Atomistic force field parameters were developed for the TiO₂–water interface by systematic optimization with respect to experimentally determined crystal structures (lattice parameters) and surface thermodynamics (water adsorption enthalpy). Optimized force field parameters were determined for the two cases where TiO₂ was modeled with or without covalent bonding. The nonbonded TiO₂ model can be used to simulate different TiO₂ phases, while the bonded TiO₂ model is particularly useful for simulations of nanosized TiO₂ and biomatter, including protein–surface and nanoparticle–biomembrane simulations. The procedure is easily generalized to parametrize interactions between other inorganic surfaces and biomolecules.

中文翻译：

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TiO _2-水界面经典模拟的力场系统优化

通过对实验确定的晶体结构（晶格参数）和表面热力学（吸水焓）进行系统优化，为TiO _2-水界面开发了原子力场参数。确定了在有或没有共价键的情况下对TiO ₂进行建模的两种情况下的最佳力场参数。非键合的TiO ₂模型可用于模拟不同的TiO ₂相，而键合的TiO ₂模型对于纳米级TiO _2的模拟特别有用。生物物质，包括蛋白质-表面和纳米颗粒-生物膜模拟。该程序很容易推广到其他无机表面和生物分子之间的相互作用。