MONTE CARLO SIMULATION STUDY OF MODEL STAR BLOCK COPOLYMER CONFINED IN A CYLINDRICAL PORE

Mikiyas, Mekete

dc.contributor.author	Mikiyas, Mekete
dc.date.accessioned	2019-12-18T04:46:14Z
dc.date.available	2019-12-18T04:46:14Z
dc.date.issued	2019-12-18
dc.identifier.uri	http://hdl.handle.net/123456789/10039
dc.description.abstract	Star shaped polymers are a relatively new class of super-molecules. Star shaped polymers are complex branched polymer which consists of at least three arms and one central core. Star shaped polymers have unique topological structure and attractive chemical or physical properties. Their well-defined structure and structural precision makes them outstanding candidates for the development of new types of multifunctional super-molecules and materials with applications in biomedical, medicine, pharmacy, catalysis, electronics, optoelectronics, etc. Star branched polymers are quite important and interesting from both a theoretical and practical viewpoint because of their properties, clarification and quantification of the relationships among the architectures and physical properties. Star shaped polymers have three dimensional globular structures which gives exclusive hydrodynamic volumes and encapsulation capabilities properties. Compare to three-dimensional globular structure of dendritic polymers, which is typical branched arms and dense shell of dendritic polymers, star shaped polymers show linear arms, reducing shell density with increasing arm length and resulting in differences in properties such as viscosity and flexibility. This work is mainly concerned with the computational study of model star block copolymer in a cylindrical geometry. A coarse grain strategy is adopted for the development of computational tractable models which take explicitly into account the specific architecture and the extended flexibility. In this Study, the structural and alignment properties of model star block copolymer in cylindrical confinement at isobaric-isothermal ensemble (NPT) have been investigated. The effect of arm length, radius of cylinder, pressure and cylinder wall surface nature on the structure and alignment of star block copolymer has been studied. In this thesis, the structural and alignment properties of star block copolymer system in a cylindrical confinement using Monte Carlo simulation method have been studied. Particularly the effect of arm length, thermodynamic (pressure) and substrate-monomers interaction on the density, particle (i.e. inner monomers/outer monomers) distribution along the cylinder radius and radius of gyration has been investigated at isobaric-isothermal ensemble (NPT). The simulation result shows that there is significant structural and alignment change in star block copolymer model system due to surface effect, arm length, radius of cylinder and pressure. In inner monomers phobic cylinder surface wall, the cylinder wall attracts the outer monomers and repels the inner monomers, outer monomers make layer in the immediate vicinity of the cylinder wall. However, in outer monomers phobic cylinder surface wall, the cylinder wall attracts inner monomers and repels outer monomers, inner monomers make vii layer in the immediate vicinity of the cylinder wall. The effect of pressure and cylinder wall on radius of gyration of star block copolymer also presented clearly. The parameters which affect the density of star block copolymer have been investigated. Keywords: star shaped polymer, star block copolymer, Monte Carlo Simulation	en_US
dc.language.iso	en	en_US
dc.subject	Materials Science	en_US
dc.title	MONTE CARLO SIMULATION STUDY OF MODEL STAR BLOCK COPOLYMER CONFINED IN A CYLINDRICAL PORE	en_US
dc.type	Thesis	en_US