氧化石墨烯吸附水体中酚类有机污染物的分子动力学模拟
赵超锋1,金佳人1,霍英忠1,孙陆2,艾玥洁1(
)
)
Adsorption of Phenolic Organic Pollutants on Graphene Oxide: Molecular Dynamics Study
ZHAO Chaofeng1,JIN Jiaren1,HUO Yingzhong1,SUN Lu2,AI Yuejie1()
)
图5. (a)竞争吸附体系中三种POPs之间的相互作用能量, (b)单独和(c)竞争体系中POPs最大团簇中的分子数, (d)单独和(e)竞争体系中POPs在GO表面的径向分布函数曲线(g(r))以及半径r范围内相应的分子数目曲线(n(r))
Fig. 5. (a) Interaction energies between different POPs molecules in competitive system; The maximal cluster size of POPs in (b) independent and (c) competitive systems, respectively; The radial distribution functions (g(r)) and coordination numbers (n(r)) of POPs in (d) independent and (e) competitive systems, respectively
