| 陈浩,颜克凤,李小森.化学通报,2020,83(2):111-120. |
| 基于量子化学计算方法的天然气水合物稳定性研究进展 |
| Research Advance in the Stability Characteristics of Natural Gas Hydrate Based on Quantum Chemical Calculation Methods |
| 投稿时间：2019-10-30 修订日期：2019-12-11 |
| DOI： |
| 中文关键词: 天然气水合物 量子化学计算 微观机理 结构 稳定性 物理特性 |
| 英文关键词:Natural gas hydrate Quantum chemical calculation Micro mechanism Structure Stability Physical characteristics |
| 基金项目:国家自然科学基金项目（51736009）、广东省自然科学基金项目（2017A030313301）、广东省海洋经济发展特殊项目（GDME-2018D002）和大连理工大学海洋能源利用与节能教育部重点实验室开放基金项目（QYZDJ-SSW-JSC033）资助 |
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| 中文摘要: |
| 天然气水合物以资源丰富、优质、洁净等特点，被视为21世纪新能源。天然气水合物稳定性的研究对天然气水合物资源勘探开发具有重要意义。本文简述了微观、介观、宏观、矿藏四个尺度天然气水合物稳定性的研究，重点从微观量子尺度介绍了量子化学计算方法对水合物晶体结构及其稳定性以及水合物宏观物理特性微观表征的计算研究。应用量子化学计算方法可以对天然气水合物的晶体结构、电子轨道分布、振动光谱、成键特性及主客体相互作用进行计算研究，其结果能够为天然气水合物在油气储运、水合物成藏、开采及其综合利用等方面的研究提供理论支持。目前，量子化学计算方法的优化与分子动力学模拟、分子力学模拟等方法的结合将有助于水合物形成和分解微观机理研究的发展，提升计算精度和扩大研究体系，为矿场尺度的天然气水合物资源开采利用提供理论支持。 |
| 英文摘要: |
| Natural gas hydrate with abundant resources, high quality and cleanliness, is regarded as a new energy in the 21st century. The study on the hydrate stability and physical characteristics is important for the reservoirs investigation and exploitation. In this paper, the research advances on natural gas hydrate in microscopic scale, mesoscopic scale, macro-scale and mineral scale are described. The calculation results using quantum chemical calculation methods about hydrate structure and stability as well as the characterization of macroscopic physical properties are elaborated. It points out that quantum chemistry is suitable to describe the crystal structure, electron orbital distribution, vibration spectrum, bonding characteristics, host-guest interaction and equilibrium of natural gas hydrate. It will provide theoretical supports for the research of natural gas hydrate in oil and gas storage and transportation, hydrate accumulation as well as production and comprehensive utilization. At present, optimizations of quantum chemical methods, combination of quantum chemical methods with the molecular dynamics simulation and the molecular mechanics simulation will be helpful for the development of investigation of the hydrate formation and dissociation micro mechanism. It can improve the accuracy of the research and enlarge the research system. It will provide basic data for exploitation and utilization of natural gas hydrate in mine scale. |
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