碳捕获与封存是一种缓解全球变暖的必要途径。深入理解相关体系界面、吸附与扩散性质的特征对优化碳捕获与封存过程的设计至关重要。多相流体的界面张力既决定盖岩中阻止二氧化碳泄漏的毛细管力，也在二氧化碳驱增强油气采收过程中发挥重要作用。此外，多孔介质存储二氧化碳的能力取决于多孔介质对气体的吸附能力，而多孔介质分离气体的能力可由气体在多孔介质中的扩散性质决定。本书以揭示上述等过程的微观机理为目标，运用分子模拟技术与热力学理论方法从分子尺度研究碳捕获与封存过程涉及到的三种典型的化学体系：流体混合物体系、流体+无序多孔介质体系以及流体+有序多孔介质体系，最终为碳捕获与封存相关技术的优化提供理论基础与技术支撑。

Chapter 1 Introduction
1.1 Background
1.2 Problem Statement
1.3 Research Objectives
1.4 Book Structure
Chapter 2 Molecular Dynamics Simulation Study of Carbon Dioxide, Methane, and Their Mixture in the Presence of Brine
2.1 Abstract
2.2 Introduction
2.3 Simulation Details
2.4 Results and Discussion
2.5 Conclusion
Chapter 3 Effect of Ion Valency on the Properties of the Brine in Contact with Carbon Dioxide and Methane
3.1 Abstract
3.2 Introduction
3.3 Molecular Dynamics Simulation
3.4 Theoretical Details
3.5 Results and Discussion
3.6 Conclusions
Chapter 4 Adsorption and Diffusion of Methane and Carbon Dioxide in Amorphous Regions of Cross-linked Polyethylene: A Molecular Simulation Study
4.1 Abstract
4.2 Introduction
4.3 Simulation Details
4.4 Results and Discussion
4.5 Conclusions
Chapter 5 Adsorption and Diffusion of Carbon Dioxide, Methane, and Their Mixture in Carbon Nanotubes in the Presence of Water
5.1 Abstract
5.2 Introduction
5.3 Simulation Details
5.4 Theoretical Details
5.5 Results and Discussion
5.6 Conclusions
Chapter 6 Conclusion and Future Work
References