论文标题
Fe-Owater交叉相互作用的参数化，用于更准确的FE3O4/水接口模型及其在逼真尺寸的球形FE3O4纳米粒子上的应用
Parametrization of the Fe-Owater cross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4 nanoparticle of realistic size
论文作者
论文摘要
铁氧化铁/水接口的准确描述需要可靠的力场参数，可以通过与复杂的量子机械计算进行比较来开发。这里优化了一组Class2力场参数，以通过与混合密度功能理论（HSE06）的比较来描述Fe-Owater交叉相互作用，该计算的单个水分子的势能函数的计算吸附在Fe3O4（001）（001）表面上的势能函数，并与密度紧密的结合（DFTB+U）分子动力学对水tri tri tri tri-layer tri-layer tri-layer tri-layer tri tri-layer tri tri-layer tri-layer tri-layer tri-layer tri-layer。通过分析夹在两个大表面积的磁铁矿板之间的水量（12 nm）的数量密度曲线（12 nm）的数量密度曲线来评估新参数的性能。它们的可传递性测试了在实际尺寸（2.5 nm）的球形FE3O4纳米粒子的弯曲表面上的水吸附。
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters is optimized to describe the Fe-Owater cross interaction through comparison with hybrid density functional theory (HSE06) calculations of the potential energy function for a single water molecule adsorbed on the Fe3O4 (001) surface and with density functional tight binding (DFTB+U) molecular dynamics simulations for a water tri-layer 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 the water adsorption on the curved surface of a spherical Fe3O4 nanoparticle of realistic size (2.5 nm).
