Molecular Dynamics simulation of polymeric systems

Badur, Bertan Yılmaz.

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dc.contributor	Graduate Program in Chemical Engineering.
dc.contributor.advisor	Bahar, Ivet.
dc.contributor.author	Badur, Bertan Yılmaz.
dc.date.accessioned	2023-03-16T11:07:58Z
dc.date.available	2023-03-16T11:07:58Z
dc.date.issued	1992.
dc.identifier.other	CHE 1992 B14
dc.identifier.uri	http://digitalarchive.boun.edu.tr/handle/123456789/14765
dc.description.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.
dc.format.extent	30 cm.
dc.publisher	Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 1992.
dc.relation	Includes appendices.
dc.relation	Includes appendices.
dc.subject.lcsh	Molecular dynamics -- Computer simulation.
dc.subject.lcsh	Polymers -- Computer simulation.
dc.title	Molecular Dynamics simulation of polymeric systems
dc.format.pages	xi, 90 leaves;