模拟水相中多环芳烃在石墨烯/氧化石墨烯量子点上的吸附任务书

 2021-08-20 12:08

1. 毕业设计（论文）主要目标：

阐明石墨烯材料对于多环芳烃的吸附机理，并且通过对已有实验数据的数学计算与本次研究模拟所得的自由能数据进行比对，做出拟合关系曲线，以便预测尚未有实验数据的石墨烯对多环芳烃类化合物的吸附。

2. 毕业设计（论文）主要内容：

  1. 石墨烯量子点--多环芳烃和氧化石墨烯量子点--多环芳烃反应的主要机理；
  2. 石墨烯量子点--多环芳烃和氧化石墨烯量子点--多环芳烃这两个体系的疏水性效应；
  3. 对已有实验数据的数学计算与本次研究模拟所得的自由能数据进行比对，做出拟合关系曲线；
  4. 与超高精度计算方法对比，证实方法的有效性。

3. 主要参考文献

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  2. M.J.Allen, V.C.Tung,R.B.Kaner, Honeycomb carbon: a review of graphene,Chemical Reviews. 110 (2010) 132-145.
  3. O.V.Ershova, T.C.Lillestolen, E. Bichoutskaia, Study of polycyclic aromatic hydrocarbons adsorbed on graphene using density functional theory with empirical dispersion correction,Physical Chemistry Chemical Physics. 12 (2010) 6483-6491.
  4. N. Ding, X. Chen,C. M. Wu, Interactions between polybrominated diphenyl ethers and graphene surface: a DFT and MD investigation, Environmental Science: Nano. 1 (2014) 55-63.
  5. R. W. Walters, R. G. Luthy, Equilibrium adsorption of polycyclic aromatic hydrocarbons from water onto activated carbon, Environmental Science Technology. 18 (1984) 395-403.
  6. Z. Q.Zhang, Z. F.Meng and Y. P.Zhang, Calculation of thermodynamic parameters for Freundlich and Temkin isotherm models, Pedosphere. 9 (1999) 319-322.
  7. S.Stankovich, D.A.Dikin, G.H.Dommett, K.M.Kohlhaas, E.J. Zimney, E.A. Stach, R.D. Piner, S.T. Nguyen, R.S. Ruoff,Graphene-based composite materials, Nature. 442 (2006) 282-286.
  8. M.S.Mauter, M. Elimelech, Environmental applications of carbonbased nanomaterials,Environmental Science and Technology. 42 (2008) 843-5859.
  9. D.R.Dreyer, S.Park, C.W.Bielawski, R.S.Ruoff, The chemistry of graphene oxide, Chemical Society Reviews. 39 (2010) 228-240.
  10. A. Klamt, Conductor-like screening model for real solvents: a new approach to the quantitative calculation of salvation phenomena, Journal of Physical Chemistry. 99 (1995) 2224-2235.

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