Molecular dynamics simulation of the mechanical properties of bio-molecules adsorption on Ni nano-film

Based on Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field, the size-dependent properties of Ni nano-film are studied by molecular dynamics (MD) simulation, and the effects of the mechanical properties by bio-molecule adsorption is also investigated. The results show that the binding strength increases with the thickness of the Ni nano-film. The elastic modulus of Ni nano-film also increases with increasing thickness of the Ni nano-film. The adsorption of histidine on Ni surface can raise the elastic modulus by 1 to 2 GPa which identifies the importance of the orientation of molecule.