Molecular dynamics simulations of polyvinyl acetate-perfluorooctane based anti-stain coatings

Kumar, Nityanshu; Manik, Gaurav

doi:10.1016/j.polymer.2016.08.019

Cited by 37 publications

(10 citation statements)

References 37 publications

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“…Because it is hard to produce chemically uniform and smooth surfaces of polymer membranes and films, it is difficult to experimentally analyze how certain microscopic surface structures influence the contact angle. In order to clarify this, studies using molecular dynamics (MD) simulations have been conducted in recent years. − Many previous studies have revealed the relation between the contact angle of droplets, composed of Lennard-Jones (LJ) particles − and water (including aqueous solutions), , and the interaction between uniform solid walls and the droplet. Several studies have also reported − the contact angle on polymer surfaces, which is a more realistic system than the uniform solid wall.…”

Section: Introductionmentioning

confidence: 99%

“…In order to clarify this, studies using molecular dynamics (MD) simulations have been conducted in recent years. − Many previous studies have revealed the relation between the contact angle of droplets, composed of Lennard-Jones (LJ) particles − and water (including aqueous solutions), , and the interaction between uniform solid walls and the droplet. Several studies have also reported − the contact angle on polymer surfaces, which is a more realistic system than the uniform solid wall. However, the number of studies of the contact angle on the polymer is smaller than that on the uniform solid surface.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Study on Wettability of Poly(vinylidene fluoride) Crystalline and Amorphous Surfaces

2018

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The present study investigates the effect of microscopic structure on the wettability of poly(vinylidene fluoride) (PVDF) surfaces using all-atom molecular dynamics simulations of water droplets brought into contact with both crystal and amorphous PVDF surfaces. For each case, computations were performed using five different droplet diameters, and the corresponding water droplet contact angles θ were obtained. Using the fact that the cosine of these contact angles for both surfaces are inversely proportional to the radius of the droplet contact surface ( r( Z)), the contact angle θ of the macroscopic water droplet was obtained by extrapolating cos θ to 1/ r( Z) = 0. The estimated values of θ on the crystal and amorphous surfaces were 96° and 86°, respectively, showing that the amorphous surface is less hydrophobic than the crystal surface. The contact angle of the crystalline/amorphous mixed surface was estimated using the Cassie equation to be 91°. This value agrees well with experimental measurement of the water contact angle on the PVDF film. Furthermore, the interaction energy, interface structure, and electrostatic potential were analyzed to clarify the reason for the lower hydrophobicity of the amorphous surface. This surface interacts more favorably with water than the crystal surface. Such an interaction reduces the excess free energy (interfacial tension) at the PVDF and water interface and makes the amorphous surface less hydrophobic. The amorphous interfacial region contains more water molecules than the crystal one, and water molecules are oriented toward the PVDF. This interface structure makes water strongly interact with the PVDF.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study on Wettability of Poly(vinylidene fluoride) Crystalline and Amorphous Surfaces

2018

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“…The MD simulation results are in good agreement with the results obtained from potentiodynamic polarization measurements and EIS, which is further confirm that the excellent anti-corrosion performance of MoS 2 /PVB is attributed to its high interfacial binding energy. In addition, the EitalicInteraction is larger than that of previous work, such as −500 kcal mol −1 of Polyvinyl acetate (PVAc)-Perfluorooctane (PFO) systems and −27.3 kcal mol −1 graphene-based polymer coatings [41,42], which reveals the MoS 2 /PVB and SnS/PVB composites coatings exhibit excellent corrosion protection performance than many nanosheets-polymer composites.…”

Section: Resultsmentioning

confidence: 91%

Effect of Nano-SnS and Nano-MoS2 on the Corrosion Protection Performance of the Polyvinylbutyral and Zinc-Rich Polyvinylbutyral Coatings

Wang

Tang

et al. 2019

Nanomaterials

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In this paper, four composite coatings of nano-SnS/polyvinylbutyral (PVB), nano-MoS2/PVB, nano-SnS-Zn/PVB, and nano-MoS2-Zn/PVB were prepared, and their anti-corrosion mechanism was analyzed by experimental and theoretical calculations. The results of the electrochemical experiments show that the effect of nano-MoS2 on the corrosion protection performance of PVB coating is better than that of nano-SnS in 3% NaCl solution, and that the addition of Zn further enhances this effect, which is consistent with the results of weight loss measurements. Furthermore, the observation of the corrosion matrix by the field emission scanning electron microscope (FESEM) further confirmed the above conclusion. At last, the molecular dynamics (MD) simulation were carried out to investigate the anti-corrosion mechanism of the nanofillers/PVB composites for the copper surface. The results show that both nano-SnS and nano-MoS2 are adsorbed strongly on the copper surface, and the binding energy of nano-MoS2 is larger than that of nano-SnS.

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“…The silane treatment is generally preferred over fluorine treatment considering the toxicity impact on the environment. Researchers employ poly(vinylidene fluoride) (PVDF) [55,56] , per(fluoro octane) (PFO) [57,58] , fluoroalkyl silane (FAS-17) [59][60][61] , and poly (tetrafluoroethylene) (PTFE) [62] etc., for fluoro treatment while making the desired surface SH. For silane treatment researchers use (tridecafluoro-1,1,2,2-tetrahydrooctyl)-1-trichlorosilane [63] , tetraethyl orthosilicate (TEOS) [64][65][66] and heptadecafluoro-1,1,2,2-tetrahydrodecyltriethoxysilane [67] .…”

Section: Treatment With Low Surface Energy Polymersmentioning

confidence: 99%

Recent Progress in Superhydrophobic Coatings Using Molecular Dynamics Simulations and Experimental Techniques

Sethi

2022

non-met. mater. sci.

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Superhydrophobic (SH) coatings are intended to resist a surface from corrosion and thereby increases the product life duration. It is also a promisingsolution to save cleaning costs and time by providing self-clean nature tothe surface. This review article provides the most recent updates in designing SH surfaces and their characterizations adopted both in experimentaland computational techniques. To gain a comprehensive perspective, theSH surfaces present in nature those are inspiring human beings to mimicsuch surfaces are introduced at the beginning of this article. Subsequently,different fabrication techniques undertaken recently to design artificial SHsurfaces are briefly discussed. Recent progress in computations employedin the development of SH surfaces is then discussed. Next, the limitationsin SH surfaces are addressed. Finally, perceptiveness of different strategiesand their limitations are presented in the concluding remarks and outlook.Overall, this mini review article brings together and highlights thesignificant advancements in fabrication of superhydrophobic surfaceswhich may surely help the early-stage researchers/scientists to plan theirwork accordingly.

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Molecular dynamics simulations of polyvinyl acetate-perfluorooctane based anti-stain coatings

Cited by 37 publications

References 37 publications

Molecular Dynamics Study on Wettability of Poly(vinylidene fluoride) Crystalline and Amorphous Surfaces

Molecular Dynamics Study on Wettability of Poly(vinylidene fluoride) Crystalline and Amorphous Surfaces

Effect of Nano-SnS and Nano-MoS2 on the Corrosion Protection Performance of the Polyvinylbutyral and Zinc-Rich Polyvinylbutyral Coatings

Recent Progress in Superhydrophobic Coatings Using Molecular Dynamics Simulations and Experimental Techniques

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