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(
)
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Adsorption of Phenolic Organic Pollutants on Graphene Oxide: Molecular Dynamics Study
ZHAO Chaofeng1,JIN Jiaren1,HUO Yingzhong1,SUN Lu2,AI Yuejie1()
)
图6. (a)苯酚、α-萘酚和4-辛基酚分子的吸附自由能; GO与POPs在(b)单独和(c)竞争体系中的相互作用能量; POPs在(d)单独和(e)竞争体系中的疏水面积; GO与POPs官能团在(f)单独和(g)竞争体系中形成的氢键数目
Fig. 6. (a) Potential of mean force of POPs molecules; The interaction energies between GO and POPs molecules in (b) independent and (c) competitive systems, respectively; The hydrophobic areas of POPs molecules in (d) independent and (e) competitive systems, respectively; The hydrogen bonds between GO and POPs molecules in (f) independent and (g) competitive systems, respectively
