Microscopic Insights into the Formation of Methane Hydrate in the Absence/Presence of Electrolyte Ions,ChemistrySelect

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Microscopic Insights into the Formation of Methane Hydrate in the Absence/Presence of Electrolyte Ions
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-03-24 , DOI: 10.1002/slct.201904693
Tingsong Liu ₁ , Ni Liu ₁ , Litao Chen ₁

Affiliation

The formation of methane hydrate can be effectively inhibited by the electrolyte ions, but it remains to be a long‐term challenge to describe its molecular mechanism. In this work, molecular dynamics simulations were performed to explore the inhibition process of electrolyte solutions at molecular level. The simulation results manifest that the presence of electrolyte ions reduces the possibility of water molecules forming cage clusters of hydrates. Additionally, the growth rate of hydrates is closely related to the ionic concentration and ionic strength of the electrolyte solutions while has no obvious relationship with the ionic species. Finally, the defect structure of the hydrate was noticed and it was found that a little of ions can replace the water molecules in the clathrate structure to form a cage.

中文翻译：

缺乏/存在电解质离子时甲烷水合物形成的微观见解

甲烷水合物的形成可以被电解质离子有效地抑制，但是描述其分子机理仍然是一个长期的挑战。在这项工作中，进行了分子动力学模拟以探索电解质溶液在分子水平上的抑制过程。模拟结果表明，电解质离子的存在降低了水分子形成水合物笼簇的可能性。另外，水合物的生长速率与电解质溶液的离子浓度和离子强度密切相关，而与离子种类没有明显的关系。最后，发现了水合物的缺陷结构，发现少量离子可以代替包合物结构中的水分子形成笼子。

更新日期：2020-03-24

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