论文标题
球形陷阱的自相互作用颗粒的异常吸附动力学
Anomalous sorption kinetics of self-interacting particles by a spherical trap
论文作者
论文摘要
在本文中,我们提出了一个计算框架,以研究暴露于模拟(振荡)细胞膜的气泡表面吸引的正离子和负离子之间的相关运动。表面活性剂的相关扩散是通过泊松 - 静脉planck(PNP)系统来描述的,其中漂移项由电势梯度给出,该电位包括气泡的影响和载体之间的库仑相互作用。后一个项是从自洽的泊松方程的解中获得的。对于非常短的Debye长度,可以采用所谓的准中性极限,从而大大简化了系统,从而允许更快的数值模拟。该论文有四个主要目标。第一个是提出一个PNP模型,该模型描述了存在陷阱的离子电荷。第二个是在当前开发下提供基准测试,以验证简化的多尺度模型[1]。第三个是探索描述阴离子尾巴之间相互作用的术语的相关性。最后一个是通过与越来越小的debye长度的详细数值模拟进行定量探索准中性极限的有效性。为了实现这些目标,我们为非线性PNP系统的数值解决方案提出了一种简单有效的交替方向隐式方法,该方法可以保证时空中的二阶精度,而无需在每个时间步骤中对非线性方程进行解决方案。还提出了针对准中性附近的简化PNP系统的新的半图案方案。
In this paper we propose a computational framework for the investigation of the correlated motion between positive and negative ions exposed to the attraction of a bubble surface that mimics the (oscillating) cell membrane. The correlated diffusion of surfactants is described by a Poisson-Nernst-Planck (PNP) system, in which the drift term is given by the gradient of a potential which includes both the effect of the bubble and the Coulomb interaction between the carriers. The latter term is obtained from the solution of a self-consistent Poisson equation. For very short Debye lengths one can adopt the so called Quasi-Neutral limit which drastically simplifies the system, thus allowing for much faster numerical simulations. The paper has four main objectives. The first one is to present a PNP model that describes ion charges in presence of a trap. The second one is to provide benchmark tests for the validation of simplified multiscale models under current development [1]. The third one is to explore the relevance of the term describing the interaction among the apolar tails of the anions. The last one is to quantitatively explore the validity of the Quasi-Neutral limit by comparison with detailed numerical simulation for smaller and smaller Debye lengths. In order to reach these goals, we propose a simple and efficient Alternate Direction Implicit method for the numerical solution of the non-linear PNP system, which guarantees second order accuracy both in space and time, without requiring solution of nonlinear equation at each time step. New semi-implicit scheme for a simplified PNP system near quasi neutrality is also proposed.