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Role of Guest Molecules in the Mechanical Properties of Clathrate Hydrates

机译：客体分子在包合物水合物机械性能下的作用

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摘要

Clathrate hydrates (CHs) are promising molecular structures for versatile applications such as gas capture and storage, cold storage, and gas separation. Understanding the mechanical responses is of importance for utilizing and predicting the stability of their formations, but remains very limited. Here, mechanical characteristics of CHs entrapping a variety of gas molecules are investigated by molecular dynamics (MD) simulations. All studied CHs are structurally stable host-host hydrogen (H)-bonds yet show distinct host-guest interaction energies under load-free conditions. Tension MD simulations reveal that the tensile strength and Youngs modulus of CHs depend not only on the size and shape of guest molecules but also on their polarity; however, all CHs undergo brittle fracture on either the (0 0 1) or (1 0 1) plane also relying on the type of guest molecules. Interestingly, elastic deformation of CHs causes a reduction in the number of H-bonds, yet stronger interaction of specific triatomic guest molecules@5(12) with the surrounding host-water molecules, in contrast to the case of those @5(12)6(2). Structural analysis shows that multiatomic guest molecules@cages uniquely reorient due to misshaping of cages, and H-bonded angular deformation of water-cages plays a more crucial role in the elastic responses of CHs than straining of H-bonds.
机译：Clathrate水合物（CHS）是有希望的用于多种应用的分子结构，例如气体捕获和储存，冷库和气体分离。理解机械反应对于利用和预测地层的稳定性是重要的，但仍然非常有限。这里，通过分子动力学（MD）模拟研究诱捕各种气体分子的CHS的机械特性。所有研究的CHS都是结构稳定的宿主氢气（H） - 泛络合物，但在无负载条件下显示了不同的宿主互动能量。张力MD模拟表明，CHS的拉伸强度和幼年模量不仅取决于客体分子的尺寸和形状，还取决于它们的极性;然而，所有CHS在（0 0 1）或（1 0 1）平面上也依赖于客体分子的类型进行脆性断裂。有趣的是，CHS的弹性变形导致H键的数量减少，但特定三语客体分子@ 5（12）与周围宿主水分子的相互作用相反，与那些@ 5（12）的情况相比6（2）。结构分析表明，由于笼子的畸形，笼子@笼子唯一的重新定位，水笼的H键合角度变形在CHS的弹性响应中比H键的紧张起到更重要的作用。

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  • 来源
    《Crystal growth & design》 |2018年第11期|共13页
  • 作者

    Shi Qiao; Cao Pinqiang; Han Zhengde; Ning Fulong; Gong Hao; Xin Yue; Zhang Zhisen; Wu Jianyang;

  • 作者单位

    Xiamen Univ Fujian Prov Key Lab Soft Funct Mat Res Res Inst Biomimet &

    Soft Matter Dept Phys Jiujiang Res Inst Xiamen 361005 Peoples R China;

    Xiamen Univ Fujian Prov Key Lab Soft Funct Mat Res Res Inst Biomimet &

    Soft Matter Dept Phys Jiujiang Res Inst Xiamen 361005 Peoples R China;

    Xiamen Univ Fujian Prov Key Lab Soft Funct Mat Res Res Inst Biomimet &

    Soft Matter Dept Phys Jiujiang Res Inst Xiamen 361005 Peoples R China;

    China Univ Geosci Fac Engn Wuhan 430074 Hubei Peoples R China;

    Xiamen Univ Fujian Prov Key Lab Soft Funct Mat Res Res Inst Biomimet &

    Soft Matter Dept Phys Jiujiang Res Inst Xiamen 361005 Peoples R China;

    Xiamen Univ Fujian Prov Key Lab Soft Funct Mat Res Res Inst Biomimet &

    Soft Matter Dept Phys Jiujiang Res Inst Xiamen 361005 Peoples R China;

    Xiamen Univ Fujian Prov Key Lab Soft Funct Mat Res Res Inst Biomimet &

    Soft Matter Dept Phys Jiujiang Res Inst Xiamen 361005 Peoples R China;

    Xiamen Univ Fujian Prov Key Lab Soft Funct Mat Res Res Inst Biomimet &

    Soft Matter Dept Phys Jiujiang Res Inst Xiamen 361005 Peoples R China;

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