Michael A. Klatt

Minkowski tensor shape analysis of cellular, granular and porous structures

Predicting physical properties of materials with spatially complex structures is one of the most challenging problems in material science. One key to a better understanding of such materials is the geometric characterization of their spatial structure. Minkowski tensors are tensorial shape indices that allow quantitative characterization of the anisotropy of complex materials and are particularly well suited for developing structure-property relationships for tensor-valued or orientation-dependent physical properties. They are fundamental shape indices, in some sense being the simplest generalization of the concepts of volume, surface and integral curvatures to tensor-valued quantities. Minkowski tensors are based on a solid mathematical foundation provided by integral and stochastic geometry, and are endowed with strong robustness and completeness theorems. The versatile definition of Minkowski tensors applies widely to different types of morphologies, including ordered and disordered structures. Fast linear-time algorithms are available for their computation. This article provides a practical overview of the different uses of Minkowski tensors to extract quantitative physically-relevant spatial structure information from experimental and simulated data, both in 2D and 3D. Applications are presented that quantify (a) alignment of co-polymer films by an electric field imaged by surface force microscopy; (b) local cell anisotropy of spherical bead pack models for granular matter and of closed-cell liquid foam models; (c) surface orientation in open-cell solid foams studied by X-ray tomography; and (d) defect densities and locations in molecular dynamics simulations of crystalline copper.

Butterfly gyroid nanostructures as a time-frozen glimpse of intracellular membrane development

High-resolution microscopy of hierarchically organized solid gyroid nanostructures sheds light on the underlying dynamic formation process. The formation of the biophotonic gyroid material in butterfly wing scales is an exceptional feat of evolutionary engineering of functional nanostructures. It is hypothesized that this nanostructure forms by chitin polymerization inside a convoluted membrane of corresponding shape in the endoplasmic reticulum. However, this dynamic formation process, including whether membrane folding and chitin expression are simultaneous or sequential processes, cannot yet be elucidated by in vivo imaging. We report an unusual hierarchical ultrastructure in the butterfly Thecla opisena that, as a solid material, allows high-resolution three-dimensional microscopy. Rather than the conventional polycrystalline space-filling arrangement, a gyroid occurs in isolated facetted crystallites with a pronounced size gradient. When interpreted as a sequence of time-frozen snapshots of the morphogenesis, this arrangement provides insight into the formation mechanisms of the nanoporous gyroid material as well as of the intracellular organelle membrane that acts as the template.

Minkowski tensor density formulas for Boolean models

A stationary Boolean model is the union set of random compact particles which are attached to the points of a stationary Poisson point process. For a stationary Boolean model with convex grains we consider a recently developed collection of shape descriptors, the so called Minkowski tensors. By combining spatial and probabilistic averaging we define Minkowski tensor densities of a Boolean model. These densities are global characteristics of the union set which can be estimated from observations. In contrast local characteristics like the mean Minkowski tensor of a single random particle cannot be observed directly, since the particles overlap. We relate the global to the local properties by density formulas for the Minkowski tensors. These density formulas generalize the well known formulas for intrinsic volume densities and are obtained by applying results from translative integral geometry. For an isotropic Boolean model we observe that the Minkowski tensor densities are proportional to the intrinsic volume densities, whereas for a non-isotropic Boolean model this is usually not the case. Our results support the idea that the degree of anisotropy of a Boolean model may be expressed in terms of the Minkowski tensor densities. Furthermore we observe that for smooth grains the mean curvature radius function of a particle can be reconstructed from the Minkowski tensor densities. In a simulation study we determine numerically Minkowski tensor densities for non-isotropic Boolean models based on ellipses and on rectangles in two dimensions and find excellent agreement with the derived analytic density formulas. The tensor densities can be used to characterize the orientational distribution of the grains and to estimate model parameters for non-isotropic distributions.

Characterization of maximally random jammed sphere packings: Voronoi correlation functions

We characterize the structure of maximally random jammed (MRJ) sphere packings by computing the Minkowski functionals (volume, surface area, and integrated mean curvature) of their associated Voronoi cells. The probability distribution functions of these functionals of Voronoi cells in MRJ sphere packings are qualitatively similar to those of an equilibrium hard-sphere liquid and partly even to the uncorrelated Poisson point process, implying that such local statistics are relatively structurally insensitive. This is not surprising because the Minkowski functionals of a single Voronoi cell incorporate only local information and are insensitive to global structural information. To improve upon this, we introduce descriptors that incorporate nonlocal information via the correlation functions of the Minkowski functionals of two cells at a given distance as well as certain cell-cell probability density functions. We evaluate these higher-order functions for our MRJ packings as well as equilibrium hard spheres and the Poisson point process. It is shown that these Minkowski correlation and density functions contain visibly more information than the corresponding standard pair-correlation functions. We find strong anticorrelations in the Voronoi volumes for the hyperuniform MRJ packings, consistent with previous findings for other pair correlations [A. Donev et al., Phys. Rev. Lett. 95, 090604 (2005)PRLTAO0031-900710.1103/PhysRevLett.95.090604], indicating that large-scale volume fluctuations are suppressed by accompanying large Voronoi cells with small cells, and vice versa. In contrast to the aforementioned local Voronoi statistics, the correlation functions of the Voronoi cells qualitatively distinguish the structure of MRJ sphere packings (prototypical glasses) from that of not only the Poisson point process but also the correlated equilibrium hard-sphere liquids. Moreover, while we did not find any perfect icosahedra (the locally densest possible structure in which a central sphere contacts 12 neighbors) in the MRJ packings, a preliminary Voronoi topology analysis indicates the presence of strongly distorted icosahedra.

Characterization of maximally random jammed sphere packings. II. Correlation functions and density fluctuations

In the first paper of this series, we introduced Voronoi correlation functions to characterize the structure of maximally random jammed (MRJ) sphere packings across length scales. In the present paper, we determine a variety of different correlation functions that arise in rigorous expressions for the effective physical properties of MRJ sphere packings and compare them to the corresponding statistical descriptors for overlapping spheres and equilibrium hard-sphere systems. Such structural descriptors arise in rigorous bounds and formulas for effective transport properties, diffusion and reactions constants, elastic moduli, and electromagnetic characteristics. First, we calculate the two-point, surface-void, and surface-surface correlation functions, for which we derive explicit analytical formulas for finite hard-sphere packings. We show analytically how the contact Dirac delta function contribution to the pair correlation function g_{2}(r) for MRJ packings translates into distinct functional behaviors of these two-point correlation functions that do not arise in the other two models examined here. Then we show how the spectral density distinguishes the MRJ packings from the other disordered systems in that the spectral density vanishes in the limit of infinite wavelengths; i.e., these packings are hyperuniform, which means that density fluctuations on large length scales are anomalously suppressed. Moreover, for all model systems, we study and compute exclusion probabilities and pore size distributions, as well as local density fluctuations. We conjecture that for general disordered hard-sphere packings, a central limit theorem holds for the number of points within an spherical observation window. Our analysis links problems of interest in material science, chemistry, physics, and mathematics. In the third paper of this series, we will evaluate bounds and estimates of a host of different physical properties of the MRJ sphere packings that are based on the structural characteristics analyzed in this paper.

Direct relations between morphology and transport in Boolean models

We study the relation of permeability and morphology for porous structures composed of randomly placed overlapping circular or elliptical grains, so-called Boolean models. Microfluidic experiments and lattice Boltzmann simulations allow us to evaluate a power-law relation between the Euler characteristic of the conducting phase and its permeability. Moreover, this relation is so far only directly applicable to structures composed of overlapping grains where the grain density is known a priori. We develop a generalization to arbitrary structures modeled by Boolean models and characterized by Minkowski functionals. This generalization works well for the permeability of the void phase in systems with overlapping grains, but systematic deviations are found if the grain phase is transporting the fluid. In the latter case our analysis reveals a significant dependence on the spatial discretization of the porous structure, in particular the occurrence of single isolated pixels. To link the results to percolation theory we performed Monte Carlo simulations of the Euler characteristic of the open cluster, which reveals different regimes of applicability for our permeability-morphology relations close to and far away from the percolation threshold.

Morphometric analysis in gamma-ray astronomy using Minkowski functionals - Source detection via structure quantification

Aims. H.E.S.S. observes an increasing number of large extended sources. A new technique based on the structure of the sky map is developed to account for these additional structures by comparing them with the common point source analysis. Methods. Minkowski functionals are powerful measures from integral geometry. They can be used to quantify the structure of the counts map, which is then compared with the expected structure of a pure Poisson background. Gamma-ray sources lead to significant deviations from the expected background structure. The standard likelihood ratio method is exclusively based on the number of excess counts and discards all further structure information of large extended sources. The morphometric data analysis incorporates this additional geometric information in an unbiased analysis, i.e., without the need of any prior knowledge about the source. Results. We have successfully applied our method to data of the H.E.S.S. experiment. The morphometric analysis presented here is dedicated to detecting faint extended sources.

Anisotropy in finite continuum percolation: threshold estimation by Minkowski functionals

We examine the interplay between anisotropy and percolation, i.e. the spontaneous formation of a system spanning cluster in an anisotropic model. We simulate an extension of a benchmark model of continuum percolation, the Boolean model, which is formed by overlapping grains. Here we introduce an orientation bias of the grains that controls the degree of anisotropy of the generated patterns. We analyze in the Euclidean plane the percolation thresholds above which percolating clusters in x- and in y-direction emerge. Only in finite systems, distinct differences between effective percolation thresholds for different directions appear. If extrapolated to infinite system sizes, these differences vanish independent of the details of the model. In the infinite system, the uniqueness of the percolating cluster guarantees a unique percolation threshold. While percolation is isotropic even for anisotropic processes, the value of the percolation threshold depends on the model parameters, which we explore by simulating a score of models with varying degree of anisotropy. To which precision can we predict the percolation threshold without simulations? We discuss analytic formulas for approximations (based on the excluded area or the Euler characteristic) and compare them to our simulation results. Empirical parameters from similar systems allow for accurate predictions of the percolation thresholds (with deviations of <5% in our examples), but even without any empirical parameters, the explicit approximations from integral geometry provide, at least for the systems studied here, lower bounds that capture well the qualitative dependence of the percolation threshold on the system parameters (with deviations of -). As an outlook, we suggest further candidates for explicit and geometric approximations based on second moments of the so-called Minkowski functionals.

Characterization of maximally random jammed sphere packings. III. Transport and electromagnetic properties via correlation functions

In the first two papers of this series, we characterized the structure of maximally random jammed (MRJ) sphere packings across length scales by computing a variety of different correlation functions, spectral functions, hole probabilities, and local density fluctuations. From the remarkable structural features of the MRJ packings, especially its disordered hyperuniformity, exceptional physical properties can be expected. Here we employ these structural descriptors to estimate effective transport and electromagnetic properties via rigorous bounds, exact expansions, and accurate analytical approximation formulas. These property formulas include interfacial bounds as well as universal scaling laws for the mean survival time and the fluid permeability. We also estimate the principal relaxation time associated with Brownian motion among perfectly absorbing traps. For the propagation of electromagnetic waves in the long-wavelength limit, we show that a dispersion of dielectric MRJ spheres within a matrix of another dielectric material forms, to a very good approximation, a dissipationless disordered and isotropic two-phase medium for any phase dielectric contrast ratio. We compare the effective properties of the MRJ sphere packings to those of overlapping spheres, equilibrium hard-sphere packings, and lattices of hard spheres. Moreover, we generalize results to micro- and macroscopically anisotropic packings of spheroids with tensorial effective properties. The analytic bounds predict the qualitative trend in the physical properties associated with these structures, which provides guidance to more time-consuming simulations and experiments. They especially provide impetus for experiments to design materials with unique bulk properties resulting from hyperuniformity, including structural-color and color-sensing applications.

Second Order Analysis of Geometric Functionals of Boolean Models

This chapter presents asymptotic covariance formulae and central limit theorems for geometric functionals, including volume, surface area, and all Minkowski functionals and translation invariant Minkowski tensors as prominent examples, of stationary Boolean models. Special focus is put on the anisotropic case. In the (anisotropic) example of aligned rectangles, we provide explicit analytic formulae and compare them with simulation results. We discuss which information about the grain distribution second moments add to the mean values.