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    Cl−, Na+ and Mg2+ Adsorption and Electronic Properties on 2-Octyl Acrylate and Isobornyl Acrylate Monomers: A Comprehensive DFT Study
    (Multidisciplinary Digital Publishing Institute (MDPI), 2025) Bölen, Emre; Dolado, Jorge S.; Ayuela, Andrés
    The design of advanced functional materials from polymers involving 2-octyl acrylate and isobornyl acrylate monomers is crucial for applications such as biofouling resistance, coatings, UV-curable films, and use in marine environments. In this study, we investigated the adsorption and electronic properties of 2-octyl acrylate and isobornyl acrylate monomers in the presence of Cl−, Na+, and Mg2+ ions using Density Functional Theory calculations. Adsorption energies, quantum descriptors, and electrostatic potential maps were analyzed to elucidate ion-specific interactions with these monomers. Our findings indicate that Mg2+ ions exhibit the strongest interactions due to their high charge density, followed by Na+ and Cl− ions, which show moderate and weak adsorption, respectively. Density of states analyses revealed that Mg2+ significantly lowers HOMO and LUMO levels, narrowing the gap and stabilizing the system, while Cl− ions result in a smaller gap and weaker interactions. Electrostatic potential maps further confirmed these trends, correlating ion adsorption sites with molecular charge distributions. This study highlights the critical role of ion adsorption and its associated electronic properties and paves the way for future advancements in optimizing 2-octyl acrylate and isobornyl acrylate-based materials for applications such as coatings and use in marine environments.