Dynamical Behavior And Selective Adsorption Of A Methanol/Water Mixture Inside A Cyclic Peptide Nanotube

In this work,the structure and dynamical behaviors of a methanol/water mixture inside an octa-CPNT and the influence of the CPNT diameter,outer surface characteristics and the methanol concentration on the enrichment effects of methanol component in a CPNT have been explored by molecular dynamic simulation.The simulation results reveal that the methanol component in a methanol/water mixture is more likely to be trapped in a CPNT,while water molecules tend to be present at the channel mouths as transient guests.Channel water mainly resides between methanol and a CPNT wall,resulting in the distinct decrease of the H-bond number per channel methanol.Six designed CPNTs-8×?W????_4,5,8×?A????₄,8×?A????₄,8×?Q????₄ and 8×?W????₃Q??? with different with different channel diameters and outer surface characteristics all possess distinct selectivity to methanol over water.By contrast,the amphipathic 8×?AQ????₄-CPNT exhibits the best performance.The findings in this work are crucial for achieving a deeper understanding of the dynamical behaviors of a methanol/water mixture in a CPNT and extending the potential application of a CPNT in methanol enrichment from a solution.