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Unlocking CO2 separation performance of ionic liquid/CuBTC composites: combining experiments with molecular simulations
In this work, we propose a computational methodology based on the state-of-the-art molecular simulations of IL/CuBTC composites composed of ILs having the same cation, 1-n-butyl-3-methylimidazolium ([BMIM](+)), and various anions. Using grand canonical Monte Carlo (GCMC) simulations, we predicted CO
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