Determination of mechanical behavior of nanoscale materials using molecular dynamics simulations

It is important to understand the mechanical properties of nanometer-scale materials for use in such applications as microelectromechanical systems (MEMS) and nanoelectromechanical systems (NEMS). These properties are difficult to measure directly using experimental methods due to their small sizes. Computational simulations provide important insights that complement experimental data and lead to improved understanding of the mechanical properties of nanometer-scale systems. Molecular dynamics (MD) simulations, which are used to investigate the properties of materials at the atomic scale, is used in my research to determine (1) best thermostat managing way for acceptable mechanical behavior of nanoscale systems; (2) filling effect on the bending and compressive properties of carbon nanotubes (CNTs); (3) vibrational behavior of bridged and cantilevered CNT bombarded by external fluid atoms; (4) frictional behavior of filled CNT bundles and the effect of external molecules on friction; (5) effect of sliding orientations on the tribological properties of polyethylene (PE).; In all the simulations the reactive empirical bond-order (REBO) potential combined with the Lennard Jones potential is applied to control inter-atomic interactions. During the MD simulations, thermostats are used to maintain the system temperature at a constant value. Tests indicate that the simulations describe the mechanical behavior of CNTs differently depending on the type of thermostat used, and the relative fraction of the system to which the thermostat is applied. The results indicate that Langevin and velocity rescaling thermostats are more reliable for temperature control than the Nose-Hoover thermostat.; In examining CNT bending and compression, the simulations predict filled CNTs are more resistant to external bending and compressive forces than hollow CNTs. The mechanical properties deteriorate with increases in temperature and number of CNT wall defects.; MD simulations of the vibrational behavior of bridged and cantilevered CNTs are found to match the results of continuum mechanics calculations. The principal vibration frequency of the CNT is predicted to decrease with increasing nanotube length, gas pressure, and the atomic mass of the external fluid.; In studies of CNT tribology, simulations show that two layers of filled CNTs are more resistant to compressive forces and exhibit lower friction coefficients during sliding than unfilled CNTs. The friction coefficient increases with the thickness of the CNT layer due to the increase in effective friction interface. The addition of an external, molecular fluid of benzene molecules is predicted to reduce the friction coefficient of CNTs because of the lubricity of the molecules.; Lastly, simulation results illustrate the effect of relative orientation on the tribological properties of polyethylene (PE) sliding surfaces. The friction coefficient of perpendicular sliding is much higher than that of parallel sliding based on the polymer chain orientation. The PE exhibits stick-slip motion during sliding regardless of the sliding orientation. In addition, the PE shows no surface morphology change due to the higher strength of the PE bonds, which is in contrast to the behavior of other polymers, such as polytetrafluoroethylene (PTFE), which exhibits bond breaking and realignment of surface chains along the sliding direction in the less favorable orientation.