On the numerical simulation of diffusion-controlled reactions under local equilibrium conditions
On the numerical simulation of diffusion-controlled reactions under local equilibrium conditions
复制标题
DOI：
10.1016/j.actamat.2008.04.008
复制
发表时间：
2008-09
期刊：
影响因子：
9.4
通讯作者：
H. Larsson;R. Reed
中科院分区：
文献类型：
--
作者：
H. Larsson;R. Reed
为了估计多分量移动边界问题中的界面速度，如果采用锐界面方法，则现有程序需要使用交互式技术。使用交互技术的需要可能会导致收敛问题；随着更多组件的添加，这种情况会变得更加频繁。本文提出了两种新方法，允许在局部平衡的假设下直接根据组分的通量来评估相界面的速度。这些方法假设界面具有固定宽度，其中输入和输出分量以移动界面同时保持局部平衡的方式分布。给出了示例模拟，结果与现有的前向跟踪模拟软件（DICTRA）非常一致；此外，还证明了新方法的卓越收敛性。
To estimate the interfacial velocity in a multicomponent moving boundary problem, existing procedures require an interative technique to be used if a sharp interface method is employed. The need to use an interative technique can cause convergence problems; these become more frequent as more components are added. In this paper, two new methods are suggested which allow the velocity of a phase interface to be evaluated directly from the fluxes of the components under the assumption of local equilibrium. The methods assume that the interface has a fixed width in which the incoming and outgoing components are distributed in a way that moves the interface while maintaining local equilibrium. Example simulations are presented and results are in good agreement with established front-tracking simulation software (DICTRA); moreover, the superior convergence of the new methods is demonstrated.