457461 Solubility of Gases in Conventional Solvents and an Ionic Liquid for Synthesis Gas and Natural Gas Sweetening from Monte Carlo Simulations
The solubility data of acid gases are extremely important for the optimal design of absorption columns. However, experimental data of poorly soluble gases (e.g., CH4, N2 and H2) and toxic gases (e.g., CO and H2S) are scarcely reported in the literature for a wide range of temperatures and pressures. Moreover, experimental data for the solubility of gas mixtures in solvents, which requires an increased experimental effort, are even more scarce. Here we use force field based Monte Carlo simulations to compute the solubility of the pure gases CH4, C2H6, H2, CO, N2, H2S, and CO2 in several conventional solvents (namely Selexol, Purisol, Rectisol and Fluor solvent) and an ionic liquid [bmim][Tf2N]. The Henry’s coefficients of the gases in the solvents are calculated from the solubility data. Both the calculated solubilities and Henry’s coefficients of the gases from Monte Carlo simulations are in good agreement with available experimental data. The results show that molecular simulation can be a powerful tool, in the absence of experimental data, to obtain gas solubilities in complex solvents. Furthermore, the ideal selectivity of relevant gases is calculated from the Henry’s coefficients. The computed selectivities show the potential of the investigated solvents in removing the acid gases, namely CO2 and H2S. In conclusion, Monte Carlo simulations can be employed to obtain the required solubility data for designing natural gas or synthesis gas sweetening processes when no experimental data is available.
We have submitted a paper to the special issue of Fluid Phase Equilibria honoring Theo de Loos.
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