Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes
Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes
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DOI：
10.1103/physrevfluids.6.044309
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发表时间：
2021-04
影响因子：
2.7
通讯作者：
D. Ladiges;A. Nonaka;Katherine Klymko;G. C. Moore;J. Bell;S. Carney;Alejandro L. Garcia;S. Natesh;A. Donev
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文献类型：
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作者：
D. Ladiges;A. Nonaka;Katherine Klymko;G. C. Moore;J. Bell;S. Carney;Alejandro L. Garcia;S. Natesh;A. Donev
在对电解质进行建模时，分子尺度特征（例如双电层）通常在确定细观和宏观尺度动力学方面发挥作用。这些特征无法通过基于连续流体动力学的方法捕获，并且分子动力学等直接模拟方法的计算成本可能很高。在这里，我们提出了一种用于模拟电解质的介观方法，可以缓解这些问题：离散离子随机连续介质过阻尼溶剂（DISCOS）方法。
When modeling electrolytes, molecular scale features, for example the electric double layer, often play a role in determining meso- and macro-scale dynamics. These features cannot be captured by continuum fluid dynamics based approaches, and direct simulation methods such as molecular dynamics can be computationally expensive. Here we present a mesoscale approach for the simulation of electrolytes which alleviates these issues: the discrete ion stochastic continuum overdamped solvent (DISCOS) method.