Structure, Dynamics, and Adsorption of Charged Guest within the Nanocavity of Polymer-Functionalized Neutral Macrocyclic Host

ACS Applied Materials & Interfaces
Pooja SahuSadhana Mohan

Abstract

Host-guest encapsulation has been widely applied for purification and seizing of the metal ions. Macrocyclic crown ethers are one of the most popular hosts in the field of host-guest chemistry, which on functionalization with polymers are employed as an effective adsorbent. In spite of their vast applications, the microscopic information about their sensing mechanism toward cations/molecules is very scarce. Therefore, the present study is focused on the molecular insights of ion-exchange mechanism within the cavity of crown ether-functionalized polymers using molecular dynamics (MD) simulations. This present study investigates the molecular-level events of chloromethylated polystyrene (CMPS) bearing dibenzo-18-crown-6 (DB18C6) in the aqueous and acidic environment, which has been found to be particularly successful in sensing of various alkali and alkali earth metal ions. A strategy has been envisaged to design a crown ether-based functionalized polymeric resin, which exhibits good match of properties with the in-house-synthesized resin. The MD studies well capture the experimentally observed Langmuir-type adsorption isotherms of Li+ ions on crown ether-grafted polymer resins. The presence of acid reduces the adsorption of Li+ ...Continue Reading

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