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  • 09월 23일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제126회 대한화학회 학술발표회 및 총회 Efficient simulation approach for prediction of phase separation and shape evolution in polymer solution assembly

2020년 9월 18일 17시 39분 27초
PHYS3-2 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
화 15시 : 50분
Physical Chemistry - Recent Theoretical and Computer Simulation Studies of Macromolecules
저자 및
Su-mi Hur
Chonnam National University, Korea
The self-assembly in various polymeric systems is the core principle of many advanced nanotechnologies. Theoretical and numerical studies have provided valuable insights into understanding the underlying physical principles in the self-assembly of polymeric systems and powerful tools and guidelines for designing experiments. Especially, coarse-grained fields- or particle- base models have successfully predicted equilibrium morphologies of self-assembled structures and have assisted in finding feasible ways to control the shape, size, and arrangement direction of self-assembled structures. However, often complicated interactions, non-flat free surface, high sensitivity on various system parameters, a wide range of length and time scales related to self-assembled structures prevent the usages of existing theoretical/numerical models which only applicable in limited cases. In this presentation, I would like to present our efforts on overcoming the limitation of existing models and extending the scope of numerical approaches to describe experimentally observed microstructures, to predict new mesophases, to examine the suitability of different polymeric systems, as well as to provide the kinetic routes between various microphases in polymeric self-assembly. Here, we propose an efficient coarse-grained model that allows predicting the morphology of amphiphilic BCPs system over a wide range of chain architecture, concentrations, and solvent qualities. Model parameters are directed mapped to solvent quality and interfacial tensions of the systems through scaling analysis of single-chain size and molecular dynamic simulations.