pytrax: A simple and efficient random walk implementation for calculating the directional tortuosity of images

Given the huge advances in tomographic imaging capability in recent years, image analysis has become a powerful means of measuring transport and structural properties of porous materials. One of the most important material characteristics is the tortuosity, which is difficult to measure experimentally. We present pytrax: (tortuosity from random axial movements) a simple and efficient random walk method implemented in python to calculate the average tortuosity and orthogonal directional tortuosity components of an image. The code works for both two and three-dimensional images and completes a statistically significant number of walks in parallel for large images in a few minutes using a standard desktop computer. By comparison, a Lattice Boltzmann or finite element simulation on similar sized images can take several hours

Capillary Hysteresis in Neutrally Wettable Fibrous Media: A Pore Network Study of a Fuel Cell Electrode

Hysteresis in the saturation versus capillary pressure curves of neutrally wettable fibrous media was simulated with a random pore network model using a Voronoi diagram approach. The network was calibrated to fit experimental air-water capillary pressure data collected for carbon fibre paper commonly used as a gas diffusion layer in fuel cells. These materials exhibit unusually strong capillary hysteresis, to the extent that water injection and withdrawal occur at positive and negative capillary pressures, respectively. Without the need to invoke contact angle hysteresis, this capillary behaviour is re-produced when using a pore-scale model based on the curvature of a meniscus passing through the centre of a toroid. The classic Washburn relation was shown to produce erroneous results, and its use is not recommended when modelling fibrous media. The important effect of saturation distribution on the effective diffusivity of the medium was also investigated for both water injection and withdrawal cases. The findings have bearing on the understanding of both capillarity in fibrous media and fuel cell design

Fluid Transport Properties from 3D Tomographic Images of Electrospun Carbon Electrodes for Flow Batteries

Three-dimensional x-ray computer tomography images were obtained of electrospun poly(acrylonitrile) electrodes for a flow battery. The materials were imaged before and after carbonization. Information about the internal morphology; local fiber size and porosity, was analyzed and provided key insights into both the electrospinning and carbonizing processes. It was found that traditional imaging techniques may not be suitable for materials generated through electrospinning as it is a highly dynamic process. The fiber size tended to vary throughout the process while the porosity was relatively constant. Viscous flow was modelled through the material using the Lattice Boltzmann Method and the 3D flow fields that resulted provided further information about the role of heterogenous features on the performance of an electrospun electrode in a flow battery. The local porosity of the material had the largest effect on the material’s flow dynamics

Probing the Structure-Performance Relationship of Lithium-Ion Battery Cathodes Using Pore-Networks Extracted from Three-Phase Tomograms

Pore-scale simulations of Li-ion battery electrodes were conducted using both pore-network modeling and direct numerical simulation. Ternary tomographic images of NMC811 cathodes were obtained and used to create the pore-scale computational domains. A novel network extraction method was developed to manage the extraction of N-phase networks which was used to extract all three phases of NMC-811 electrode along with their interconnections Pore network results compared favorably with direct numerical simulations (DNS) in terms of effective transport properties of each phase but were obtained in significantly less time. Simulations were then conducted with combined diffusion-reaction to simulate the limiting current behavior. It was found that when considering only ion and electron transport, the electrode structure could support current densities about 300 times higher than experimentally observed values. Additional case studies were conducted to illustrate the necessity of ternary images which allow separate consideration of carbon binder domain and active material. The results showed a 24.4% decrease in current density when the carbon binder was treated as a separate phase compared to lumping the CBD and active material into a single phase. The impact of nanoporosity in the carbon binder phase was also explored and found to enhance the reaction rate by 16.8% compared to solid binder. In addition, the developed technique used 58 times larger domain volume than DNS which opens up the possibility of modelling much larger tomographic data sets, enabling representative areas of typically inhomogeneous battery electrodes to be modelled accurately, and proposes a solution to the conflicting needs of high-resolution imaging and large volumes for image-based modelling. For the first time, three-phase pore network modelling of battery electrodes has been demonstrated and evaluated, opening the path towards a new modelling framework for lithium ion batteries

A method for measuring relative in-plane diffusivity of thin and partially saturated porous media: an application to fuel cell gas diffusion layers

A new experimental technique, extended from similar work on dry materials, is presented for measuring the in-plane components of the relative diffusivity tensor for partially saturated porous media. The method utilizes a custom-built holder and measures the transient response to oxygen concentration changes at the boundaries of a porous sample placed between two plates surrounded by a cooling block. The apparatus is kept close to the freezing temperature of water to ensure stable saturation throughout the experiment. Fick's second law is used to fit the transient change in concentration to a numerical solution to obtain the diffusion coefficient for samples of differing saturation. As expected the effective gas diffusivity is found to decrease with increasing water saturation of the media as the porosity is reduced and the tortuosity of the diffusion pathways increased. After extensive validation, this new technique is used to determine the relative in-plane diffusivity of some common fuel cell gas diffusion layer materials. The results are found to follow a power-law function dependent on the saturation consistent with previous modelling work. Samples without hydrophobic treatment are found to have lower relative gas diffusivity, compared with treated samples for the same average saturation

OpenPNM: A Pore Network Modeling Package

Pore network modeling is a widely used technique for simulating multiphase transport in porous materials, but there are very few software options available. This work outlines the OpenPNM package that was jointly developed by several porous media research groups to help address this gap. OpenPNM is written in Python using NumPy and SciPy for most mathematical operations, thus combining Python's ease of use with the performance necessary to perform large simulations. The package assists the user with managing and interacting with all the topological, geometrical, and thermophysical data. It also includes a suite of commonly used algorithms for simulating percolation and performing transport calculations on pore networks. Most importantly, it was designed to be highly flexible to suit any application and be easily customized to include user-specified pore-scale physics models. The framework is fast, powerful, and concise. An illustrative example is included that determines the effective diffusivity through a partially water-saturated porous material with just 29 lines of code

GagCM9-Specific CD8+ T Cells Expressing Limited Public TCR Clonotypes Do Not Suppress SIV Replication In Vivo

Several lines of evidence suggest that HIV/SIV-specific CD8+ T cells play a critical role in the control of viral replication. Recently we observed high levels of viremia in Indian rhesus macaques vaccinated with a segment of SIVmac239 Gag (Gag45–269) that were subsequently infected with SIVsmE660. These seven Mamu-A*01+ animals developed CD8+ T cell responses against an immunodominant epitope in Gag, GagCM9, yet failed to control virus replication. We carried out a series of immunological and virological assays to understand why these Gag-specific CD8+ T cells could not control virus replication in vivo. GagCM9-specific CD8+ T cells from all of the animals were multifunctional and were found in the colonic mucosa. Additionally, GagCM9-specific CD8+ T cells accessed B cell follicles, the primary residence of SIV-infected cells in lymph nodes, with effector to target ratios between 20–250 GagCM9-specific CD8+ T cells per SIV-producing cell. Interestingly, vaccinated animals had few public TCR clonotypes within the GagCM9-specific CD8+ T cell population pre- and post-infection. The number of public TCR clonotypes expressed by GagCM9-specific CD8+ T cells post-infection significantly inversely correlated with chronic phase viral load. It is possible that these seven animals failed to control viral replication because of the narrow TCR repertoire expressed by the GagCM9-specific CD8+ T cell population elicited by vaccination and infection

Resistor-Network Modeling of Ionic Conduction in Polymer Electrolytes

A resistor- and pore-network methodology is used to examine transport of ions in various ion-conducting polymers. The model is used to examine ion conduction in random and correlated (at the mesoscale) distributions of high and low conductive domains showing the impact that defects or different conduction modes have on overall effective conductivity and percolation. The specific case of Nafion is modeled where swelling is accounted for as well as a spatially varying conductivity within the nanodomains. The model is also used to investigate conduction in thin-films, where a substantial drop in conductivity is witnessed for films less than 50 nm thick. The model shows good agreement with experimental data and provides a methodology for efficient multiscale modeling of transport in ion-conducting polymers from the nanoscale morphology through the mesoscale transport pathways to the observable macroscale properties

Simulating volume-controlled invasion of a non-wetting fluid in volumetric images using basic image processing tools

A new algorithm is presented for simulating volume-controlled invasion of a non-wetting phase into voxel images. This method is complementary to the traditional morphological image opening method which mimics pressure-based invasion. A key advantage of the volume-based approach is that all saturations between 0 and 1 can obtained rather than the irregularly and widely spaced saturation steps obtained by pressure-based methods. Because of the incremental increases in saturation, it becomes possible to correctly predict defending phase trapping, which is not the case when pressure-based steps are applied. The algorithm is validated against morphological image opening and obtains near perfect agreement at equal saturations as expected from theory. It is also demonstrated that a volume-controlled capillary pressure curve can be obtained that displays the characteristic jumps in capillary pressure, and moreover, the envelop of peak pressures yields the pressure-based capillary pressure obtained by morphological opening, so in fact the results of the proposed algorithm are a superset of the morphological approach. Finally, results are compared to multiphase lattice Boltzmann and qualitatively similar results were achieved in substantially less time. The lattice Boltzmann method is more flexible in terms of variable contact angle and inclusion of viscous effects, but for quasi-static volume-based injection of a non-wetting fluid, the proposed method is viable alternative