本研究利用反應力場於分子動力學模擬,建立矽膠與水氣分子動力學模型,應用於水氣分子的表面擴散動力學分析。反應力場為一種新的力場,可成功用於描述原子間鍵結及斷鍵的狀態。本研究探討孔徑大小從0~2 nm的矽膠與水分子表面作用。
We present our study of silica-water interface using reactive force field (ReaxFF) molecular dynamics simulations. In addition, the diffusion dynamics of water is analyzed. The ReaxFF is a state-of-the-art simulation force field that provides accurate modeling of bond breaking and formation process. Our simulations implement the range of water-filled silica nanopore diameters from 0 to 2 nm.