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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Evaluating the Selectivity of Sorbents for Noble Gas Separations across a Range of Temperatures, Loadings, and Gas Compositions
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Evaluating the Selectivity of Sorbents for Noble Gas Separations across a Range of Temperatures, Loadings, and Gas Compositions

机译：评估吸附剂在各种温度、负载和气体成分下惰性气体分离的选择性

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摘要

Selectivity is the primary metric for evaluating the effectiveness of a material for the separation of gas mixtures. However, selectivities are difficult to measure experimentally, and, when measured, are typically reported as a single initial selectivity. We have calculated Xe/Kr selectivity as a function of temperature, pressure, and gas composition for HKUST‐1 and six transition metal formates using binary gas grand canonical Monte Carlo (GCMC). Our simulation results agree well with IAST predictions of selectivity from experimental data. We find that selectivity depends strongly on temperature and is best determined at the thermal conditions of the desired process. Additionally, we have shown that improvements in pore volume determination lead to significantly important differences in isotherm prediction that simulated selectivities may be improved by more realistic treatment of this parameter.
机译：选择性是评估材料分离气体混合物有效性的主要指标。然而，选择性很难通过实验测量，并且在测量时，通常报告为单一的初始选择性。我们使用二元气体大规范蒙特卡洛 （GCMC） 计算了 HKUST-1 和六种过渡金属甲型的 Xe/Kr 选择性随温度、压力和气体成分的函数。我们的仿真结果与IAST对实验数据的选择性预测非常吻合。我们发现选择性很大程度上取决于温度，最好在所需工艺的热条件下确定。此外，我们已经表明，孔隙体积测定的改进导致了等温线预测的显着重要差异，模拟的选择性可以通过更真实地处理该参数来改善。

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