Solubilities of CO<sub>2</sub>, CH<sub>4</sub>, C<sub>2</sub>H<sub>6</sub>, CO, H<sub>2</sub>, N<sub>2</sub>, N<sub>2</sub>O, and H<sub>2</sub>S in commercial physical solvents from Monte Carlo simulations

Journal article (2023)

Authors

Q. Chen Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
M. Ramdin Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2023 Q. Chen, M. Ramdin, T.J.H. Vlugt
DOI
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https://doi.org/10.1080/08927022.2023.2228918
CO /N O analogy Commercial physical solvents Gas solubilities Osmotic ensemble Separation selectivities
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Published Date

2023

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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.