Molecular dynamics simulation study of the nano-wear characteristics of alkanethiol self-assembled monolayers

Nano-scale friction: A review

“…The results showed that friction coefficient decreased from 0.8 to 0.2 when the normal pressure was increased from 0.1 x 10 9 to 2.0 x 10 9 Pa. Stick-slip behavior and fluctuation of frictional force at high load were also observed in the simulation. 57 Sung and Kim (2005) reported the wear characteristics of Hexadecanethiol (HDT) coated on a silicon substrate. According to the result, the width of wear track increased with scribing speed and it was affected more by the tip shape rather than the tip size.…”

“…According to the result, the width of wear track increased with scribing speed and it was affected more by the tip shape rather than the tip size. 58 Atomic-scale simulations have been widely used in nanotribology research as discussed above. The simulation methods are useful to gain insight for nano-scale interactions and obtain quantitative results for various system models and operating conditions.…”

Effect of chain length of self-assembled monolayers in dip-pen nanolithography using molecular dynamics simulations

“…The intermolecular interaction and intramolecular non-bonding interaction for atoms separated by more than three bonds along a chain were represented by the Lennard-Jones potential. The Lennard-Jones potential function was also employed to describe the physisorption interaction between the tip and alkanethiol molecules [26]. To describe molecule transfer, Luedtke and Landman [27] modeled the alkanethiol-Au interaction as a Morse potential function (S atoms and Au substrate have chemisorption interaction) and fitted the parameters to experimentally obtained binding energies.…”

Interface dynamics and mechanisms of nanoindented alkanethiol self-assembled monolayers using molecular simulations

“…During the simulation process, the bond interactions of stretching, bending, and torsion that between SAMs chains were calculated using a general universal force field [38], U bond . The Morse potential [39], U Morse (r ij ), was used as the binding potential energy of the sulfur head group on the gold substrate. The secondmoment approximation for tight-binding (TB-SMA) many-body potential [40], U TB-SMA (r ij ), has been proven capable of reproducing a variety of experimental observations [41,42] for the interaction of Au atoms.…”

“…a is fitted to the bulk modulus of material. The values of the potential parameters for SAM atoms are shown in Table 1 [39,[43][44][45][46]. TB-SMA potential energy, U TB-SMA (r ij ), has the following repulsive pair potential and cohesive bond energy term:…”