Classical molecular dynamics (MD) simulations were used to study the effects of water on the structural relaxation of the surfaces of bio-active phosphate-based glasses with compositions (P₂O₅)_0.45(CaO)_x(Na₂O)_0.55-x (x = 0.30, 0.35 and 0.40). Direct comparison of the data for the three compositions showed that surfaces with x = 0.30 experienced the highest calcium diffusion, as well as highest sodium concentration at the glass/water interface, confirming these systems as the most soluble of the three compositions studied. Our results also show the importance of surface hydroxylation in the simulation of these types of bio-glasses, which causes differential relaxation of the surfaces, leading to changes in network polymerization that modulate the diffusion of water and modifiers into and out of the glasses, with direct impact on dissolution.

使用经典分子动力学（MD）模拟来研究水对成分为（P ₂ O ₅）_0.45（CaO）_x（Na ₂ O）_0.55-的生物活性磷酸盐基玻璃表面结构弛豫的_影响x（x  = 0.30、0.35和0.40）。直接比较这三种成分的数据表明，具有x的曲面 = 0.30经历了最高的钙扩散以及玻璃/水界面的最高钠浓度，证实了这些系统是所研究的三种组合物中最易溶的。我们的结果还表明，在模拟这些类型的生物玻璃时，表面羟基化非常重要，这会引起表面的差异松弛，从而导致网络聚合发生变化，从而调节水和改性剂向玻璃中的扩散以及从玻璃中扩散出来。对溶出度有直接影响。