论文标题
结构I的拉力覆盖水合的拉伸特性：客座宿主氢键能力的作用
Tensile properties of structural I clathrate hydrates:Role of guest-host hydrogen bonding ability
论文作者
论文摘要
覆盖水合物（CHS）是气体捕获和存储以及气体分离的最有希望的分子结构之一。 CHS机械特征的基本知识对于评估在寒冷条件下的气体存储和分离以及了解其稳定性和形成机制至关重要。在这里，结构I CH的拉伸机械性能包裹着各种宾客（甲烷，氨，硫化氢，甲醛，甲醇和甲基近硫醇）具有不同能力，它们具有不同的能力，这些能力通过经典的分子动力学（MD）模拟探索了与水分子形成氢（H-）键的能力。所有研究的CHS都是结构稳定的封闭岩结构。 CHS的基本机械性能包括拉伸极限和Young的模量，其主宿主分子的H键能力和来宾分子极性的主导。含有小甲烷，甲醛和硫磺氢的供宾分子具有弱H键能力的CHS是机械稳健的覆盖结构，并通过（1 0 1）平面上的脆性衰竭机械地稳定。但是，那些具有强H键能力的甲基近胃，甲醇和氨的甲基近胃，甲醇和氨是机械弱的分子结构，并且由于层状笼的逐渐分离而导致延性失效，从而通过延展性破坏机械稳定。
Clathrate hydrates (CHs) are one of the most promising molecular structures in applications of gas capture and storage, and gas separations. Fundamental knowledge of mechanical characteristics of CHs is of crucial importance for assessing gas storage and separations at cold conditions, as well as understanding their stability and formation mechanisms. Here, the tensile mechanical properties of structural I CHs encapsulating a variety of guest species (methane, ammonia, sulfureted hydrogen, formaldehyde, methanol, and methyl mercaptan) that have different abilities to form hydrogen (H-) bonds with water molecule are explored by classical molecular dynamics (MD) simulations. All investigated CHs are structurally stable clathrate structures. Basic mechanical properties of CHs including tensile limit and Young's modulus are dominated by the H-bonding ability of host-guest molecules and the guest molecular polarity. CHs containing small methane, formaldehyde and sulfureted hydrogen guest molecules that possess weak H-bonding ability are mechanically robust clathrate structures and mechanically destabilized via brittle failure on the (1 0 1) plane. However, those entrapping methyl mercaptan, methanol, and ammonia that have strong H-bonding ability are mechanically weak molecular structures and mechanically destabilized through ductile failure as a result of gradual global dissociation of clathrate cages.
