| ABSTRACT | 第5页 |
| CHAPTER 1 INTRODUCTION | 第8-27页 |
| 1.1 What is the Potential of Mean Force | 第8-14页 |
| 1.1.1 The first research on PMF | 第9-12页 |
| 1.1.2 Measurement from experiment | 第12-14页 |
| 1.2 Importance of PMF | 第14-16页 |
| 1.3 General calculation methods of PMF | 第16-23页 |
| 1.3.1 Derjaguin approximation | 第17-18页 |
| 1.3.2 Integral equations theory | 第18-20页 |
| 1.3.3 Computer Simulation | 第20-22页 |
| 1.3.4 Density Functional Theory | 第22-23页 |
| 1.4 Introduction to Density Functional Theory | 第23-27页 |
| 1.4.1 General information about DFT | 第23-25页 |
| 1.4.2 Advantages of DFT technique | 第25-27页 |
| CHAPTER 2 FORMULATION OF DENSITY FUNCTIONAL | 第27-41页 |
| 2.1 General mathematical description of classical DFT | 第27-35页 |
| 2.1.1 Grand potential and Density Functional Theory | 第27-28页 |
| 2.1.2 Different expressions of weighted density theory | 第28-30页 |
| 2.1.3 DFT for homogeneous and inhomogeneous states | 第30-35页 |
| 2.2 Calculation of Potential of Mean Force by DFT | 第35-41页 |
| 2.2.1 Variational principle | 第35-36页 |
| 2.2.2 New method for PMF calculation | 第36-41页 |
| CHAPTER 3 POTENTIAL OF MEAN FORCE OF THE HARD SPHERE SYSTEMS | 第41-87页 |
| 3.1 Introduction to the chapter | 第41-42页 |
| 3.2 The HS system of two big spheres in the solvent of small spheres | 第42-59页 |
| 3.2.1 The system of two symmetric hard spheres and solvent particles | 第43-48页 |
| 3.2.2 The system of two asymmetric hard spheres and solvent particles | 第48-56页 |
| 3.2.3 Comparison of the systems with the same density, but with the different solvent-solute size ratio | 第56-59页 |
| 3.3 The HS system of a sphere solute near a planar wall among the solvent particles | 第59-69页 |
| 3.3.1 Comparison DFT results with the data derived from simulation method | 第59-60页 |
| 3.3.2 Comparison PMF calculations for the systems with different densities | 第60-68页 |
| 3.3.3 Comparison of PMF results for the systems with the defined solvent density, but different size ratio between big and small particles | 第68-69页 |
| 3.4 The HS system of a sphere solute among the solvent particles near a wall with a cavity | 第69-86页 |
| 3.4.1 Introduction to the section | 第69-71页 |
| 3.4.2 Comparison DFT with the simulation results for the "lock-key" system | 第71-73页 |
| 3.4.3 Comparative analysis of PMF for the different diameters of the big spherical particle | 第73-84页 |
| 3.4.4 Comparison of PMF results for the system with the fixed diameters of the "lock" and"key", but with the different packing fractions | 第84-86页 |
| 3.5 Chapter inference | 第86-87页 |
| CHAPTER 4 CONCLUSION | 第87-89页 |
| REFERENCES | 第89-96页 |
| ACKNOWLEDGEMENTS | 第96页 |
