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Structural and mechanical stability of clathrate hydrates encapsulating monoatomic guest species
Journal of Molecular Liquids ( IF 6 ) Pub Date : 2021-12-24 , DOI: 10.1016/j.molliq.2021.118391
Ke Xu 1 , Yanwen Lin 1 , Tong Li 2 , Yuequn Fu 3 , Zhisen Zhang 1 , Jianyang Wu 1, 3
Affiliation  

Clathrate hydrate (CH) structures find diversely promising applications such as gas and energy storage and transport, carbon capture and storage, gas separation, water desalination, and food and pharmaceutical engineering. However, the influence of guest molecules on their properties remains largely uncharacterized. Here, the critical roles of monoatomic guest size and interaction strength with water molecule in the structural and mechanical stability of clathrate hydrates are explicitly examined by classical molecular dynamics simulations. With increasing guest size or its interaction strength, the lattice constant and mechanical properties such as Young’s modulus, tensile strength, Poisson’s ratio of CHs vary nonlinearly. Based on the characteristics of the contour map of lattice constant, four regions of lattice constant of CHs can be divided. Interestingly, there are crossovers in the iso-lattice constant lines and tensile strength. Upon uniaxial tension, CH destabilizes via brittle or ductile failure, relying on the size and interaction strength of monoatomic guest. The guest size and interaction strength dependent properties can be critically understood by radial distribution function, cage volume and distribution of guest@cages.



中文翻译:

包封单原子客体的包合物水合物的结构和机械稳定性

笼形水合物 (CH) 结构具有多种有前景的应用,例如气体和能量储存和运输、碳捕获和储存、气体分离、海水淡化以及食品和制药工程。然而,客体分子对其性质的影响在很大程度上仍未得到表征。在这里,单原子客体尺寸和与水分子的相互作用强度在包合物水合物的结构和机械稳定性中的关键作用通过经典分子动力学模拟得到了明确的检验。随着客体尺寸或其相互作用强度的增加,晶格常数和机械性能(例如杨氏模量、拉伸强度、CH 的泊松比)呈非线性变化。根据晶格常数等值线图的特点,可以将CHs的晶格常数划分为四个区域。格恒线和抗拉强度。在单轴拉伸下,CH 会因脆性或延性破坏而不稳定,这取决于单原子客体的大小和相互作用强度。客体尺寸和相互作用强度的相关特性可以通过径向分布函数、笼体积和客笼的分布来严格理解。

更新日期:2021-12-30
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