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首页> 美国卫生研究院文献>Membranes >Modelling Mixed-Gas Sorption in Glassy Polymers for CO2 Removal: A Sensitivity Analysis of the Dual Mode Sorption Model
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Modelling Mixed-Gas Sorption in Glassy Polymers for CO2 Removal: A Sensitivity Analysis of the Dual Mode Sorption Model

机译：模拟玻璃态聚合物中混合气体的吸附以去除CO2：双模式吸附模型的灵敏度分析

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摘要

In an effort to reduce the experimental tests required to characterize the mixed-gas solubility and solubility-selectivity of materials for membrane separation processes, there is a need for reliable models which involve a minimum number of adjustable parameters. In this work, the ability of the Dual Mode Sorption (DMS) model to represent the sorption of CO2/CH4 mixtures in three high free volume glassy polymers, poly(trimethylsilyl propyne) (PTMSP), the first reported polymer of intrinsic microporosity (PIM-1) and tetrazole-modified PIM-1 (TZ-PIM), was tested. The sorption of gas mixtures in these materials suitable for CO2 separation has been characterized experimentally in previous works, which showed that these systems exhibit rather marked deviations from the ideal pure-gas behavior, especially due to competitive effects. The accuracy of the DMS model in representing the non-idealities that arise during mixed-gas sorption was assessed in a wide range of temperatures, pressures and compositions, by comparing with the experimental results available. Using the parameters obtained from the best fit of pure-gas sorption isotherms, the agreement between the mixed-gas calculations and the experimental data varied greatly in the different cases inspected, especially in the case of CH4 absorbed in mixed-gas conditions. A sensitivity analysis revealed that pure-gas data can be represented with the same accuracy by several different parameter sets, which, however, yield markedly different mixed-gas predictions, that, in some cases, agree with the experimental data only qualitatively. However, the multicomponent calculations with the DMS model yield more reliable results than the use of pure-gas data in the estimation of the solubility-selectivity of the material.
机译：为了减少表征膜分离过程中材料的混合气体溶解度和溶解度选择性所需的实验测试，需要一种可靠的模型，该模型涉及最少数量的可调参数。在这项工作中，双模式吸附（DMS）模型代表三种高自由体积玻璃态聚合物聚三甲基甲硅烷基丙炔（PTMSP）吸附CO2 / CH4混合物的能力，这是第一个报道的固有微孔性聚合物（PIM） -1）和四唑改性的PIM-1（TZ-PIM）。在以前的工作中，已经通过实验表征了适合于CO2分离的这些材料中气体混合物的吸附，这表明这些系统与理想的纯气体行为表现出相当明显的偏差，尤其是由于竞争效应。通过与可获得的实验结果进行比较，在很宽的温度，压力和成分范围内评估了DMS模型代表混合气体吸附过程中出现的非理想状态的准确性。使用从最佳的纯气体吸附等温线拟合中获得的参数，在检查的不同情况下，尤其是在混合气体条件下吸收CH4的情况下，混合气体计算和实验数据之间的一致性差异很大。敏感性分析表明，纯净气体数据可以通过几个不同的参数集以相同的精度表示，但是，这会产生明显不同的混合气体预测，在某些情况下，这些预测仅在质量上与实验数据相符。但是，在估算材料的溶解度-选择性时，使用DMS模型进行的多组分计算比使用纯气数据可获得更可靠的结果。

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