Effect of substrate on the responsive behaviour of functionalised surfaces: insights from molecular simulation

Ley, K, Shaw, L, Yiapanis, G, MacLaughlin, S and Yarovsky, I 2016, 'Effect of substrate on the responsive behaviour of functionalised surfaces: insights from molecular simulation', Molecular Simulation, vol. 42, no. 42557, pp. 563-572.


Document type: Journal Article
Collection: Journal Articles

Title Effect of substrate on the responsive behaviour of functionalised surfaces: insights from molecular simulation
Author(s) Ley, K
Shaw, L
Yiapanis, G
MacLaughlin, S
Yarovsky, I
Year 2016
Journal name Molecular Simulation
Volume number 42
Issue number 42557
Start page 563
End page 572
Total pages 10
Publisher Taylor and Francis
Abstract Responsive surfaces have been suggested to enhance longevity and antifouling performance of materials in many applications from industrial coatings to tissue engineering and drug delivery. We present a molecular dynamics study investigating de-swelling and swelling of some of the most commonly used responsive materials - PEG-functionalised silica and polymer surfaces - as a function of hydration and temperature. We show that PEG chains grafted onto the hard silica substrates exhibit a dehydration-induced collapse that is far more pronounced compared to chains grafted onto the soft polyester surface. The difference between the hard and soft substrates is particularly notable at low coverage densities where the chains are sufficiently separated from one another. We also show that inter-molecular hydrogen bonding responsible for the conformational state of the tethered chains in water can be temperature controlled. It can be suggested that the hard substrates with the intermediate-to-high coverage densities of low molecular weight hydrophilic grafts may be more appropriate for anti-fouling applications due to their ability to trap greater amount of water molecules. Soft substrates may be detrimental for the efficient response of the functionalised surfaces to changes in hydration and enhancement of the surface hardness must be considered when designing responsive surfaces for solution-based applications, such as antimicrobial coatings for industry and biomedicine.
Subject Functional Materials
DOI - identifier 10.1080/08927022.2015.1083100
Copyright notice © 2015 Taylor and Francis
ISSN 0892-7022
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Citation counts: TR Web of Science Citation Count  Cited 3 times in Thomson Reuters Web of Science Article | Citations
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