Structure, Conformations, and Diffusion in PDMS/Silica Nanocomposites via Atomistic MD Simulations
Argyrios V. Karatrantos, Nigel Clarke, Lyazid Bouhala, Clement Mugemana, Martin Kröger
TL;DR
This study uses simulations to explore how PDMS chains behave near silica surfaces, showing how factors like charge and temperature affect structure and movement.
Contribution
The novel contribution is the atomistic MD investigation of PDMS conformations and diffusion in nanocomposites with ionic and neutral interactions.
Findings
Functionalized ionic PDMS chains show larger dimensions compared to neutral chains.
Chain charge density of 10% causes contraction in PDMS chains near silica surfaces.
Hydrogen bonding and chain length influence diffusion and subdiffusive behavior in PDMS.
Abstract
Poly(dimethylsiloxane) (PDMS)–silica nanocomposites have attracted increasing attention due to their outstanding inherent properties, such as mechanical strength, self-healing, and superhydrophobicity. In this work, we explore the structure, conformations, and diffusion of neutral (nonionic) and ionic PDMS melts confined between nanosilica surfaces, using atomistic molecular dynamics, to provide a nanoscale insight into the interface and interphase, which play a crucial role in the design of novel nanocomposites. We investigate the effect of hydrogen bonding and ionic interactions, together with temperature, chain charge density, electrostatic strength, and charge localization, on the structure and dynamics of the PDMS chains. The chain charge density altered the structure of PDMS chains near the ionic functionalized nanosilica surface. In particular, it is observed that functionalized…
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Taxonomy
TopicsMaterial Dynamics and Properties · Polymer Nanocomposites and Properties · Electrostatics and Colloid Interactions