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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/14790
Title: Molecular dynamics simulations of polyvinyl acetate-perfluorooctane based anti-stain coatings
Authors: Kumar N.
Manik, Gaurav
Published in: Polymer
Abstract: Polyvinyl acetate (PVAc)-Perfluorooctane (PFO) systems are proposed as potential future anti-stain and easy-to-clean coating materials. Such coatings possess film forming (due to the PVAc content) and anti-stain property (due to the presence of PFO) could find potential applications as useful coatings for residential and industrial use. In this work, we present a simulation strategy to generate equilibrated structures of the proposed coatings of different PFO content in PVAc. Important coatings properties, such as surface free energy, energy of interaction with a metal substrate or substrate wetting, contact angles of oil and water, are estimated from simulations and compared with the properties of equivalent systems in bulk state. The density, solubility parameter, surface energy of the simulated systems and water and oil contact angles, compare very well with the available literature estimates. It is observed that with increasing PFO content, the surface energy of the simulated coating surfaces significantly reduces due to the surface aggregation of fluorine based entities, and this reflects directly in a visible and desirable increase in contact angles of oil and water. In contrast to this, it is observed that the interaction energy of the structures against a simulated aluminum substrate undesirably decreases with increasing PFO content, and hence, works oppositely to the surface energy variation. Further, the interaction energy changes significantly beyond the 45.8 wt% PFO content. These results help us to screen and propose a potential useful coating formulation of ∼35.2 wt% PFO in PVAc, well optimized for strong oleophobicity and hydrophobicity. © 2016 Elsevier Ltd
Citation: Polymer (2016), 100(): 194-205
URI: https://doi.org/10.1016/j.polymer.2016.08.019
http://repository.iitr.ac.in/handle/123456789/14790
Issue Date: 2016
Publisher: Elsevier Ltd
Keywords: Interaction energy
Molecular dynamics
Oleophobic coating
Perfluorooctane
Perfluoropolymers
Surface aggregation
Surface free energy
ISSN: 323861
Author Scopus IDs: 57190818320
56595314900
Author Affiliations: Kumar, N., Department of Polymer and Process Engineering, Indian Institute of Technology Roorkee, Saharanpur Campus, Saharanpur, 247001, India
Manik, G., Department of Polymer and Process Engineering, Indian Institute of Technology Roorkee, Saharanpur Campus, Saharanpur, 247001, India
Funding Details: The second author would like to sincerely acknowledge the grant (Grant Code: FIG-400136-DPT/13-14 ) provided by Indian Institute of Technology Roorkee , through its MHRD FIG initiative, for funding the work presented in this paper. The author gratefully acknowledges the financial support provided.
Corresponding Author: Manik, G.; Department of Polymer and Process Engineering, Indian Institute of Technology Roorkee, Saharanpur CampusIndia; email: gauravmanik3m@gmail.com
Appears in Collections:Journal Publications [PE]

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