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()
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图1. MD模拟采用的(a)GO模型及其尺寸; (b)苯酚、α-萘酚和4-辛基酚的结构; (c)立方盒子的尺寸及苯酚(绿色)、α-萘酚(紫色)和4-辛基酚(黄色)在GO表面竞争吸附体系的初始结构
Fig. 1. (a) GO model, (b) structures of phenol, α-naphthol and 4-octyl-phenol molecules in MD simulations, and (c) initial configuration of phenol (green), α-naphthol (purple) and 4-octyl-phenol (yellow) molecules in the competitive system
