Computer simulations at the atomistic scale play an increasing important role in understanding the structure features, and the structure–property relationships of glass and amorphous materials. In this paper, we reviewed atomistic simulation methods ranging from first principles calculations and ab initio molecular dynamics (AIMD) simulations, to classical molecular dynamics (MD), and meso-scale kinetic Monte Carlo (KMC) simulations and their applications to study the reactions and interactions of inorganic glasses with water and the dissolution behaviors of inorganic glasses. Particularly, the use of these simulation methods in understanding the reaction mechanisms of water with oxide glasses, water–glass interfaces, hydrated porous silica gels formation, the structure and properties of multicomponent glasses, and microstructure evolution are reviewed. The advantages and disadvantageous of these simulation methods are discussed and the current challenges and future direction of atomistic simulations in glass dissolution presented.

原子尺度的计算机模拟在理解玻璃和非晶态材料的结构特征以及结构与特性之间的关系中起着越来越重要的作用。在本文中，我们回顾了原子模拟方法，从第一性原理计算和从头算分子动力学（AIMD）模拟，到经典分子动力学（MD）和中尺度动力学蒙特卡洛（KMC）模拟及其在研究反应中的应用玻璃与水的相互作用，无机玻璃的溶解行为。特别是，使用这些模拟方法来了解水与氧化物玻璃的反应机理，水-玻璃界面，水合多孔硅胶的形成，多组分玻璃的结构和性能，和微观结构的演变进行了审查。讨论了这些模拟方法的优缺点，并介绍了玻璃溶解中原子模拟的当前挑战和未来方向。