使用混合基质膜对碳捕集成本的高通量计算预测<a href="#fn1" title="提供电子补充信息（ESI）。参见DOI：10.1039 / c8ee02582g">†</a>,Energy & Environmental Science

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使用混合基质膜对碳捕集成本的高通量计算预测 †
Energy & Environmental Science ( IF 32.4 ) Pub Date : 2018-10-16 00:00:00 , DOI: 10.1039/c8ee02582g
Samir Budhathoki _{1,

2,

3,

4,

5} , Olukayode Ajayi _{1,

2,

3,

4} , Janice A. Steckel _{1,

2,

3,

4} , Christopher E. Wilmer _{3,

4,

6}

Affiliation

正在研究高分子膜在燃烧后碳捕集中的潜在用途，前提是它们相对于当今可用的成熟技术可以大大降低成本。混合基质膜（MMM）是通过将聚合物与无机颗粒结合而形成的高级材料。使用金属有机骨架（MOF）作为无机颗粒已显示出比纯聚合物更好的选择性和渗透性。我们已经对112 888个真实的和假设的金属有机框架结构进行了高通量原子模拟，以计算它们的CO ₂渗透率和CO ₂ / N ₂选择性。CO ₂ / H ₂使用Li等人的H ₂ O吸附数据评估了2017个真实MOF的O吸附选择性。（S.李，YG Chung和RQ Snurr，朗缪尔，2016年，32，10368–10376）。使用实验测量的聚合物性质和麦克斯韦模型，我们预测了所有假想的混合基质膜的性质，这些膜可以通过将金属有机骨架与9种聚合物中的每一种结合而制成，从而可能产生超过一百万个MMM。将MMM的预测气体渗透率与已发布的气体渗透率数据进行了比较，以验证该方法。然后，我们对基于膜的三阶段捕获过程进行了十二项单独优化的技术经济评估。对于每次评估，捕获过程变量（例如流速，捕获分数，压力和温度条件）都经过优化，并对所得成本数据进行插值，以便根据膜的选择性和渗透性分配成本。这项工作使从原子模拟一直到基于膜的碳捕集过程的技术经济评估之间建立了联系。我们发现，大量可能的混合基质膜预计产生的碳捕获成本低于每吨二氧化碳50美元除去₂，并且如此鉴定的大量MOF具有有利的CO₂ / H₂ O吸附选择性。

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High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes†

Polymeric membranes are being studied for their potential use in post-combustion carbon capture on the premise that they could dramatically lower costs relative to mature technologies available today. Mixed matrix membranes (MMMs) are advanced materials formed by combining polymers with inorganic particles. Using metal–organic frameworks (MOFs) as the inorganic particles has been shown to improve selectivity and permeability over pure polymers. We have carried out high-throughput atomistic simulations on 112 888 real and hypothetical metal–organic framework structures in order to calculate their CO₂ permeabilities and CO₂/N₂ selectivities. The CO₂/H₂O sorption selectivity of 2 017 real MOFs was evaluated using the H₂O sorption data of Li et al. (S. Li, Y. G. Chung and R. Q. Snurr, Langmuir, 2016, 32, 10368–10376). Using experimentally measured polymer properties and the Maxwell model, we predicted the properties of all of the hypothetical mixed matrix membranes that could be made by combining the metal–organic frameworks with each of nine polymers, resulting in over one million possible MMMs. The predicted gas permeation of MMMs was compared to published gas permeation data in order to validate the methodology. We then carried out twelve individually optimized techno-economic evaluations of a three-stage membrane-based capture process. For each evaluation, capture process variables such as flow rate, capture fraction, pressure and temperature conditions were optimized and the resultant cost data were interpolated in order to assign cost based on membrane selectivity and permeability. This work makes a connection from atomistic simulation all the way to techno-economic evaluation for a membrane-based carbon capture process. We find that a large number of possible mixed matrix membranes are predicted to yield a cost of carbon capture less than $50 per tonne CO₂ removed, and a significant number of MOFs so identified have favorable CO₂/H₂O sorption selectivity.

更新日期：2018-10-16

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