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Title: A molecular dynamics simulation study to investigate poly(vinyl acetate)-poly(dimethyl siloxane) based easy-clean coating: An insight into the surface behavior and substrate interaction
Authors: Sethi S.K.
Soni L.
Shankar U.
Chauhan R.P.
Manik, Gaurav
Published in: Journal of Molecular Structure
Abstract: Easy-clean coatings have received overwhelming interest in outdoor and indoor surface applications nowadays. Poly (dimethylsiloxane) (PDMS), though a popular hydrophobic material, exhibits poor substrate adhesion which limits its use for aforementioned coating applications. To counter this drawback, blends of PDMS with poly (vinylacetate) (PVAc) of different commercially available hydrolysis grades (0%, 86%, and 100%) have been proposed. Coatings made from such blends shall be sufficiently hydrophobic on one side to exhibit easy-cleaning nature, and on another side, demonstrate sufficient adherence with substrate for durability. Molecular dynamics (MD) simulations have been employed to model such blends to understand their surface behavior, substrate adhesion and to evaluate bulk properties. In this work, blends of PDMS and PVAc with the latter present in varying weight fractions and hydrolysis content have been both simulated and experimentally formulated. Properties like substrate interaction energy (IE), surface energy, transparency, water/oil contact angles (WCA/OCA), solubility parameter and thermal stability (T /T ) have been investigated. Simulation estimates of surface energy, water/oil contact angles and refractive indices compared well with previously reported results and those of water contact angle and transparency are in proximity to experimental outcomes of this work. The improved surface behavior (WCA∼ 97 ± 1°/OCA∼ 41.6 ± 2°), substrate adhesion (−0.725 mN/m against Al substrate), thermal stability (T ∼322 °C/T ∼500 °C) and transparency (>89%) estimates enable us to screen and propose a 20 wt% PVAc (0% hyd.) in PDMS as a potential easy-clean coating material. 
Citation: Journal of Molecular Structure(2020), 1202
Issue Date: 2020
Publisher: Elsevier B.V.
Keywords: Contact angle
Easy-clean coating
Hydrolyzed poly (vinyl acetate)
Molecular simulation
Poly (dimethyl siloxane)
Substrate adhesion
Contact angle
Interfacial energy
Refractive index
Thermodynamic stability
Hydrophobic Material
Molecular dynamics simulations
Molecular simulations
Polydimethylsiloxane PD
ISSN: 222860
Author Scopus IDs: 57198345541
Author Affiliations: Sethi, S.K., Dept. of Polymer and Process Engineering, IIT Roorkee Saharanpur Campus, Saharanpur, UP, India
Soni, L., Dept. of Polymer and Process Engineering, IIT Roorkee Saharanpur Campus, Saharanpur, UP, India
Shankar, U., Dept. of Polymer and Proces
Funding Details: .Ministry of Human Resource Development, MHRD.The first author is thankful to the Ministry of Human Resource Development (MHRD), New Delhi, India for the financial support in the form of Senior Research Fellowship. Appendix A
Corresponding Author: Manik, G.; Dept. of Polymer and Process Engineering, India; email:
Appears in Collections:Journal Publications [PE]

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