Simulation and Optimization of Metal Organic Frameworks for CO2 Adsorption

Every year, emissions of carbon dioxide by the U.S. electric power sector exceeds 1800 million metric tons [1]. These gases contribute to the global warming trend, such as the rise in temperature and in water levels [2]. In the recent decades, new technologies have been introduced to capture carbon dioxide to reduce emission levels. Recently, metal-organic frameworks (MOFs) have been a promising material for CO2 capture due to its pore sizes, high-surface areas, and easy pore functionalization [3]. In this work, we will present the use of traditional computational modeling coupled with new simulation tools as a promising strategy to accelerate the commercialization of carbon capture technologies. While MOFs have been able to capture CO2, most of this work is done at the bench scale level. In this company sponsored project, we explore the simulation and optimization of MOFs for CO2 capture for large scale-up implementation. To protect the sponsor company’s technology, this project will benchmark the simulations using MOF’s data already available in the literature. We developed Aspen Adsorption models of pressure and thermal swing adsorption to model CO2 separation. We modeled the separation bed to include the MOFs specifications. Once the models were validated, we varied different input parameters to analyze output recovery and rate of separation. Using the Department of Energy’s Carbon Capture Simulation Initiative (CCSI), we were able to optimize these simulations to create an economic analysis for large scale implementation. From the Aspen simulations, we obtained a 90% yield of CO2 after separation. This work will present preliminary results on the CCSI tool to optimize our simulations for the economic analysis.


[1]"How much of U.S. carbon dioxide emissions are associated with electricity generation? - FAQ - U.S. Energy Information Administration (EIA)",, 2017. [Online]. Available: [Accessed: 12- Oct- 2017].

[2] N. MIMURA, "Sea-level rise caused by climate change and its implications for society", Proceedings of the Japan Academy, Series B, vol. 89, no. 7, pp. 281-301, 2013.

[3] A. Lu and S. Dai, Porous Materials for Carbon Dioxide Capture. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014, pp. 79-113.