Silica nanoparticles are used as additives to organic coatings to modify their properties. The interface of inorganic nanoparticles with an organic matrix can be a preferred location for accumulation of water. Surface treatment of nanoparticles with 3-glycidoxypropyltrimethylsilane (silane) is one way to reduce the water accumulation. In this work, using atomistic simulations (MD), we studied the effects of silane treatment on accumulation of water at the interface of nanoparticles. Three different epoxy phases and two methods of deposition of water were simulated. Water molecules were studied at two locations: (i) the interface of nanoparticles, and (ii) in the matrix of coatings. Additionally, the changes in the organic matrix due to surface treatment of nanoparticles were studied. The simulations show how silane treatment affects the interactions of water with nanoparticles in different epoxies, and also how silane treatment reduces the water accumulation in an organic matrix with nanoparticles.

二氧化硅纳米粒子被用作有机涂料的添加剂，以改变其性能。无机纳米颗粒与有机基质的界面可以是水积聚的优选位置。用3-环氧丙氧基丙基三甲基硅烷（硅烷）对纳米粒子进行表面处理是减少水积聚的一种方法。在这项工作中，我们使用原子模拟（MD），研究了硅烷处理对水在纳米颗粒界面上的蓄积的影响。模拟了三种不同的环氧相和两种沉积水的方法。在两个位置研究了水分子：（i）纳米颗粒的界面，以及（ii）在涂层基质中。另外，研究了由于纳米颗粒的表面处理导致的有机基质的变化。