內容大鋼
碳捕獲與封存是一種緩解全球變暖的必要途徑。深入理解相關體系界面、吸附與擴散性質的特徵對優化碳捕獲與封存過程的設計至關重要。多相流體的界面張力既決定蓋岩中阻止二氧化碳泄漏的毛細管力，也在二氧化碳驅增強油氣採收過程中發揮重要作用。此外，多孔介質存儲二氧化碳的能力取決於多孔介質對氣體的吸附能力，而多孔介質分離氣體的能力可由氣體在多孔介質中的擴散性質決定。本書以揭示上述等過程的微觀機理為目標，運用分子模擬技術與熱力學理論方法從分子尺度研究碳捕獲與封存過程涉及到的三種典型的化學體系：流體混合物體系、流體+無序多孔介質體系以及流體+有序多孔介質體系，最終為碳捕獲與封存相關技術的優化提供理論基礎與技術支撐。
目錄
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
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