Specifically, an external spherical potential, which only acts on the DIMP molecule, was placed at the center of the system. Due to the computationally expensive nature of these simulations, we performed 12 ps NVT simulations for each trajectory. We also calculated adsorption energies using conventional geometry optimizations using the Broyden-Fletcher-Gold-farb-Shanno (BFGS) minimization algorithm until the forces converged to 4.0 × 10 -4