Molecular dynamics simulations is performed to investigate the structural properties of the PMMA (poly(methyl methacrylate)) thin film on an Au (111) surface. According to model the MMA (methyl methacrylate) thin film on an Au (111) surface, we found that there is a significant effect on the density profile near the interface between the thin film and Au substrate. Moreover, the density clearly decreases in this region as the temperature increases. Next, we calculated and examined the relationships among the stress, surface tension, average potential energy, orientation, and formation energy. In order to investigate the material properties of MMA nano-thin films of different thicknesses on the Au (111) surface, the simulation for the nano-indentation process is used to obtain the material properties of MMA nano-thin films. And the deformation mechan- ism of the MMA thin films during the course of the indentation is also discussed in this study, completely. Furthermore, Molecular dynamics simulations were employed to investigate chain-length effect on conformations of methyl methacrylate (MMA)-oligomer thin films on an Au (111) substrate. For short chain films, there is a sharp peak in the density profile of the MMA monomers for the adsorption region and the thin films exhibit a flattened conformation in the adsorption and the surface regions. For long chain films, however, there is no sharp peak in the whole density profiles and a snake-like conformation appears in the adsorption region, which shrinks and convolutes gradually in the bulk region and even more in the surface region of the thin film.

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In order to understand the structural and electronic properties of titanium oxide nanoparticles of different sizes, the FIRE algorithm combining the simulated annealing method is employed to find the structures of TinO2n (n=1¡Ð6) nanoparticles with the global minimum potential energy. To deeply understand electronic properties, the relaxation structures of TinO2n (n=1¡Ð6) nanoparticle from previous method will be recalculated by density functional theory (DFT) method. The Fukui function, Frontier Molecular Orbital and density of state of TinO2n (n=1¡Ð6) nanoparticles are discussed for understanding the size effect of TiO2 nanoparticles on chemical reactivity. The adsorption and dissociation energy mechanism of the HN3 molecule and its fragments are also discussed and are compared with the mechanism about HN3 on the anatase surface.

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Molecular dynamics theory and second reactive empirical bond order (REBO) potential are employed to determine the mechanical and dynamic properties of (10,10) and (17,0) single-wall carbon nanotubes (SWNT). According to the different simulated environment, the article can be divided into two parts and discussed. The mechanical properties of SWNT in vacuum environment are investigated by tensile process. The physical parameters can be obtained during the tensile process, for example, the yield stress and the Young¡¦s modulus. In addition, the slip vector can be used to investigate the dynamic behaviors of carbon nanotubes during the tensile process and the variation of microstructure after carbon nanotubes broken. Moreover, the mechanical properties of SWNT in the bulk water are also taken into account. In this section, we mainly investigate the effect of the structure of water molecules in the SWNT with different diameters of SWNT. Finally, the mechanical properties of SWNT influenced by water molecules inside the carbon nanotubes are investigated, and compare the results with those in vacuum environment.

Thesis (M.S.)--West Virginia University, 2009. / Title from document title page. Document formatted into pages; contains viii, 93 p. : ill. (some col.), col. map. Includes abstract. Includes bibliographical references.

Thesis (Ph. D.)--University of Alberta, 2010. / Title from pdf file main screen (viewed on Jan. 27, 2010). A thesis submitted to the Faculty of Graduate Studies and Research in partial fulfillment of the requirements for the degree of Doctor of Philosophy in Chemical Engineering, [Department of] Chemical and Materials Engineering, University of Alberta. Includes bibliographical references.

Thesis (Ph. D.)--Brigham Young University. Dept. of Chemistry and Biochemistry, 2008. / Includes bibliographical references (p. 76-96).

Thesis (Ph. D.)--University of Texas at Austin, 2001. / Vita. Includes bibliographical references (leaves 103-116). Available also in a digital version from Dissertation Abstracts.

Thesis (Ph. D.)--Ohio State University, 2004. / Title from first page of PDF file. Document formatted into pages; contains xiv, 90 p.; also includes graphics. Includes abstract and vita. Advisor: Sherwin J. Singer, Dept. of Chemistry. Includes bibliographical references (p. 86-90).