In this study, poly(acrylic acid) (PAA) was investigated as a novel liner material with the potential to absorb polar plasticizers. Molecular dynamics simulations of PAA in combination with TEGDN, BTTN, and TMETN plasticizers were conducted for 500 ps under controlled temperature and pressure using the Nose thermostat and Berendsen barostat. The binding energy, radial distribution functions (RDFs), solubility parameters, and mechanical properties of the simulated systems were evaluated to assess intermolecular interactions, compatibility, and the potential performance of PAA as a plasticizer-absorbing liner. The calculated binding energies for TEGDN, BTTN, and TMETN plasticizers were 82.79, 40.02, and 50.51 kcal.mol-1, respectively, suggesting favorable interactions between these plasticizers and poly(acrylic acid) (PAA). Furthermore, the solubility parameter results suggested favorable miscibility between PAA and all three plasticizers. The calculated Young’s moduli of PAA in the presence of TEGDN, BTTN, and TMETN were 8.92, 11.62, and 5.96 GPa, respectively, indicating differences in the mechanical responses of the simulated systems. The intermolecular radial distribution function (RDF) profiles revealed structural correlations between PAA and the plasticizer molecules. Although these features provide insights into the local molecular arrangements, they do not independently establish the nature of the underlying interactions or provide direct evidence of miscibility. Nevertheless, the binding-energy results and solubility parameter differences suggest favorable interactions and potential compatibility between PAA and the investigated plasticizers.