Fullerenes containing water molecules: a study of reactive molecular dynamics simulations

A different technique was used to investigate fullerenes encapsulating a polar guest species. By reactive molecular dynamics simulations, three types of fullerenes were investigated on a gold surface: an empty C60, a single H2O molecule inside C60 (H2O@C60), and two water molecules inside C60 ((H2O)2@C60). Our findings revealed that despite the free movement of all fullerenes on gold surfaces, confined H2O molecules within the fullerenes result in a distinct pattern of motion in these systems. The (H2O)2@C60 complex had the highest displacement and average velocity, while C60 had the lowest displacement and average velocity. The symmetry of molecules and the polarity of water seem to be crucial in these cases. ReaxFF simulations showed that water molecules in an H2O molecule, H2O@C60, and (H2O)2@C60 have dipole moments of 1.76, 0.42, and 0.47 D, respectively. A combination of the non-polar C60 and polar water demonstrated a significant reduction in the dipole moment of H2O molecules due to encapsulation. The dipole moments of water molecules agreed with those in other studies, which can be useful in the development of biocompatible and high-efficiency nanocars. The dipole moment of a water molecule and its direction in the H2O@C60 complex on the gold surface via ReaxFF MD simulations.