Molecular Dynamics simulation of polymeric systems
| 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.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.format.pages | xi, 90 leaves; | |
| dc.identifier.other | CHE 1992 B14 | |
| dc.identifier.uri | https://digitalarchive.library.bogazici.edu.tr/handle/123456789/14765 | |
| 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 |
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