有限尺寸颗粒在随机壁面通道中的扩散
Diffusion of finite-size particles in channels with random walls
摘要：
化学品或示踪剂分子通过含有不规则形状通道的复杂系统的扩散在许多应用中是重要的。大多数基于著名的菲克-雅各布斯方程的理论研究都集中在无限小粒子和反射边界的理想情况下。在这项研究中，我们使用数值模拟来考虑有限尺寸的颗粒通过不对称的二维通道的运输。此外，我们检查瞬态结合的分子的通道壁，通过施加粘性边界条件。考虑到在水凝胶中扩散病原体的应用，我们考虑了在独立通道中扩散的粒子的集合，其特征在于共同的结构参数。我们将我们的长时间有效扩散系数的结果与Dagdug和Pineda [J. Chem. Phys.，2012，137，024107]。
英文摘要：
Diffusion of chemicals or tracer molecules through complex systems containing irregularly shaped channels is important in many applications. Most theoretical studies based on the famed Fick-Jacobs equation focus on the idealised case of infinitely small particles and reflecting boundaries. In this study we use numerical simulations to consider the transport of finite-sized particles through asymmetrical two-dimensional channels. Additionally, we examine transient binding of the molecules to the channel walls by applying sticky boundary conditions. With the application of diffusing pathogens in hydrogels in mind, we consider an ensemble of particles diffusing in independent channels, which are characterised by common structural parameters. We compare our results for the long-time effective diffusion coefficient with a recent theoretical formula obtained by Dagdug and Pineda [J. Chem. Phys., 2012, 137, 024107].
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