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 (CH₄, NH₃, H₂S, CH₂O, CH₃OH, and CH₃SH) 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 CH₄, CH₂O and H₂S guest molecules that possess weak H-bonding ability are mechanically robust clathrate structures and mechanically destabilized via brittle failure on the (101) plane. However, those entrapping CH₃SH, CH₃OH, and NH₃ 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.

笼形水合物（CHs）是气体捕集，封存和气体分离应用中最有前途的分子结构之一。CHs机械特性的基础知识对于评估低温条件下的气体储存和分离以及了解其稳定性和形成机理至关重要。在这里，结构化的I CH的拉伸机械性能囊括了各种客体（CH ₄，NH ₃，H ₂ S，CH ₂ O，CH ₃ OH和CH ₃通过经典分子动力学（MD）模拟探索了具有与水分子形成氢（H-）键的能力不同的SH）。所有研究的CH都是结构稳定的笼形结构。CHs的基本机械性能（包括拉伸极限和杨氏模量）受主客体分子的H键结合能力和客体分子极性的支配。含有弱H键合能力的CH ₄，CH ₂ O和H ₂ S客体分子较小的CHs是机械牢固的笼形结构，并通过（101）平面上的脆性破坏而机械失稳。但是，那些残留有CH ₃ SH，CH ₃ OH和NH _3的化合物 具有强H键结合能力的分子是机械脆弱的分子结构，并且由于笼状笼的逐渐整体解离而通过延展性破坏而机械失稳。