高等学校化学学报 ›› 2019, Vol. 40 ›› Issue (12): 2534-2541.doi: 10.7503/cjcu20190392

• 物理化学 • 上一篇    下一篇

氧化石墨烯吸附亚甲基蓝的分子动力学模拟

马莹1,王恬2,张恒1,*()   

  1. 1. 山东大学化学与化工学院, 济南 250100
    2. 山东省产品质量检验研究院, 济南 250100
  • 收稿日期:2019-07-15 出版日期:2019-12-04 发布日期:2019-12-04
  • 通讯作者: 张恒 E-mail:zhangheng@sdu.edu.cn
  • 基金资助:
    山东省材料化学安全检测技术重点实验室开放课题(2018SDCLHX002)

Molecular Dynamics Simulation of Adsorption of Methylene Blue by Graphene Oxide

Ying MA1,Tian WANG2,Heng ZHANG1,*()   

  1. 1. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China
    2. Shandong Institute for Product Quality Inspection, Jinan 250100, China
  • Received:2019-07-15 Online:2019-12-04 Published:2019-12-04
  • Contact: Heng ZHANG E-mail:zhangheng@sdu.edu.cn
  • Supported by:
    ? Supported by the Open Task of Shandong Institute for Product Quality Inspection Name of Foundation, China(2018SDCLHX002)

摘要:

采用分子动力学方法研究了亚甲基蓝在不同氧化度的氧化石墨烯表面的吸附行为及其动力学性质, 从微观角度讨论了亚甲基蓝由体相到氧化石墨烯表面的吸附过程及主要作用机制, 并通过亚甲基蓝分子动力学性质解释了氧化石墨烯的氧化度和含氧官能团类型对吸附行为的影响. 结果表明, 吸附过程中, 亚甲基蓝主要受氧化石墨烯表面含氧官能团的静电作用, 以近似垂直氧化石墨烯表面的方向进入, 并以平行的方式吸附于氧化石墨烯表面; 亚甲基蓝不易脱离高氧化度氧化石墨烯的吸附位点; 吸附平衡过程中, 相对于低氧化度的氧化石墨烯, 高氧化度氧化石墨烯对亚甲基蓝的束缚性更强, 同时与亚甲基蓝间相互作用更强; 含氧官能团中的环氧基与亚甲基蓝间的作用势能更强, 且羟基能够与亚甲基蓝间形成氢键结构, 共同保障了亚甲基蓝吸附层的稳定性.

关键词: 氧化石墨烯, 亚甲基蓝, 吸附机制, 分子动力学

Abstract:

The adsorption distribution and kinetic properties of methylene blue on graphene oxide surfaces with different oxidation degrees were studied by molecular dynamics method. The adsorption process and main mechanism of methylene blue from aqueous solution to graphene oxide surface were proposed from the trajectory displacement of methylene blue, and the reasons for the adsorption stability were explained. In the adsorption process, methylene blue is mainly attracted by the electrostatic attraction of oxygen-containing functional groups on the graphene oxide surface and enters the graphene oxide surface vertically, and is concentra-ted on the surface of the graphene oxide in a parallel manner firstly. Methylene blue is not easily desorbed from the adsorption site of high oxidation degree graphene oxide secondly. In the adsorption equilibrium process, comparing with the low oxidation degree graphene oxide, the interaction between the high oxidation degree graphene oxide and methylene blue is enhanced and more hydrogen bonds are formed to bind the methylene blue molecules movement in the adsorption layer, so that the interface between the graphene oxide and the methy-lene blue solution forms a stable adsorption layer.

Key words: Graphene oxide, Methylene blue, Adsorption mechanism, Molecular dynamics

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