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以耗散粒子動力學模擬高分子在剪切流動下對形態變化之影響
Thesis

以耗散粒子動力學模擬高分子在剪切流動下對形態變化之影響

李浩旻
Masters, National Tsing Hua University
2010

Abstract

耗散粒子動力學高分子剪切流場SLLOD演算法形態變化 Dissipative Particle DynamicsPolymerShear flowsSLLOD algorithmMorphology changes
In the past, Dissipative Particle Dynamics (DPD) has successfully simulated the changes in phase and morphology of polymers. However, the topic of polymer under shear flow has not been studied much up until this point because of the fact that the application of DPD simulation under shear flow has not garnered much attention thus far. Sllod algorithm is used very commonly in the traditional Molecular Dynamics Simulations (MD) to represent shear and elongation flows. Therefore, the objective of this research is to understand the phase change of polymer under shear flow using DPD. And most importantly, compare the differences between the two under equilibrium condition.In this research, the viscosity and alignment of diblock copolymer are determined under different shear rates. The results are that the viscosity decreases with increasing shear rates and the polymer chains tend to align to a certain direction. For changes in morphology, it is found that shear flow can induce horizontal stratification and maintain equilibrium structure of polymer. Therefore, the application of shear flow can induce the morphology of polymer into a certain alignment which can lead to a wider application of polymer.

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