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The new methods may thus provide a promising tool in simulating quantum dynamics in condensed phases.Carbon nanotube (CNT) bundles are being explored as a support structure for four ionic liquids (ILs) in gas separation. Grand canonical Monte Carlo simulations were performed to investigate the CO2/CH4, H2S/CH4, and N2/CH4 separation performance in CNT bundles and CNT-supported ILs (CNT-ILs) as a function of pressure and IL loading. The results show that by adding ILs to the CNT bundles, the gas separation performance can be significantl