Diffusion coefficients and MSD measurements on curved membranes and porous media.

We study some geometric aspects that influence the transport properties of particles that diffuse on curved surfaces. We compare different approaches to surface diffusion based on the Laplace-Beltrami operator adapted to predict concentration along entire membranes, confined subdomains along surfaces, or within porous media. Our goal is to summarize, firstly, how diffusion in these systems results in different types of diffusion coefficients and mean square displacement measurements, and secondly, how these two factors are affected by the concavity of the surface, the shape of the possible barriers or obstacles that form the available domains, the sinuosity, tortuosity, and constrictions of the trajectories and even how the observation plane affects the measurements of the diffusion. In addition to presenting a critical and organized comparison between different notions of MSD, in this review, we test the correspondence between theoretical predictions and numerical simulations by performing finite element simulations and illustrate some situations where diffusion theory can be applied. We briefly reviewed computational schemes for understanding surface diffusion and finally, discussed how this work contributes to understanding the role of surface diffusion transport properties in porous media and their relationship to other transport processes.

Surface diffusion in narrow channels on curved domains.

We study the transport properties of diffusing particles restricted to confined regions on curved surfaces. We relate particle mobility to the curvature of the surface where they diffuse and the constraint due to confinement. Applying the Fick-Jacobs procedure to diffusion in curved manifolds shows that the local diffusion coefficient is related to average geometric quantities such as constriction and tortuosity. Macroscopic experiments can record such quantities through an average surface diffusion coefficient. We test the accuracy of our theoretical predictions of the effective diffusion coefficient through finite-element numerical solutions of the Laplace-Beltrami diffusion equation. We discuss how this work contributes to understanding the link between particle trajectories and the mean-square displacement.

Eckhaus selection: The mechanism of pattern persistence in a reaction-diffusion system.

In this work, we show theoretically and numerically that a one-dimensional reaction-diffusion system, near the Turing bifurcation, produces different number of stripes when, in addition to random noise, the Fourier mode of a prepattern used to initialize the system changes. We also show that the Fourier modes that persist are inside the Eckhaus stability regions, while those outside this region follow a wave number selection process not predicted by the linear analysis. To test our results, we use the Brusselator reaction-diffusion system obtaining an excellent agreement between the weakly nonlinear predictions of the real Ginzburg-Landau equations and the numerical solutions near the bifurcation. Although the persistence of patterns is not relevant as a simple generating mechanism of self-organization, it is crucial to understand the formation of patterns that occurs in multiple stages. In this work, we discuss the relevance of our results on the robustness and diversity of solutions in multiple-steps mechanisms of biological pattern formation and auto-organization in growing domains.

Entropic restrictions control the electric conductance of superprotonic ionic solids.

The crystallographic structure of solid electrolytes and other materials determines the protonic conductivity in devices such as fuel cells, ionic-conductors, and supercapacitors. Experiments show that a rise of the temperature in a narrow interval may lead to a sudden increase of several orders of magnitude of the conductivity of some materials, a process called a superprotonic transition. Here, we use a novel macro-transport theory for irregular domains to show that the change of entropic restrictions associated with solid-solid phase or structural transitions controls the sudden change of the ionic conductivity when the superprotonic transition takes place. Specifically, we deduce a general formula for the temperature dependence on the ionic conductivity that fits remarkably well experimental data of superprotonic transitions in doped cesium phosphates and other materials reported in the literature.

Spatio-temporal secondary instabilities near the Turing-Hopf bifurcation.

In this work, we provide a framework to understand and quantify the spatiotemporal structures near the codimension-two Turing-Hopf point, resulting from secondary instabilities of Mixed Mode solutions of the Turing-Hopf amplitude equations. These instabilities are responsible for solutions such as (1) patterns which change their effective wavenumber while they oscillate as well as (2) phase instability combined with a spatial pattern. The quantification of these instabilities is based on the solution of the fourth order polynomial for the dispersion relation, which is solved using perturbation techniques. With the proposed methodology, we were able to identify and numerically corroborate that these two kinds of solutions are generalizations of the well known Eckhaus and Benjamin-Feir-Newell instabilities, respectively. Numerical simulations of the coupled system of real and complex Ginzburg-Landau equations are presented in space-time maps, showing quantitative and qualitative agreement with the predicted stability of the solutions. The relation with spatiotemporal intermittency and chaos is also illustrated.

Patchy spread patterns in three-species bistable systems with facultative mutualism.

A three-species population system under a facultative mutualistic relationship of one of the species is studied. The considered interactions are as follows: facultative between the first species and the second species, obligatory mutualism between the second species and the first one, and the third species is a predator of the first species. For this purpose, we extend the model proposed by Morozov et al., originally used to describe obligatory mutualism, to consider obligatory and facultative mutualism and prove that under adequately selected parameters this system produces a spatial patchy spread of populations or continuous wave fronts. Since the analytical treatment of a three-species model is often prohibitive, we first analyze the interaction between two mutualist species without diffusion and without the presence of the predator. Some parameters are fixed in the bistable regime of the mutualistic species to further consider the influence of the third species. The remaining parameters are then selected to produce patchy patterns under different mortality rates. Finally, the equations of the final three-species system are numerically solved to test the influence of different initial conditions in the formation of patchy populations. It is confirmed that the velocity and the profile of a traveling front are independent on the initial conditions. Our approach opens the way to study more general biological situations.

Relation between the porosity and tortuosity of a membrane formed by disconnected irregular pores and the spatial diffusion coefficient of the Fick-Jacobs model.

In this work, we provide a theoretical relationship between the spatial-dependent diffusion coefficient derived in the Fick-Jacobs (FJ) approximation and the macroscopic diffusion coefficient of a membrane that depends on the porosity, tortuosity, and the constriction factors. Based on simple mass conservation arguments under equilibrium as well as in nonequilibrium conditions, we generalize previous expressions for the effective diffusion coefficient of an irregular pore, originally obtained by Festa and d'Agliano for horizontal and periodic pores, and then extended by Bradley for tortuous periodic pores, to the case of pores with arbitrary geometry. Through a formal definition of the constrictivity factor in terms of the geometry of the pore, our results provide very clear physical interpretation of experimental measurements since they link the local properties of the flow with macroscopic quantities of experimental relevance in the design and optimization of porous materials. The macroscopic diffusion coefficient as well as the spatiotemporal evolution of the concentration profiles inside a pore have been recently measured by using pulse field gradient NMR techniques. The advantage of using the FJ approach is that the spatiotemporal concentration profile inside a pore of irregular geometry is directly related to the pore's shape and, therefore, that the macroscopic diffusion coefficient can be obtained by comparing the spatiotemporal concentration profiles from such experiments with those of the theoretical model. Hence, the present study is relevant for the understanding of the transport properties of porous materials where the shape and arrangement of pores can be controlled at will.

The interplay between phenotypic and ontogenetic plasticities can be assessed using reaction-diffusion models : The case of Pseudoplatystoma fishes.

Every morphological, behavioral, or even developmental character expression of living beings is coded in its genotype and is expressed in its phenotype. Nevertheless, the interplay between phenotypic and ontogenetic plasticities, that is, the capability to manifest trait variations, is a current field of research that needs morphometric, numerical, or even mathematical modeling investigations. In the present work, we are searching for a phenotypic index able to identify the underlying correlation among phenotypic, ontogenetic, and geographic distribution of the evolutionary development of species of the same genus. By studying the case of Pseudoplatystoma fishes, we use their skin patterns as an auxiliary trait that can be reproduced by means of a reaction diffusion (RD) model. From this model, we infer the phenotypic index in terms of one of the parameters appearing in the mathematical equations. To achieve this objective, we perform extensive numerical simulations and analysis of the model equations and link the parameter variations with different environmental and physicochemical conditions in which the individuals develop, and which may be regulated by the ontogenetic plasticity of the species. Our numerical study indicates that the patterns predicted by a set of reaction diffusion equations are not uniquely determined by the value of the parameters of the equation, but also depend on how the process is initiated and on the spatial distribution of values of these parameters. These factors are therefore significant, since they show that an individual's growth dynamics and apparent secondary transport processes, like advection, can be determinant for the alignment of motifs in a skin pattern. Our results allow us to discern the correlation between phenotypic, ontogenetic, and geographic distribution of the different species of Pseudoplatystoma fishes, thus indicating that RD models represent a useful taxonomic tool able to quantify evolutionary indexes.