Yu Qiannan, Li Chenglong, Peng Boyang, Tang Huimin, Yang Tao, Yu Yang, Zhang Kun, Chen Zhijing
College of Energy and Power Engineering, Guangdong University of Petrochemical Technology, Maoming 525000, China.
Exploration and Development Research Institute, Daqing Oilfield Co., Ltd., Daqing 163712, China.
Molecules. 2024 Nov 26;29(23):5579. doi: 10.3390/molecules29235579.
Research progress of carbon dioxide applied for methane exploitation from hydrates is summarized, with a focus on advances in molecular dynamics simulations and their application in understanding the mechanism of carbon dioxide replacement for hydrate exploitation. The potential of carbon dioxide in enhancing energy recovery efficiency and promoting carbon capture and storage is emphasized. An overview is provided of the advancements made in utilizing carbon dioxide for methane hydrate exploitation, highlighting its significance. Subsequently, the theoretical foundations and techniques of molecular dynamics simulations are delved into, encompassing key elements such as statistical ensembles, molecular force fields, and numerical solution methods. Through simulations, various characterization parameters including mean square displacement, radial distribution functions, coordination numbers, angular order parameters, and hydrogen bonds are computed and analyzed, which are crucial for understanding the dynamic changes in hydrate structures and the replacement process. Thorough research and analysis have been conducted on the two possible and widely debated mechanisms involved in the replacement of methane hydrates by carbon dioxide, with a particular emphasis on guest molecular replacement and hydrate reconfiguration. These processes encompass the intricate interactions between carbon dioxide molecules and the cage-like structure of hydrates, as well as the rearrangement and stabilization of hydrate structures. Several key issues surrounding the application of carbon dioxide for methane hydrate exploitation are identified, including the influence of thermodynamic conditions, the selection of auxiliary gases, and other potential factors such as geological conditions and fluid properties. Addressing these issues is crucial for optimizing the extraction process and enhancing economic and environmental benefits. A theoretical foundation and technical reference for the application of carbon dioxide in methane hydrate exploitation are provided, while future research directions and priorities are also outlined.
总结了二氧化碳用于从水合物中开采甲烷的研究进展，重点关注分子动力学模拟的进展及其在理解二氧化碳置换水合物开采机理方面的应用。强调了二氧化碳在提高能源回收效率和促进碳捕获与封存方面的潜力。概述了利用二氧化碳进行甲烷水合物开采所取得的进展，突出了其重要性。随后，深入探讨了分子动力学模拟的理论基础和技术，包括统计系综、分子力场和数值求解方法等关键要素。通过模拟，计算并分析了包括均方位移、径向分布函数、配位数、角序参数和氢键等各种表征参数，这些参数对于理解水合物结构的动态变化和置换过程至关重要。对二氧化碳置换甲烷水合物所涉及的两种可能且广受争议的机理进行了深入研究和分析，特别强调了客体分子置换和水合物重构。这些过程包括二氧化碳分子与水合物笼状结构之间的复杂相互作用，以及水合物结构的重排和稳定。确定了围绕二氧化碳用于甲烷水合物开采应用的几个关键问题，包括热力学条件的影响、辅助气体的选择以及地质条件和流体性质等其他潜在因素。解决这些问题对于优化开采过程和提高经济与环境效益至关重要。为二氧化碳在甲烷水合物开采中的应用提供了理论基础和技术参考，同时也概述了未来的研究方向和重点。
