TY - JOUR
T1 - Solubilities of CO2, CH4, C2H6, CO, H2, N2, N2O, and H2S in commercial physical solvents from Monte Carlo simulations
AU - Chen, Q.
AU - Ramdin, Mahinder
AU - Vlugt, Thijs J.H.
PY - 2023
Y1 - 2023
N2 - 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.
AB - 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.
KW - CO /N O analogy
KW - commercial physical solvents
KW - gas solubilities
KW - osmotic ensemble
KW - separation selectivities
UR - http://www.scopus.com/inward/record.url?scp=85164198312&partnerID=8YFLogxK
U2 - 10.1080/08927022.2023.2228918
DO - 10.1080/08927022.2023.2228918
M3 - Article
AN - SCOPUS:85164198312
SN - 0892-7022
VL - 49
SP - 1341
EP - 1349
JO - Molecular Simulation
JF - Molecular Simulation
IS - 13-14
ER -