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S1 在单独吸附体系中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 S1 Interaction energies between GO and POPs molecules in independent 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 | -44.10 | -866.02 | -910.12 | -317.12 | -1172.76 | -1489.87 | -195.98 | -1311.17 | -1507.15 | | 40 | -174.71 | -877.44 | -1052.16 | -388.46 | -1276.89 | -1665.35 | -162.60 | -1359.01 | -1521.60 | | 60 | -124.19 | -897.25 | -1021.45 | -405.37 | -1243.64 | -1649.01 | -96.07 | -1340.12 | -1436.19 | | 80 | -167.61 | -864.44 | -1032.05 | -358.80 | -1313.62 | -1672.42 | -125.83 | -1454.64 | -1580.47 | | 100 | -237.23 | -880.63 | -1117.87 | -251.36 | -1338.97 | -1590.33 | -62.78 | -1344.93 | -1407.71 |
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