Molecular dynamics simulation and in-situ MRI observation of organic exclusion during CO2 hydrate growth

被引：17

作者：

Zhang, Lunxiang ^{[1
]}

Sun, Lingjie ^{[1
]}

Lu, Yi ^{[1
]}

Kuang, Yangmin ^{[1
]}

Ling, Zheng ^{[1
]}

Yang, Lei ^{[1
]}

Dong, Hongsheng ^{[2
]}

Yang, Shengxiong ^{[3
]}

Zhao, Jiafei ^{[1
]}

Song, Yongchen ^{[1
]}

机构：

[1] Dalian Univ Technol, Sch Energy & Power Engn, Minist Educ, Key Lab Ocean Energy Utilizat & Energy Conservat, Dalian 116024, Peoples R China

[2] Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, Thermochem Lab,Liaoning Prov Key Lab Thermochem E, Dalian 116023, Peoples R China

[3] Southern Marine Sci & Engn Guangdong Lab, Guangzhou 511400, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 764卷

基金：

中国国家自然科学基金;

关键词：

Organic exclusion; Hydrate growth; Carbon dioxide; Molecular dynamics; Magnetic resonance imaging; CARBON-DIOXIDE HYDRATE; METHANE HYDRATE; ION-EXCLUSION; GAS; WATER; FRACTIONATION; DECOMPOSITION; NUCLEATION;

D O I：

10.1016/j.cplett.2020.138287

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Inorganic substances and most organic compounds are typically excluded from crystalline hydrate structures. In this study, the phenomenon and mechanism of organic exclusions during hydrate formation were investigated using MD simulations and in-situ observations with an MRI experimental apparatus. The results showed that the organic macromolecules could not be trapped in the hydrate structure and formed a concentration gradient of dissolved organic substances from the growth front of the CO2 hydrate into the aqueous solution. This study demonstrates the hydrate-based technology would be a promising method for organic wastewater treatment.

引用

页数：6

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