NAFEMS International Journal of CFD Case Studies

Volume 13, September 2023

ISSN 1462-236X
ISBN 978-1-83979-059-1

Combining computational chemistry and 3D CFD to simulate CO2 Membrane separation for Carbon Capture

Neuhierl^a, T. Eppinger^a, J.-W. Handgraaf^b
aSiemens Digital Industry Software
^bSiemens Digital Industry Software, The Netherlands

https://doi.org/10.59972/agcjc9r2

Keywords: membranes, computational chemistry, multiscale

Abstract

Carbon capture, utilization and storage is considered an effective approach to reduce greenhouse gas emissions. It is a multistep process involving the capturing of carbon dioxide produced by industrial sources, such as power plants or factories, before being released into the atmosphere, transporting it to a storage location, and then securely storing it underground or in other suitable reservoirs. Ongoing research and development activities are focused on improving the efficiency and scalability of carbon capture systems.

Separation through membranes is a widespread method. Compared to other carbon dioxide separation methods, like amine washing, membrane separation has the advantage of being highly energy efficient, as typically no heating is required. There are several different types of membranes for CO2 separation, with the most frequently used ones being made from polymers of organic compounds.

In this paper, a demonstrator for the simulation of a membrane separation unit using finite volume based Computational Fluid Dynamics (CFD) is discussed. To model the membrane, a baffle interface which is selectively permeable is applied inside a cavity. Flue gas modelled as a mixture containing several species is introduced into the system, which has two outlets. The permeate passes the membrane and can leave the system through an outlet on the other side of the membrane.

To use CFD as an effective tool to analyze and optimize such components, material properties needed to model the membrane. Typically, values for permeability are determined in experiments or are gathered from literature or out of material data sheets. As an alternative, computational chemistry simulation with the objective of determining permeability properties of membrane materials is investigated.

References

1. R. Hou, C. Fong, D. B. Freemann, M. R. Hill, and Z. Xie, “Current status and advances in membrane technology for carbon capture,” Separation and Purification Technology, vol. 300, p. 121863, 2022.
2. A. J. Sweere, B. Patham, V. Sugur, and J.-W. Handgraaf, “A Multiscale Approach for Estimating Permeability Properties of Polymers with Complex Aromatic Backbones: A Case Study on Diffusivity of Small Gas Molecules in Polyphenylene Ether,” Macromolecular Theory and Simulation, 2020.
3. F. Colò, F. Bella, J. R. Nair, M. Destro, and C. Gerbaldi, “Cellulose-based novel hybrid polymer electrolytes for green and efficient Na-ion batteries,” Electrochimica Acta, vol. 174, pp. 185–190, 2015.
4. A. Dey, K. Das, S. Karan, and S. De, “Vibrational spectroscopy and ionic conductivity of polyethylene oxide–NaClO₄–CuO nanocomposite,” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 83, no. 1, pp. 384–391, 2011.
5. S. Mohsenpour, A. W. Ameen, S. Leaper, C. Skuse, F. Almansour, P. M. Budd, and P. Gorgojo, “PIM-1 membranes containing POSS–graphene oxide for CO₂ separation,” Separation and Purification Technology, vol. 298, 2022.
6. E. Lasseuguette, S. Brandani, and M.-C. Ferrari, “Humidity impact on the gas permeability of PIM-1 membrane for post-combustion application,” Energy Procedia, vol. 63, pp. 194–201, 2014.
7. D. G. Boer, J. Langerak, and P. P. Pescarmona, “Zeolites as Selective Adsorbents for CO₂ Separation,” ACS Applied Energy Materials, pp. 2634–2656, 2023.
8. Y. Fan, W. Yu, A. Wu, W. Shu, and Y. Zhang, “Recent progress on CO₂ separation membranes,” RSC Advances, vol. 14, no. 29, pp. 20714–20734, 2024.
9. R. Rautenbach and T. Melin, Membranverfahren. Berlin, Heidelberg: Springer, 2006.
10. G. S. Larsen, P. Lin, K. E. Hart, and C. M. Colina, “Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity,” Macromolecules, vol. 44, pp. 6944–6951, 2011.
11. B. K. Kaul and M. J. Prausnitz, “Second Virial Coefficients of Gas Mixtures Containing Simple Fluids and Heavy Hydrocarbons,” Industrial & Engineering Chemistry Fundamentals, vol. 16, no. 3, pp. 335–340, 1977.
12. J. G. Fraaije, J. van Male, P. Becherer, and R. Serral Garcia, “Calculation of Diffusion Coefficients through Coarse-Grained Simulations Using the Automated-Fragmentation-Parametrization Method and the Recovery of Wilke–Chang Statistical Correlation,” Journal of Chemical Theory and Computation, vol. 14, no. 2, pp. 479–485, 2018.
13. J.-W. Handgraaf, R. S. Gracia, S. K. Nath, Z. Chen, S.-H. Chou, R. B. Ross, N. E. Schultz, and J. G. Fraaije, “A Multiscale Modeling Protocol To Generate Realistic Polymer Surfaces,” Macromolecules, vol. 44, no. 4, pp. 1053–1061, 2011.
14. J. G. Fraaije, J. van Male, P. Becherer, and R. Serral Gracia, “Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases,” Journal of Chemical Information and Modeling, vol. 56, no. 12, pp. 2361–2377, 2016.
15. P. Español and P. B. Warren, “Perspective: dissipative particle dynamics,” The Journal of Chemical Physics, vol. 146, 150901-1, 2017.
16. A. Gonciaruk, K. Althumayri, W. J. Harrison, P. M. Budd, and R. F. Siperstein, “PIM-1/graphene composite: A combined experimental and molecular simulation study,” Microporous and Mesoporous Materials, vol. 209, pp. 126–134, 2015.
17. D. Fritsch, K. Heinrich, and G. Bengtson, “Polymers of intrinsic microporosity: Copolymers, improved synthesis and applications as membrane separation material,” PMSE Preprints, vol. 101, pp. 761–762, 2009.
18. N. B. McKeown, “Polymers of Intrinsic Microporosity,” ISRN Materials Science, Article ID 513986, vol. 2012, 2012.
19. N. B. McKeown and P. M. Budd, “Polymers of Intrinsic Microporosity,” in Encyclopedia of Membrane Science and Technology. Wiley, 2013, pp. 1–17.
20. P. M. Budd, “Polymer with Intrinsic Microporosity (PIM),” in Drioli, E., Giorno, L. (eds), Encyclopedia of Membranes. Berlin, Heidelberg: Springer, 2016, pp. 1606–1607.
21. F. Sarrasin, P. Memari, M.-H. Klopffer, V. Lachet, C. T. Condat, B. Rousseau, and E. Espuche, “Influence of high pressures on CH₄, CO₂ and H₂S solubility in polyethylene: Experimental and molecular simulation approaches for pure gas and gas mixtures. Modelling of the sorption isotherms,” Journal of Membrane Science, vol. 490, pp. 380–388, 2015.

Cite this paper

Neuhierl, T. Eppinger, J.-W. Handgraaf. Combining computational chemistry and 3D CFD to simulate CO2 Membrane separation for Carbon Capture, NAFEMS International Journal of CFD Case Studies, Volume 13, 2023, Pages 102-111, https://doi.org/10.59972/agcjc9r2