1. 毕业设计（论文）的内容和要求

查阅相关文献与专业书籍了解目前吸附分离沼气的研究现状，了解分子模拟研究吸附分离的背景，以及多孔材料的相关模拟工作。

对论文的方向有比较深入的认识。

培养学生独立思考及动手做实验的能力，养成良好的科研习惯。

2. 参考文献

1. Newsome, D. and M.O. Coppens, Molecular dynamics as a tool to study heterogeneity in zeolites - Effect of Na cations on diffusion of CO2 and N-2 in Na-ZSM-5. Chemical Engineering Science, 2015. 121: p. 300-312. 2. Erucar, I. and S. Keskin, Computational Modeling of bio-MOFs for CO2/CH4 separations. Chemical Engineering Science, 2015. 130: p. 120-128. 3. Chang, S.C., et al., Analyzing adsorption characteristics of CO2, N-2 and H2O in MCM-41 silica by molecular simulation. Applied Surface Science, 2015. 331: p. 225-233. 4. Builes, S., et al., Analysis of CO2 Adsorption in Amine-Functionalized Porous Silicas by Molecular Simulations. Energy Fuels, 2015. 29(6): p. 3855-3862. 5. Altintas, C. and S. Keskin, Molecular simulations of porous coordination network-based mixed matrix membranes for CO2/N-2 separations. Molecular Simulation, 2015. 41(16-17): p. 1396-1408. 6. Xiang, J.H., et al., Molecular simulation of the CH4/CO2/H2O adsorption onto the molecular structure of coal. Science China-Earth Sciences, 2014. 57(8): p. 1749-1759. 7. Wu, T.T., et al., Fluorine-Modified Porous Graphene as Membrane for CO2/N-2 Separation: Molecular Dynamic and First-Principles Simulations. Journal of Physical Chemistry C, 2014. 118(14): p. 7369-7376. 8. Reinhold, J., et al., Molecular dynamics simulations on scattering of single Ar, N-2, and CO2 molecules on realistic surfaces. Computers Fluids, 2014. 97: p. 31-39. 9. Puphasuk, P. and T. Remsungnen, Structures and Dynamics of CO2 Molecules in Zeolitic Imidazolate Frameworks-8: Molecular Dynamics Simulations Using Ab Initio Fitted Interactions and Generic Force Fields. Journal of Computational and Theoretical Nanoscience, 2013. 10(1): p. 227-231. 10. Kim, K., et al., An improved CO2 adsorption efficiency for the zeolites impregnated with the amino group: A molecular simulation approach. International Journal of Greenhouse Gas Control, 2013. 19: p. 350-357. 11. Keskin, S., Gas adsorption and diffusion in a highly CO2 selective metal-organic framework: molecular simulations. Molecular Simulation, 2013. 39(1): p. 14-24. 12. Jing, Y., et al., Molecular simulation of MCM-41: Structural properties and adsorption of CO2, N-2 and flue gas. Chemical Engineering Journal, 2013. 220: p. 264-275. 13. Zhu, Y.J., et al., The effect of grafted amine group on the adsorption of CO2 in MCM-41: A molecular simulation. Catalysis Today, 2012. 194(1): p. 53-59. 14. Han, S.S., et al., Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs. Journal of Physical Chemistry C, 2012. 116(38): p. 20254-20261. 15. Yang, Q.Y., et al., Probing the Dynamics of CO2 and CH4 within the Porous Zirconium Terephthalate UiO-66(Zr): A Synergic Combination of Neutron Scattering Measurements and Molecular Simulations. Chemistry-a European Journal, 2011. 17(32): p. 8882-8889.

3. 毕业设计（论文）进程安排

2016.02.24~03.16 查阅国内外相关文献，并进行文献综述；翻译英文文献。

2016.03.17~03.23 整理思路，撰写开题报告 2016.03.24~04.20 整理文献，完成多孔吸附二氧化碳的文件准备，并撰写论文绪论部分。

2016.04.21~04.27 中期检查资料的准备 2016.04.28~06.01 运用music完成多孔吸附材料对二氧化碳的吸附，并开始撰写论文 2016.06.02~06.10 完成论文，准备答辩