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• W611232534 abstract "The non-covalent interaction energy in multimolecular systems is a topic of considerable interest in nanotechnology, since it holds the key to understanding their equilibrium configurations and mechanical properties. For systems involving large numbers of atoms and molecules, the determination of the interaction energy becomes especially complicated and it provides a major challenge for computational chemistry. This thesis develops mathematical models resulting in analytical formulae for the interaction energy in three specific areas of nanotechnology. Aromatic interactions are generally found to stabilize the global structure of proteins and the double helical structure of DNA, and they also play an important role in recognition processes in biological and non-biological systems. However, the complexity and variety in the structure of aromatic molecules are major obstacles to a proper investigation of their interactions. In this thesis, we investigate a typical case of an aromatic interaction, namely that for a benzene dimer. The major result obtained in this thesis is an analytical expression for the interaction energy which is used to predict all possible equilibrium configurations of the benzene dimer. At sufficiently large distances, the relative orientation of the two benzene molecules is found to be approximated by the arctan of the ratio of the two separation distances in two mutually perpendicular directions. Aromatic hydrocarbons are emitted into the atmosphere as byproducts of combustion, and constitute one of the most widespread human pollutants known as carcinogens and mutagens. The fact that under normal environmental conditions, aromatic hydrocarbons prefer to stay on the surface of airborne particles, provides a possible solution for the elimination of aromatic hydrocarbons from the environment by exploiting materials with high surface area, such as graphitic structures. In this thesis, we study the adsorption mechanism of aromatic hydrocarbons onto a graphene sheet from a full investigation of the adsorption of a coronene molecule onto graphene. We find that coronene is adsorbed on graphene" @default.
• W611232534 created "2016-06-24" @default.
• W611232534 creator A5032035172 @default.
• W611232534 date "2011-01-01" @default.
• W611232534 modified "2023-09-27" @default.
• W611232534 title "Mathematical modelling for three problems in nanotechnology" @default.
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