Aquaporin-4-dependent K(+) and water transport modeled in brain extracellular space following neuroexcitation.

Potassium (K(+)) ions released into brain extracellular space (ECS) during neuroexcitation are efficiently taken up by astrocytes. Deletion of astrocyte water channel aquaporin-4 (AQP4) in mice alters neuroexcitation by reducing ECS [K(+)] accumulation and slowing K(+) reuptake. These effects could involve AQP4-dependent: (a) K(+) permeability, (b) resting ECS volume, (c) ECS contraction during K(+) reuptake, and (d) diffusion-limited water/K(+) transport coupling. To investigate the role of these mechanisms, we compared experimental data to predictions of a model of K(+) and water uptake into astrocytes after neuronal release of K(+) into the ECS. The model computed the kinetics of ECS [K(+)] and volume, with input parameters including initial ECS volume, astrocyte K(+) conductance and water permeability, and diffusion in astrocyte cytoplasm. Numerical methods were developed to compute transport and diffusion for a nonstationary astrocyte-ECS interface. The modeling showed that mechanisms b-d, together, can predict experimentally observed impairment in K(+) reuptake from the ECS in AQP4 deficiency, as well as altered K(+) accumulation in the ECS after neuroexcitation, provided that astrocyte water permeability is sufficiently reduced in AQP4 deficiency and that solute diffusion in astrocyte cytoplasm is sufficiently low. The modeling thus provides a potential explanation for AQP4-dependent K(+)/water coupling in the ECS without requiring AQP4-dependent astrocyte K(+) permeability. Our model links the physical and ion/water transport properties of brain cells with the dynamics of neuroexcitation, and supports the conclusion that reduced AQP4-dependent water transport is responsible for defective neuroexcitation in AQP4 deficiency

Chemical vapor deposition modeling for high temperature materials

The formalism for the accurate modeling of chemical vapor deposition (CVD) processes has matured based on the well established principles of transport phenomena and chemical kinetics in the gas phase and on surfaces. The utility and limitations of such models are discussed in practical applications for high temperature structural materials. Attention is drawn to the complexities and uncertainties in chemical kinetics. Traditional approaches based on only equilibrium thermochemistry and/or transport phenomena are defended as useful tools, within their validity, for engineering purposes. The role of modeling is discussed within the context of establishing the link between CVD process parameters and material microstructures/properties. It is argued that CVD modeling is an essential part of designing CVD equipment and controlling/optimizing CVD processes for the production and/or coating of high performance structural materials

Phase Separation Dynamics in Isotropic Ion-Intercalation Particles

Lithium-ion batteries exhibit complex nonlinear dynamics, resulting from diffusion and phase transformations coupled to ion intercalation reactions. Using the recently developed Cahn-Hilliard reaction (CHR) theory, we investigate a simple mathematical model of ion intercalation in a spherical solid nanoparticle, which predicts transitions from solid-solution radial diffusion to two-phase shrinking-core dynamics. This general approach extends previous Li-ion battery models, which either neglect phase separation or postulate a spherical shrinking-core phase boundary, by predicting phase separation only under appropriate circumstances. The effect of the applied current is captured by generalized Butler-Volmer kinetics, formulated in terms of diffusional chemical potentials, and the model consistently links the evolving concentration profile to the battery voltage. We examine sources of charge/discharge asymmetry, such as asymmetric charge transfer and surface "wetting" by ions within the solid, which can lead to three distinct phase regions. In order to solve the fourth-order nonlinear CHR initial-boundary-value problem, a control-volume discretization is developed in spherical coordinates. The basic physics are illustrated by simulating many representative cases, including a simple model of the popular cathode material, lithium iron phosphate (neglecting crystal anisotropy and coherency strain). Analytical approximations are also derived for the voltage plateau as a function of the applied current

Multiscale Modeling and Simulation of Organic Solar Cells

In this article, we continue our mathematical study of organic solar cells (OSCs) and propose a two-scale (micro- and macro-scale) model of heterojunction OSCs with interface geometries characterized by an arbitrarily complex morphology. The microscale model consists of a system of partial and ordinary differential equations in an heterogeneous domain, that provides a full description of excitation/transport phenomena occurring in the bulk regions and dissociation/recombination processes occurring in a thin material slab across the interface. The macroscale model is obtained by a micro-to-macro scale transition that consists of averaging the mass balance equations in the normal direction across the interface thickness, giving rise to nonlinear transmission conditions that are parametrized by the interfacial width. These conditions account in a lumped manner for the volumetric dissociation/recombination phenomena occurring in the thin slab and depend locally on the electric field magnitude and orientation. Using the macroscale model in two spatial dimensions, device structures with complex interface morphologies, for which existing data are available, are numerically investigated showing that, if the electric field orientation relative to the interface is taken into due account, the device performance is determined not only by the total interface length but also by its shape

Kinetic Intersections as a Source of Information on Rate Coefficients

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Kinetic study of homogeneously mediated electrode reactions in glucose-based biofuel cells.

The use of biofuel cells (BFC) is a promising approach to generate electricity. BFC can be successfully applied to achieve long-term autonomous operation of miniaturized implantable Body-Area-Network (BAN) devices. BAN devices are important for the development of future healthcare technologies. Glucose-based enzymatic BFC are a good option to power BAN devices due to the high availability of the fuel (glucose) in body fluids. Moreover, it shows excellent catalytic selectivity and good chemical safety. In this paper, the design of a glucose-based enzymatic BFC demonstrator is described and the performance of both the individual electrodes and the complete cell is evaluated. The measured maximum power output of the designed BFC-demonstrator was 5.8 µWcm-2. Additionally, the kinetics of the detailed energy conversion processes, occurring inside the BFC system, have been investigated from both an experimental and theoretical point of view. The proposed model describes the glucose oxidation at the anode of a BFC and includes the diffusion for all (electro-) chemically active species. The modeling results are qualitatively and quantitatively in good agreement with the experimental results

A Review of Computational Fluid Dynamics Simulations on PEFC Performance

Among the number of fuel cells in existence, the proton exchange fuel cell (PEFC) has been favoured because of its numerous applications. These applications range from small power generation in cell phones, to stationary power plants or vehicular applications. However, the principle of operation on PEFCs naturally leads to the development of water from the reaction between hydrogen and oxygen. Computational fluid dynamics (CFD) has played an important role in many research and development projects. From automotive to aerospace and even medicine, to the development of fuel cells, by making it possible to investigate different scenarios and fluid flow patterns for optimal performance. CFD allows for in-situ analysis of PEFCs, by studying fluid flow and heat and mass transfer phenomena, thus reducing the need for expensive prototypes and cutting down test-time by a substantial mount. This paper aims at investigating the advances made in the use of CFD as a technique for the performance and optimisation of PEFCs to identify the research and development opportunities in the field, such as the performance of a novel PEFC, with focus on the underlying physics and in-situ analysis of the operations