A force field for mackinawite surface simulations in an aqueous environment

作者：Terranova Umberto^*; de Leeuw Nora H

来源：Theoretical Chemistry Accounts, 2016, 135(3): 1-9.

DOI：10.1007/s00214-015-1782-8

• Mackinawite/water interface
• Force field
• Molecular dynamics

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.

• 出版日期2016-2-5