School of Mathematical Sciences, Queensland University of Technology, Brisbane, Australia.
J Chem Phys. 2020 Aug 21;153(7):074115. doi: 10.1063/5.0010810.
Mathematical models of diffusive transport underpin our understanding of chemical, biochemical, and biological transport phenomena. Analysis of such models often focuses on relatively simple geometries and deals with diffusion through highly idealized homogeneous media. In contrast, practical applications of diffusive transport theory inevitably involve dealing with more complicated geometries as well as dealing with heterogeneous media. One of the most fundamental properties of diffusive transport is the concept of mean particle lifetime or mean exit time, which are particular applications of the concept of first passage time and provide the mean time required for a diffusing particle to reach an absorbing boundary. Most formal analysis of mean particle lifetime applies to relatively simple geometries, often with homogeneous (spatially invariant) material properties. In this work, we present a general framework that provides exact mathematical insight into the mean particle lifetime, and higher moments of particle lifetime, for point particles diffusing in heterogeneous discs and spheres with radial symmetry. Our analysis applies to geometries with an arbitrary number and arrangement of distinct layers, where transport in each layer is characterized by a distinct diffusivity. We obtain exact closed-form expressions for the mean particle lifetime for a diffusing particle released at an arbitrary location, and we generalize these results to give exact, closed-form expressions for any higher-order moment of particle lifetime for a range of different boundary conditions. Finally, using these results, we construct new homogenization formulas that provide an accurate simplified description of diffusion through heterogeneous discs and spheres.
扩散输运的数学模型是我们理解化学、生化和生物输运现象的基础。这些模型的分析通常侧重于相对简单的几何形状,并处理通过高度理想化的均匀介质的扩散。相比之下,扩散输运理论的实际应用不可避免地涉及更复杂的几何形状和不均匀介质。扩散输运最基本的性质之一是平均粒子寿命或平均逸出时间的概念,这是首次通过时间概念的特殊应用,并提供了扩散粒子到达吸收边界所需的平均时间。平均粒子寿命的大多数正式分析适用于相对简单的几何形状,通常具有均匀(空间不变)的材料特性。在这项工作中,我们提出了一个通用框架,为具有径向对称性的不均匀圆盘和球体中扩散的点粒子的平均粒子寿命和粒子寿命的更高阶矩提供了精确的数学洞察力。我们的分析适用于具有任意数量和排列的不同层的几何形状,其中每个层的输运由不同的扩散系数来描述。我们为在任意位置释放的扩散粒子获得了平均粒子寿命的精确闭式表达式,并将这些结果推广到给出了一系列不同边界条件下任意阶粒子寿命的精确闭式表达式。最后,使用这些结果,我们构建了新的均匀化公式,为通过不均匀圆盘和球体的扩散提供了准确的简化描述。