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arXiv 2202.02552math.NAcs.NA
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吸附动力学的多尺度建模

Multiscale Modeling of Sorption Kinetics

Clarissa Astuto, Antonio Raudino, Giovanni Russo

AI总结:

本文提出并验证了一个多尺度模型,用短程势和渐近分析导出的边界条件描述存在捕获边界时的粒子扩散,并考察了气泡表面附近的饱和效应,通过一维、二维及不同几何测试验证了模型有效性。

摘要:

在本文中,我们提出并验证了一个多尺度模型,用于描述存在捕获边界时的粒子扩散。我们从漂移-扩散方程出发,其中漂移项描述了气泡陷阱的效应,并通过一个具有吸引项和排斥核心的短程势进行建模。被气泡表面吸引的粒子之间的相互作用由Lennard-Jones势模拟,该势简化了由于离子疏水性质导致的捕获。在我们的模型中,势的效应被一个由质量守恒和渐近分析导出的合适边界条件所替代。假设该势的作用范围为小尺寸$\varepsilon$。考虑对$\varepsilon$进行渐近展开,并通过保留展开中的最低阶项来获得边界条件。我们研究的另一个方面是气泡表面附近高浓度引起的饱和效应。通过在一维、二维和不同几何形状下的若干测试,仔细检验了模型的有效性。

英文摘要:

In this paper we propose and validate a multiscale model for the description of particle diffusion in presence of trapping boundaries. We start from a drift-diffusion equation in which the drift term describes the effect of bubble traps, and is modeled by a short range potential with an attractive term and a repulsive core. The interaction of the particles attracted by the bubble surface is simulated by the Lennard-Jones potential that simplifies the capture due to the hydrophobic properties of the ions. In our model the effect of the potential is replaced by a suitable boundary condition derived by mass conservation and asymptotic analysis. The potential is assumed to have a range of small size $\varepsilon$. An asymptotic expansion in the $\varepsilon$ is considered, and the boundary conditions are obtained by retaining the lowest order terms in the expansion. Another aspect we investigate is saturation effect coming from high concentrations in the proximity of the bubble surface. The validity of the model is carefully checked with several tests in 1D, 2D and different geometries.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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