Abstract Calcium sulfates such as anhydrite, hemihydrate, and gypsum find widespread use in building materials, implants, and tissue healing. We introduce a simple and compatible atomistic force field for all calcium sulfate phases that reproduces a wide range of experimental data including lattice parameters, surface, hydration, mechanical, and thermal properties in 1% to 5% accuracy relative to experiments. The performance is several times better than prior force fields and DFT methods, which lead to errors in structures and energies up to 100%. We explain (hkl) cleavage energies, the dynamics of (hkl) water interfaces, and new insights into molecular origins of crystal-facet specific hydration and solubility. Impressive agreement of computed and experimentally measured hydration energies is shown. The models add to the Interface force field (IFF) and are compatible with multiple force fields (CHARMM, AMBER, GROMOS, CVFF, PCFF, OPLS-AA) for property predictions of sulfate-containing materials from atoms to the large nanometer scale.

中文翻译：

---

硫酸钙矿物的力场预测结构、水合和界面特性

摘要 硫酸钙，如硬石膏、半水合物和石膏，广泛用于建筑材料、植入物和组织愈合。我们为所有硫酸钙相引入了一个简单且兼容的原子力场，它以相对于实验的 1% 到 5% 的精度再现了广泛的实验数据，包括晶格参数、表面、水合作用、机械和热性能。性能比先前的力场和 DFT 方法好几倍，这导致结构和能量的误差高达 100%。我们解释了 (hkl) 裂解能、(hkl) 水界面的动力学，以及对晶面特定水合和溶解度的分子起源的新见解。显示了计算和实验测量的水合能的惊人一致性。