A coarse-grained Molecular Dynamics study of Polyelectrolyte Grafted Nano Particle and Linear Polyelectrolyte solutions.

Arends, Wouter (2024) A coarse-grained Molecular Dynamics study of Polyelectrolyte Grafted Nano Particle and Linear Polyelectrolyte solutions. Master's Thesis / Essay, Chemistry.

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Abstract

Coarse-grained molecular dynamics simulations show the shape control of polyelectrolyte grafted nanoparticles, PE-GNPs, by adding oppositely charged linear polyelectrolyte, LPE. An ultra-soft interaction potential was found for PE-GNPs, hypothesizing exotic phase behavior. Computational limitations restricted systematic simulations of multiple PE-GNP and LPEs. This work builds on the current understanding of a single PE-GNP, investigating the concentration effects introduced by multiple PE-GNP. The combined effects of LPE replacing counterions and multiple PE-GNPs in solution are reported in this thesis. The degree of neutralization and LPE length are studied in dilute and overlap concentrations. In the dilute regime, adding LPE leads to a collapse of the PE-GNP, which agrees with the literature. Reaching high neutralization, meaning many LPE and few counterions, dimerization occurs for dilute systems. At high neutralization and above the overlap concentration, all PE-GNP aggregate. The effect of dimerization and complete aggregation completely shifts the behavior of the PE-GNP. It changes from overlap behavior that homogeneously maximizes space occupation to a system that minimizes surface area and undergoes liquid-liquid phase separation. The former has polyelectrolyte arms of the PE-GNP contracting to accommodate one another, and the latter has interpenetrating arms at a concentration below the semidilute regime. These findings are relevant for post-synthesis modifications

Item Type:	Thesis (Master's Thesis / Essay)
Supervisor name:	Maniar, D. and Giuntoli, A.
Degree programme:	Chemistry
Thesis type:	Master's Thesis / Essay
Language:	English
Date Deposited:	05 Jul 2024 12:57
Last Modified:	05 Jul 2024 12:57
URI:	https://fse.studenttheses.ub.rug.nl/id/eprint/32815

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