Date of Award

2010

Document Type

Thesis

Degree Name

Master of Science (MS)

Department

Chemical Engineering

First Advisor

Kabadi, Vinayak Dr.

Abstract

This thesis pertains to the application of classical molecular dynamic simulations using reactive potentials to create a stable nanodiamond with properties as determined by quantum simulations. Nanodiamonds possess large amounts of Structural Bond Energy (SBE) and they have internal pressures as high as 50 GPa. Nanodiamonds could be used as potential energetic materials if their bond energy could be released. The simulations described here incorporated reactive potentials such as AIREBO (Adaptive Intermolecular Reactive Empirical Bond Order) and ReaxFF (Reactive Force Field), since they are able to describe the breaking and forming of bonds. The simulation package LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) was used. A fullerene shell was placed over the bulk diamond structure to create the nanodiamond. NPT and NVE simulations were performed. The main objective of this thesis is to describe a systematic approach of generating thermodynamically stable nanodiamonds using molecular dynamic simulations. For further research, the stable nanodiamonds will be used to simulate high velocity collisions between multiple nanodiamonds to determine the rate and release of SBE.

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