High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes
High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes
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DOI：
10.1039/c8ee02582g
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发表时间：
2019-04-01
影响因子：
32.5
通讯作者：
Wilmer, Christopher E.
中科院分区：
文献类型：
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作者：
Budhathoki, Samir;Ajayi, Olukayode;Wilmer, Christopher E.
目前正在研究聚合物膜在燃烧后碳捕获方面的潜在用途，前提是它们可以大大降低相对于目前可用的成熟技术的成本。混合基质膜（MMM）是由聚合物与无机粒子结合而成的先进材料。使用金属-有机骨架（M0 F）作为无机颗粒已经显示出比纯聚合物提高选择性和渗透性。我们已经进行了高通量的原子模拟112 888真实的和假设的金属有机骨架结构，以计算其CO2渗透率和CO2/N-2选择性。使用Li等人（S. Li，Y. G. Chung和R. Q. Snurr，Langmuir，2016，32，10368-10376）。使用实验测量的聚合物性质和麦克斯韦模型，我们预测了所有假设的混合基质膜的性质，这些膜可以通过将金属有机框架与九种聚合物中的每一种相结合来制造，从而产生超过一百万种可能的MMM。为了验证该方法，将MMM的预测气体渗透与已公布的气体渗透数据进行了比较。然后，我们进行了12个单独优化的技术经济评价的三级膜为基础的捕获过程。对于每个评估，优化捕获工艺变量，如流速、捕获分数、压力和温度条件，并对所得成本数据进行插值，以便基于膜选择性和渗透性分配成本。这项工作使得连接从原子模拟的技术经济评估的膜为基础的碳捕获过程。我们发现，大量的可能的混合基质膜预计产生的碳捕获成本低于50美元每吨CO2去除，和大量的MOFs，因此确定具有良好的CO2/H2O吸附选择性。
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/N-2 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.