Physical Sciences and Mathematics Commons^™

Application Of Molecular Modeling In The Noncovalent Dispersion Of Carbon Nanomaterials, Praveen Kumar Madasu

Dissertations

Molecular modeling is a powerful tool to better understand the intermolecular interactions of carbon nanostructures. It provides structures and energies not easily obtainable from experiments and predicts properties that can be tested experimentally. Intermolecular interactions play an important role in the aggregation of various carbon nanomaterials. Three molecular modeling studies of carbon nanomaterial dispersions are presented in this dissertation, with an emphasis on illustrating how effective these theoretical techniques are in providing insight on the selection of dispersion additives. To achieve our goals, we employed molecular mechanics based methods, along with semi-empirical methods, and quantum mechanical methods, such as density …