Atomic Simulation of Nanoparticles and polyethylene-nanodiamond composites

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Title: Atomic Simulation of Nanoparticles and polyethylene-nanodiamond composites
Author: Hu, Zushou
Advisors: Donald W. Brenner, Committee Chair
Maurice Balik, Committee Member
Ron O. Scattergood, Committee Member
Zhilin Li, Committee Member
Abstract: We examine the size and surface orientation/principal axis dependent stability of nanodiamonds and nanorods. We find that the nanodiamonds and nanorods are thermally stable at nanoscale; however, the (001) surface will tend to form dimers, and the (111) surface will buckify to reduce system energy when diameter is less than 2 nm. We also notice that the octahedra is the most stable morphology in all the carbon particles we studied, and the nanorods with the combination of <001> and (011), <011> and (111), and <011> and (001)/(111) are the stable nanorod structures. The MD simulation on glass transition and elastic properties of polyethylene-nanodiamond composites are also carried out in our studies. The results on glass transition show that the transition is a second order phase transition mainly associated with the change in torsional and non-bond interactions. The results on elastic properties indicate that the effect of nanoparticles on polymer composites is mainly determined by the equivalent time scale movement of nanoparticles and polymer chains, which can be improved by either equivalent size scale of nanoparticles and polymer chains or increasing interface interaction, such as chemical bonds at surface. The addition of nanoparticles usually increases the composite density; however, it doesn’t necessarily increase the density of polymer matrix.
Date: 2009-01-30
Degree: PhD
Discipline: Materials Science and Engineering

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