Exploring the Role of Water Molecules in Acetylsalicylic Acid Adsorption Energy on HY Zeolite: A Density Functional Theory Approach

Two different zeolite model clusters were considered in this study to shed light on the release mechanism of a drug, ASA (acetylsalicylic acid), adsorbed on the Y-type zeolite pore walls. Initially, the 3T cluster was employed as a preliminary approach to reveal the trends developed in the acetylsalicylic acid-zeolite system due to the presence of water molecules. Then, the cluster was expanded to 38T (12T:26T), and the adsorption of acetylsalicylic acid in the presence of water molecules inside the pores of the zeolite was studied by employing the hybrid (QM/MM) approximation at the ONIOM2//(HSEH1PBE/6-31+G(d,p):UFF) level of theory. The quantum chemical modeling explicitly shows the water molecules’ impact on the value of the adsorption energy. Specifically, the adsorption energy of acetylsalicylic acid gradually decreases from 32.55 kcal mol−1 (in the case of the 38T model cluster with no H2O molecules) to 22.10 kcal mol−1 in the presence of three water molecules.