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Solubilities of CO2, CH4, C2H6, CO, H2, N2, N2O, and H2S in commercial physical solvents from Monte Carlo simulations

Journal Article (2023)
Author(s)

Q. Chen (TU Delft - Engineering Thermodynamics)

Mahinder Ramdin (TU Delft - Engineering Thermodynamics)

Thijs J. H. Vlugt (TU Delft - Engineering Thermodynamics)

Research Group
Engineering Thermodynamics
Copyright
© 2023 Q. Chen, M. Ramdin, T.J.H. Vlugt
DOI related publication
https://doi.org/10.1080/08927022.2023.2228918
More Info
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Publication Year
2023
Language
English
Copyright
© 2023 Q. Chen, M. Ramdin, T.J.H. Vlugt
Research Group
Engineering Thermodynamics
Issue number
13-14
Volume number
49
Pages (from-to)
1341-1349
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Abstract

The removal of acid gas impurities from synthesis gas or natural gas can be achieved using several physical solvents. Examples of solvents applied on a commercial scale include methanol (Rectisol), poly(ethylene glycol) dimethyl ethers (Selexol), n-methyl-2-pyrrolidone (Purisol), and propylene carbonate (Fluor solvent). Continuous Fractional Component Monte Carlo (CFCMC) simulations in the osmotic ensemble were used to compute the Henry coefficients of the pure gases CO (Formula presented.), CH (Formula presented.), C (Formula presented.) H (Formula presented.), CO, H (Formula presented.), N (Formula presented.), N (Formula presented.) O, and H (Formula presented.) S in the aforementioned solvents. The predicted Henry coefficients are in good agreement with the experimental results. The Monte Carlo method correctly predicts the gas solubility trend in these physical solvents, which obeys the following order: H (Formula presented.) S > CO (Formula presented.) > C (Formula presented.) H (Formula presented.) > CH (Formula presented.) > CO > N (Formula presented.) > H (Formula presented.). The gas separation selectivities for the precombustion process and the natural gas sweetening process are calculated from the pure gas Henry coefficients. The CO (Formula presented.) /N (Formula presented.) O analogy is verified for the solubility in these solvents.