Insights into the Crystal Structure and Clathration Selectivity of Organic Clathrates Formed with Hydroquinone and (CO2 + CH4) Gas Mixtures,The Journal of Physical Chemistry C

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Insights into the Crystal Structure and Clathration Selectivity of Organic Clathrates Formed with Hydroquinone and (CO2 + CH4) Gas Mixtures
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-05-30 , DOI: 10.1021/acs.jpcc.9b04081
Jean-Philippe Torré ₁ , Heinz Gornitzka ₂ , Romuald Coupan ₃ , Christophe Dicharry ₄ , Martín Pérez-Rodríguez ₅ , Antonio Comesaña ₅ , Manuel M. Piñeiro ₅

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Organic clathrates, particularly those formed by hydroquinone (HQ) and gas mixtures, have been far less studied than other inclusion compounds, such as gas hydrates. In this study, experiments and molecular dynamics simulations were performed on mixed (CO₂ + CH₄)–HQ clathrates. Single crystals were synthesized using gas mixtures with different compositions, ranging from pure CO₂ to pure CH₄. The crystal structure, the guest occupancy in the clathrates, and the variation of the crystal lattice parameters according to clathrate composition were obtained by X-ray diffraction measurements. In addition, molecular dynamics simulations were performed on the same systems, with state-of-the-art molecular models and force fields. The experimental results obtained and the molecular dynamics simulation estimations were in good agreement. The clathration selectivity was also calculated on the basis of experimental results, and the composition of the solid phase was correlated with the composition of the gas phase at equilibrium. These new insights into these structures will be useful from both a fundamental and a practical point of view, particularly for further developing innovative gas separation techniques using HQ clathrates.

中文翻译：

深入了解与氢醌和（CO2 + CH4）气体混合物形成的有机包合物的晶体结构和包合物选择性

有机包合物，尤其是由氢醌（HQ）和气体混合物形成的有机包合物，与其他包裹体化合物（如水合物）相比，进行的研究少得多。在这项研究中，对混合的（CO ₂ + CH ₄）–HQ包合物进行了实验和分子动力学模拟。使用具有不同成分（从纯CO ₂到纯CH _4）的混合气体来合成单晶。通过X射线衍射测量获得了晶体结构，包合物中的客人占有率以及根据包合物组成的晶格参数的变化。此外，还使用最新的分子模型和力场在同一系统上进行了分子动力学模拟。获得的实验结果与分子动力学模拟估计值吻合良好。还根据实验结果计算了包合物的选择性，并且使固相的组成与处于平衡状态的气相的组成相关。从基本的和实际的角度来看，这些对这些结构的新见解都将是有用的，特别是对于进一步开发使用总部包合物的气体分离技术。

更新日期：2019-05-31

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