. The target energy can be written either in terms of atomic measures and the Wasserstein distance or in terms of weighted points and power diagrams (generalized Voronoi diagrams). The latter formulation is more suitable for computation. We show that critical points of the energy are centroidal power diagrams, which are generalizations of centroidal Voronoi tessellations, and that they can be approximated by a generalization of Lloyd's algorithm (Lloyd's algorithm is a common method for finding centroidal Voronoi tessellations). We prove that the algorithm is energy decreasing and prove a convergence theorem. Numerical experiments suggest that the algorithm converges linearly. We illustrate the algorithm in two and three dimensions using simple models of optimal location and crystallization. In particular, we test a conjecture about the optimality of the BCC lattice for a simplified model of block copolymers.

Carbon sequestration is the process of capture and long-term storage of atmospheric carbon dioxide (CO2) with the aim to avoid dangerous climate change. In this paper, we propose a simple mathematical model (a coupled system of nonlinear ODEs) to capture some of the dynamical effects produced by adding charcoal to fertile soils. The main goal is to understand to which extent charcoal is able to lock up carbon in soils. Our results are preliminary in the sense that we do not solve the CO2 sequestration problem. Instead, we do set up a flexible modeling framework in which the interaction between charcoal and soil can be tackled by means of mathematical tools. We show that our model is well-posed and has interesting large-time behaviour. Depending on the reference parameter range (e.g. type of soil) and chosen time scale, numerical simulations suggest that adding charcoal typically postpones the release of CO2.