Shenoy, Sukesh (2003-05). Design, simulation and analysis of a molecular nano-sensor operating at terahertz frequencies for energetic materials.. Master's Thesis.
Nano-sensors, as an application of nanotechnology, are extremely important for environmental, medical and security applications. Terahertz science is an exciting new field that is set to impact the field of sensing to a large extent. I proposed to combine the fields of nanotechnology and terahertz science and develop a molecular nano-sensor that operates at terahertz frequencies. I focused our sensing on energetic materials, particularly nitromethane, and conducted an extensive analysis on its frequency spectrum. The study also focused on designing the nano-sensor and determining its terahertz operation characteristics. I subjected it to various conditions through the use of molecular dynamics simulations. Finally we analyzed the simulation results and provided a proof of the concept that we had a working molecular nano-sensor that operates at terahertz frequencies and senses energetic materials. The results from the frequency analysis of nitromethane showed that the frequency characteristics determined from our simulations were in close agreement with the ones determined experimentally. In addition to this we also successfully demonstrated the use of a Lennard Jones potential to model the CN bond scission of nitromethane. Finally, the results from the interactions between the nano-sensor and nitromethane showed that the presence of nitromethane causes sufficient change in the terahertz frequency characteristics of the nano-sensor providing a means to detect nitromethane.