Simulation of magnesium hydroxide surface and interface
Simulation of magnesium hydroxide surface and interface
复制标题
氢氧化镁表面和界面的模拟
DOI：
10.1016/j.jallcom.2014.05.198
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发表时间：
2014-11
影响因子：
6.2
通讯作者：
Xiangzhong Ren
中科院分区：
文献类型：
--
作者：
Shenhua Song;Qiuhua Yuan;Ping Yang;Xiangzhong Ren
The detailed electronic structures of magnesium hydroxide surfaces were determined using density functional theory. The morphology of the nanostructures in experimental magnesium hydroxide products was analyzed. Moreover, molecular simulations were used to investigate the interface between the magnesium hydroxide surface and polyethylene in a canonical (NVT) ensemble using a COMPASS force field. The interaction binding energy was calculated. The results indicate that the most stable surface contained a bonded OH that stretched outward based on the surface simulations for (0 0 1), (1 1 0), and (1 0 1). The dominant (0 0 1) face could cause to form nano-lamellar magnesium hydroxide with high thermal decomposition temperature. The nano-structured magnesium hydroxide exhibited better binding energies and mechanical properties when incorporating the magnesium hydroxide into polymers. This compound was a suitable flame retardant additive based on these calculations. The results are significant for understanding the structure and properties of magnesium hydroxide modifications.
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