Siani Paulo, Bianchetti Enrico, Liu Hongsheng, Di Valentin Cristiana
Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, 20125 Milano, Italy.
J Chem Phys. 2021 Jan 21;154(3):034702. doi: 10.1063/5.0035678.
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through comparison with sophisticated quantum mechanical calculations. Here, a set of CLASS2 force field parameters is optimized to describe the Fe-O cross-interaction through comparison with hybrid density functional theory (HSE06) calculations of the potential energy function for a single water molecule adsorbed on the FeO (001) surface and with density functional tight binding (DFTB+U) molecular dynamics simulations for a water trilayer on the same surface. The performance of the new parameters is assessed through the analysis of the number density profile of a water bulk (12 nm) sandwiched between two magnetite slabs of large surface area. Their transferability is tested for water adsorption on the curved surface of a spherical FeO nanoparticle of realistic size (2.5 nm).
准确描述氧化铁/水界面需要可靠的力场参数，这些参数可通过与复杂的量子力学计算进行比较来确定。在此，通过与吸附在FeO(001)表面的单个水分子势能函数的杂化密度泛函理论(HSE06)计算以及同一表面上的水三层的密度泛函紧束缚(DFTB+U)分子动力学模拟进行比较，优化了一组CLASS2力场参数以描述Fe-O交叉相互作用。通过分析夹在两个大表面积磁铁矿板之间的水体(12 nm)的数密度分布来评估新参数的性能。对实际尺寸(2.5 nm)的球形FeO纳米颗粒曲面上的水吸附测试了它们的转移性。
