Process Parameter Studies of Molecular Dynamics Models to Control Substrate Wettability

Nanotechnology is being used to solve many engineering problems in the fields of electronics, medicine and energy. However, nanomanufacturing and nano-characterization of materials usually require time, specialized machinery and laboratory facilities that are unavailable or expensive to operate. The use of classical computer simulation of materials, such as finite element analysis has limited representation at the nanoscale, because they fail to consider the atomic configurations and forces. This research presents the use of Molecular Dynamics modeling to characterize materials at the nanoscale. Atomistic models of Gold and SiO₂ were simulated to predict their wettability with nano droplets of water. Results are presented on how the simulation environment influences representation accuracy of the models. Analysis tools, such as geometry measurements and average atomic position variability are used to infer about the wettability of these materials with different surface pattern topologies. The tools, analysis and results presented can be extended to investigate other engineering problems that may have solutions at the nanoscale.