DISIPATIVNÍ ČÁSTICOVÁ DYNAMIKA SAMOORGANIZACE DIBLOKOVÝCH KOPOLYMERŮ

Mgr. Zbyšek POSEL

Doctoral thesis

SELF-ASSEMBLY IN DIBLOCK COPOLYMER SYSTEMS: INSIGHT FROM DISSIPATIVE PARTICLE DYNAMICS

Abstract:

The general goals of the thesis is application of mesoscale modeling on the rich phase behavior of the diblock copolymer-homopolymers systems and systems of diblock copolymers with embedded nanoparticles. At first, the thesis deals with conformational and dynamic behavior of coarse-grained polymer models. Three homopolymer models are investigated and the results are compared with predictions given by the Rouse theory which is considered as a standard theory for unentangled polymer melts. Then technical aspects of simulations of lamellar morphology are investigated. The incommensurability of simulation box size and lamellar morphology is demonstrated on determination of the lamellar spacing for generally oriented lamellar planes. The thesis then focuses on microphase behavior of lamellae forming diblock copolymer-homopolymers systems. The phase behavior, i.e., the phase boundaries between the disordered and lamellar regions and between the disordered and two phase regions, were predicted for the real diblock copolymer-homopolymers melt of poly(ethylethylene) and poly(dimethylsiloxane) homopolymers and corresponding poly(ethylethylene)-poly(dimethylsiloxane) diblock copolymer. Finally, the thesis focuses on the systems based on poly(styrene-b-2-vinylpyridine) (PS-PVP) diblock copolymers in which the gold nanoparticles, grafted with a mixture of PS/PVP homoligands, are dispersed. The effect of nanoparticle's volume fraction and decoration, and of the diblock copolymer architecture on morphology of nanocomposites is presented in phase diagrams. The predicted behavior of the nanocomposites is in agreement with experimental evidence on the same or similar related systems.

Abstract:

The general goals of the thesis is application of mesoscale modeling on the rich phase behavior of the diblock copolymer-homopolymers systems and systems of diblock copolymers with embedded nanoparticles. At first, the thesis deals with conformational and dynamic behavior of coarse-grained polymer models. Three homopolymer models are investigated and the results are compared with predictions given by the Rouse theory which is considered as a standard theory for unentangled polymer melts. Then technical aspects of simulations of lamellar morphology are investigated. The incommensurability of simulation box size and lamellar morphology is demonstrated on determination of the lamellar spacing for generally oriented lamellar planes. The thesis then focuses on microphase behavior of lamellae forming diblock copolymer-homopolymers systems. The phase behavior, i.e., the phase boundaries between the disordered and lamellar regions and between the disordered and two phase regions, were predicted for the real diblock copolymer-homopolymers melt of poly(ethylethylene) and poly(dimethylsiloxane) homopolymers and corresponding poly(ethylethylene)-poly(dimethylsiloxane) diblock copolymer. Finally, the thesis focuses on the systems based on poly(styrene-b-2-vinylpyridine) (PS-PVP) diblock copolymers in which the gold nanoparticles, grafted with a mixture of PS/PVP homoligands, are dispersed. The effect of nanoparticle's volume fraction and decoration, and of the diblock copolymer architecture on morphology of nanocomposites is presented in phase diagrams. The predicted behavior of the nanocomposites is in agreement with experimental evidence on the same or similar related systems.

Keywords

Mesoscale Modeling, Diblock Copolymer, Self-Assembly, Polymer Nanocomposite, Dissipative Particle Dynamics

Language used: English

Date on which the thesis was submitted / produced: 19. 12. 2012

Accessible from:: 31. 12. 2999

Thesis defence

• Date of defence: 16. 5. 2013
• Supervisor: doc. Ing. Martin Lísal, DSc.

JAN EVANGELISTA PURKYNĚ UNIVERSITY IN ÚSTÍ NAD LABEM

Faculty of Science

Doctoral programme / field:
Physics / Computer Methods in Science and Technology