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首页> 外文会议>International Conference on Petroleum Technology and Petrochemicals >Modeling and simulation of adsorption of methane,ethane,hydrogen sulfide and water from natural gas in(FP)YEu Metal-Organic Framework.
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Modeling and simulation of adsorption of methane,ethane,hydrogen sulfide and water from natural gas in(FP)YEu Metal-Organic Framework.

机译：（FP）yeu金属 - 有机框架天然气吸附甲烷，乙烷，硫化氢和水的建模与仿真。

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Metal Organic Frameworks(MOFs)are novel type of hybrid porous materials that have been proposed for natural gas separation and purification due to the possibility of tailoring their capabilities by changing the organic linkers,tuning the length of the organic linker and changing or mixing the metal ion.Molecular simulation helps to understand experimental results by providing a detailed picture on the molecular scale that is not easily accessible from experimental and can be used to study the applicability of classical force fields.In this work,FPYEu MOF [1] [2] was carefully chosen as an example of a model MOF for studying applicability of force fields,cutoff radius besides the effect of different distributions of metal ions in FPYEu MOF on adsorption of CH4,C2H6,H2S as well as H2O.Grand Canonical Monte Carlo(GCMC)simulations were used to perform gases adsorption on FPYEu MOF cells containing different distributions of Yttrium and Europium.All simulations in this work have been carried out using Towhee code [3].The applicability of different force fields available in the literature was tested and some of them were applicable like H2S,where good agreement was found with experimental results,while others were not applicable,like CH4,C2H6 and H2O,where the calculated isotherms”over or under”estimated the experimental ones.In addition,eight different configurations having Eu atoms arbitrarily located in the system were explored to evaluate the sensitivity of distribution of metal ions.
机译：金属有机框架（MOF）是一种新型的混合多孔材料，已经提出用于天然气分离和纯化，因为通过改变有机接头，调整有机接头的长度并改变或混合金属的可能性来定制它们的能力离子。分焦模拟有助于了解通过在实验性不易进入的分子尺度上提供详细的图像，可以用于研究古典力领域的适用性。在这项工作中，FPYEU MOF [1] [2]被精心地选择作为用于研究力场的适用性的模型MOF的示例，除了FPYEU MOF在CH4，C2H6，H2S和H2O.GRAND的吸附中的金属离子在FPYEU MOF中的不同分布的影响之外，截止半径除了CH4，C2H6，H2S和Canonical Monte Carlo（GCMC ）模拟用于对含有不同分布的钇和铕的FPYEU MOF细胞进行气体吸附。这项工作中的所有模拟都是Carrie使用ToThee代码[3]。测试文献中可用的不同力场的适用性，其中一些适用于H2S，其中有良好的一致性，实验结果发现，而其他人则不适用，如CH4，C2H6和H2O，其中计算的等温线“超过或下面”估计了实验性的。此外，探讨了在系统中任意位于系统中任意的欧盟原子的八种不同的配置，以评估金属离子分布的敏感性。

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