声明
1 Introduction
1.1 Background
1.2 Development of the thesis
2 Literature review
2.1 The conventional models for adsorption
2.2 Molecular simulation
2.3 Comparison of the conventional modeling and MS
3 Development of new adsorbate-adsorbent model
3.1 Problem statement
3.2 Theory
3.3 Result and discussion
3.4 Conclusion
4 Adsorption of non-polar molecule on the non-porous surface
4.1 Problem statement
4.2 Molecular model
4.3 Result and discussion
4.4 Conclusion
5 Analysis of water adsorption in carbon pores
5.1 Problem statement
5.2 Water adsorption on the functional groups
5.3 Water adsorption in the pores
5.4 Non-porous carbon:a special case
5.5 Discussion:how water adsorbs in carbon
6 Simulation of adsorption of polar molecules in porous materials
6.1 Water adsorption
6.2 Formaldehyde adsorption
7 Conclusions and outlook
Appendix
参考文献
致谢
天津大学;
