Formation of the structure-II gas hydrate from low-concentration propane mixed with methane

被引：4

作者：

Du, Sanya ^{[1
,2
]}

Han, Xiaomin ^{[1
]}

Cai, Wenjiu ^{[3
,4
]}

Zhu, Jinlong ^{[5
,6
]}

Ma, Xiaobai ^{[7
]}

Han, Songbai ^{[8
]}

Chen, Dongfeng ^{[7
]}

Zhao, Yusheng ^{[5
,6
]}

Li, Hui ^{[1
]}

Lu, Hailong ^{[4
]}

Yu, Xiaohui ^{[2
,9
]}

机构：

[1] Beijing Univ Chem Technol, Beijing Adv Innovat Ctr Soft Matter Sci & Engn, Beijing 100029, Peoples R China

[2] Chinese Acad Sci, Inst Phys, Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China

[3] Peking Univ, Coll Engn, Beijing 100871, Peoples R China

[4] Peking Univ, Beijing Int Ctr Gas Hydrate, Sch Earth & Space Sci, Beijing 100871, Peoples R China

[5] Southern Univ Sci & Technol SUSTech, Dept Phys, Shenzhen 518055, Peoples R China

[6] Southern Marine Sci & Engn Guangdong Lab Guangzhou, Guangzhou 511458, Peoples R China

[7] China Inst Atom Energy, Dept Nucl Phys, Beijing 102413, Peoples R China

[8] Southern Univ Sci & Technol SUSTech, Acad Adv Interdisciplinary Studies, Shenzhen 518055, Peoples R China

[9] Songshan Lake Mat Lab, Dongguan 523808, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL ENGINEERING | 2023年 / 58卷

基金：

中国国家自然科学基金;

关键词：

Multiple guest molecules; Clathrates; Neutron powder diffraction; Structural transformation; Molecular mechanism; CRYSTAL-GROWTH; STABILITY; DYNAMICS; ENERGY; EQUILIBRIUM; TEMPERATURE; SI;

D O I：

10.1016/j.cjche.2022.10.014

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

It has been recognized that a small amount of propane mixed with methane can change greatly in not only the thermodynamics but also the structural properties of gas hydrate. However, its mechanism is still not well understood yet. In this research, structure-II (sII) hydrate is synthesized using a methane -propane gas mixture with an initial mole ratio of 99:1, and it is found that large (51264) cages are co -occupied by multiple gases based on the rigid structure analysis of neutron diffraction data. The first prin-ciples calculation and molecular dynamics simulation are conducted to uncover the molecular mecha-nism for sII methane-propane hydrate formation, revealing that the presence of propane inhibits the formation of structure-I (sI) hydrate but promotes sII hydrate formation. The results help to understand the accumulation mechanism of natural gas hydrate and benefit to optimize the condition for gas storage and transportation in hydrate form.& COPY; 2022 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved.

引用

页码：306 / 314

页数：9

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