A Coarse-Grained Molecular Dynamics Study of Complex Coacervation in Double Networks Hydrogels

Elnanda Dzulfikar, Muhammad Akbar (2025) A Coarse-Grained Molecular Dynamics Study of Complex Coacervation in Double Networks Hydrogels. Master's Thesis / Essay, Physics.

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Abstract

Composed of two interpenetrating polymer networks—a rigid, brittle first network and a soft, ductile second network—double-network (DN) hydrogels exhibit remarkable properties of tunable water content and high mechanical strength, making them promising candidates for biomedical applications. Polyelectrolytes (PE), as a component of the first network, facilitate the formation of DN hydrogels through coacervation, a salt-driven phase separation process, enabling the structuring of the interpenetrating network. While experiments have explored factors affecting mechanical properties, particularly the structure of the interpenetrating network, molecular-level visualization of coacervation remains limited. In this work, a molecular dynamics (MD) study is performed to elucidate molecular-level behavior, focusing on parameters such as the radius of gyration (Rg), radial distribution functions (RDF), and mean squared displacement (MSD). Using OVITO and Visual Molecular Dynamics (VMD), we assess the degree of coacervation of polyelectrolytes (PE). The results reveal a trend: shorter PE chains tend to collapse and crumple, while longer PE chains aggregate in a twisted manner along their length. Additionally, longer PE chains exhibit stronger electrostatic interactions, which restrict their movement during the coacervation process. These findings contribute to a deeper understanding and better visualization of the mechanisms driving the formation and mechanical properties of DN hydrogels.

Item Type:	Thesis (Master's Thesis / Essay)
Supervisor name:	Giuntoli, A. and Onck, P.R.
Degree programme:	Physics
Thesis type:	Master's Thesis / Essay
Language:	English
Date Deposited:	27 Feb 2025 12:45
Last Modified:	27 Feb 2025 12:45
URI:	https://fse.studenttheses.ub.rug.nl/id/eprint/34792

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