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
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赵超锋,金佳人,霍英忠,孙陆,艾玥洁
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Adsorption of Phenolic Organic Pollutants on Graphene Oxide: Molecular Dynamics Study
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ZHAO Chaofeng,JIN Jiaren,HUO Yingzhong,SUN Lu,AI Yuejie
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表S2 在竞争吸附过程中GO与苯酚、α-萘酚、4-辛基酚分子在不同时刻的相互作用能量
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Table S2 Interaction energies between GO and POPs molecules in competitive system at different periods
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| Time/ns | Phenol/(kJ•mol-1) | α-naphthol/(kJ•mol-1) | 4-octyl-phenol/(kJ•mol-1) | Coulomb
interaction | L-J
Potential | Total | Coulomb
interaction | L-J
Potential | Total | Coulomb
interaction | L-J
Potential | Total | | 20 | -160.11 | -448.40 | -608.51 | -235.85 | -914.54 | -1150.38 | -71.34 | -980.56 | -1051.90 | | 40 | -240.86 | -533.62 | -774.48 | -288.30 | -960.43 | -1248.73 | -182.74 | -928.42 | -1111.16 | | 60 | -334.12 | -573.27 | -907.39 | -354.11 | -993.34 | -1347.46 | -152.72 | -1013.83 | -1166.55 | | 80 | -215.40 | -672.38 | -887.78 | -363.20 | -959.82 | -1323.02 | -201.10 | -912.11 | -1113.20 | | 100 | -214.74 | -674.05 | -888.79 | -305.51 | -1069.33 | -1374.84 | -179.30 | -918.63 | -1097.92 |
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