Membrane Insertion of MoS2Nanosheets: Fresh vs. Aged

Fresh two-dimensional (2D) molybdenum disulfide (MoS 2 ) can absorb the hydrocarbon contamination from the ambient air and cause surface aging. Thus, understanding how the surface aging process of MoS 2 affects the interaction with biomolecules is crucial for its applications in the biomedical field. Here, we employed atomistic molecular dynamics simulations to investigate the interactions of fresh and aged MoS 2 nanosheets with POPE lipid membranes. Our results show that even though both the fresh and aged MoS 2 nanosheets are capable of spontaneous insertion into the POPE bilayer membrane, the fresh MoS 2 nanosheet displays significantly more robust interaction than the aged one. The potential mean force (PMF) calculations further confirm that the fresh MoS 2 nanosheet is more energetically favorable than the aged one in penetrating into the POPE lipid membranes, with the former having ~17 kJ/mol stronger binding affinity than the later. This work provides a deeper understanding of the surface-aging-dependent interaction of MoS 2 nanosheet with biomolecules, which might help the design of better MoS 2 -based nanodevices with appropriate surface properties.