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

Budhathoki, Samir; Ajayi, Olukayode; Steckel, Janice A.; Wilmer, Christopher E.

doi:10.1039/c8ee02582g

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

Journal Article · Tue Oct 16 00:00:00 UTC 2018 · Energy & Environmental Science

DOI: https://doi.org/10.1039/c8ee02582g · OSTI ID:1573905

Budhathoki, Samir ^[1]; Ajayi, Olukayode ^[2]; Steckel, Janice A. ^[2];

^[3]

National Energy Technology Lab. (NETL), Pittsburgh, PA (United States). United States Dept. of Energy; AECOM, Pittsburgh, PA (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA (United States). United States Dept. of Energy
Univ. of Pittsburgh, Pittsburgh, PA (United States). Dept. of Chemical and Petroleum Engineering

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. Here, 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.

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Research Organization:: National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: FE0004000

OSTI ID:: 1573905

Journal Information:: Energy & Environmental Science, Journal Name: Energy & Environmental Science Journal Issue: 4 Vol. 12; ISSN EESNBY; ISSN 1754-5692

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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