A force field for mackinawite surface simulations in an aqueous environment
A force field for mackinawite surface simulations in an aqueous environment
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DOI：
10.1007/s00214-015-1782-8
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发表时间：
2016-02
影响因子：
1.7
通讯作者：
U. Terranova;N. H. Leeuw
中科院分区：
文献类型：
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作者：
U. Terranova;N. H. Leeuw
我们引入了一个用于描述mackinawite/water界面的力场，该力场是通过精炼得出的，并与水的SPC/Fw模型一致合并，这是一组现有的矿物原子间电位。预测结果与实验结果吻合较好。水在mackinawite低指数表面上的吸附，再现了密度泛函理论在不同水覆盖范围下的计算结果，而水嵌入矿物的行为也与从头算结果非常相似。因此，该力场适用于在水环境中模拟大块mackinawite及其表面。
We introduce a force field for the description of the mackinawite/water interface, which we derive by refining, and consistently merging with the SPC/Fw model of water, a set of existing interatomic potentials for the mineral. The thermal behaviour predicted for bulk mackinawite is in good agreement with experiment. The adsorption of water on the low-index surfaces of mackinawite reproduces results from density functional theory calculations at different water coverages, while the behaviour of water intercalated into the mineral is also remarkably similar to that from ab initio results. The force field is therefore suitable to model bulk mackinawite and its surfaces in an aqueous environment.