气候变化领域集成服务门户(CCPortal): High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes

CCPortal

DOI	10.1039/c8ee02582g
	High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes
	Budhathoki S.; Ajayi O.; Steckel J.A.; Wilmer C.E.
发表日期	2019
ISSN	17545692
起始页码	1255
结束页码	1264
卷号	12 期号:4
英文摘要	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 112888 real and hypothetical metal-organic framework structures in order to calculate their CO2 permeabilities and CO2/N2 selectivities. The CO2/H2O sorption selectivity of 2017 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. © 2019 The Royal Society of Chemistry.
英文关键词	Biogeochemistry; Carbon capture; Carbon dioxide; Crystalline materials; Economic analysis; Matrix algebra; Organic polymers; Organometallics; Permeation; Sorption; Carbon capture process; Computational predictions; Metal organic framework; Metalorganic frameworks (MOFs); Mixed matrix membranes; Post-combustion carbon captures; Pressure and temperature; Techno-economic evaluation; Gas permeable membranes; carbon sequestration; computer; cost analysis; flow pattern; permeability; polymer; prediction; pressure field; sorption; temperature effect
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/189952
作者单位	United States Department of Energy, National Energy Technology Laboratory, 626 Cochrans Mill Road, Pittsburgh, PA 15236, United States; AECOM, 626 Cochrans Mill Road, Pittsburgh, PA 15236, United States; Department of Chemical and Petroleum Engineering, University of Pittsburgh, 3700 O'Hara St, Pittsburgh, PA 15261, United States
推荐引用方式 GB/T 7714	Budhathoki S.,Ajayi O.,Steckel J.A.,et al. High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes[J],2019,12(4).
APA	Budhathoki S.,Ajayi O.,Steckel J.A.,&Wilmer C.E..(2019).High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes.Energy & Environmental Science,12(4).
MLA	Budhathoki S.,et al."High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes".Energy & Environmental Science 12.4(2019).