Abstract
ePC-SAFT-DFT is a powerful tool for studying the properties of confined ionic liquids for CO2 separation, in which efficient algorithms are required to obtain the calculation efficiently. In this work, the feasibility of accelerating the ePC-SAFT-DFT calculation with the Chebyshev pseudo-spectral collocation method was discussed for the confined ionic liquid (IL)–CO2 systems. In addition, a general scheme was proposed to search the electrical boundary potential. The new algorithm was further combined with the general scheme to model the confined IL–CO2 systems. It was found that the Chebyshev pseudo-spectral collocation method can improve the efficiency of the ePC-SAFT-DFT calculation significantly. Moreover, the new algorithm can be further combined with the general scheme to efficiently describe the density profile of the IL–CO2 system inside the electroneutral nanopores.
Highlights
CO2 separation plays an important role in greenhouse gas emission mitigation, in biofuel production via biomass gasification, and in biogas upgrading.[1,2] Recent research shows that ionic liquids (ILs) are promising liquid absorbents for CO2 capture and separation due to very low vapor pressure, high solubility and selectivity solvent regeneration.[3−5] for ACO2, and drawback low energy of using IL usage for for CO2 separation is the high viscosities, and using supported ILs has been proposed
Electrolyte perturbed-chain SAFT31,32 was developed to accurately represent the densities of pure ILs in a wide temperature and pressure range,[33,34] allowing for reliable predictions of gas solubility and thermodynamic derivative properties in bulk ILs.[33,35−37] ePC-SAFT was combined with density functional theory (DFT) to describe the properties of IL and CO2−IL confined in nanopores,[38] and the developed model was termed as ePC-SAFT-DFT
The feasibility of accelerating the ePC-SAFT-DFT calculation with Chebyshev pseudo-spectral collocation method was discussed for confined IL−CO2 systems, and the algorithm was further combined with the general scheme to model the confined IL−CO2 systems
Summary
CO2 separation plays an important role in greenhouse gas emission mitigation, in biofuel production via biomass gasification, and in biogas upgrading.[1,2] Recent research shows that ionic liquids (ILs) are promising liquid absorbents for CO2 capture and separation due to very low vapor pressure, high solubility and selectivity solvent regeneration.[3−5] for A. Electrolyte perturbed-chain SAFT (ePC-SAFT)[31,32] was developed to accurately represent the densities of pure ILs in a wide temperature and pressure range,[33,34] allowing for reliable predictions of gas solubility and thermodynamic derivative properties in bulk ILs.[33,35−37] ePC-SAFT was combined with DFT to describe the properties of IL and CO2−IL confined in nanopores,[38] and the developed model was termed as ePC-SAFT-DFT. The feasibility of accelerating the ePC-SAFT-DFT calculation with Chebyshev pseudo-spectral collocation method was discussed for confined IL−CO2 systems, and the algorithm was further combined with the general scheme to model the confined IL−CO2 systems
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