Self-Assembly and Ion-Conduction in PS-b-PEO: A computational study

Grünewald, Fabian (2018) Self-Assembly and Ion-Conduction in PS-b-PEO: A computational study. Master's Thesis / Essay, Chemistry.

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Abstract

This thesis describes an attempt to simulate and characterize the self-assembly of the block-copolymer system polyethylene oxide (PEO) and polystyrene (PS) in the presence of Lithium Bistriflimide (Li[TFSI]) salt. The self-assembly is modeled using molecular dynamics (MD) with the MARTINI force-field. The MARTINI force-field employs a coarse-grained but explicit description for all system components. As such it is one of the first attempts to simulate this self-assembly process without resorting to a mean-field type description of the system at any level. A second focus of this thesis is devoted to the advantages and limitations of using MARTINI or simulating polymer systems. In this context a new MARTINI model for PEO is presented

Item Type:	Thesis (Master's Thesis / Essay)
Supervisor name:	Marrink, S.J.
Degree programme:	Chemistry
Thesis type:	Master's Thesis / Essay
Language:	English
Date Deposited:	30 Jun 2018
Last Modified:	03 Jul 2018 14:18
URI:	https://fse.studenttheses.ub.rug.nl/id/eprint/17523

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