Molecular Dynamics simulation of polymeric systems
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Date
1992.
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Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 1992.
Abstract
In this thesis, the dynamic and static properties of a polymeric chain in a dilute solution was investigated with the method of molecular dynamics (MD) simulation. We investigated both the equilibrium properties of polymer chains in dilute solution, such as the end-to-end distance, the radius of gyration and the radial distribution functions related to non-bonded pair correlations, and the dynamic properties of the chain such as the center of mass velocity, the orientational autocorrelation functions and the diffusion coefficient. A single oligomeric chain of 12 beads in a solvent is considered. The quality of the solvent is modified by proper modification of the polymer-solvent interaction energy parameter and the behavior of the chain in various solvents is investigated.