Molecular modeling and atomistic simulation strategies to determine surface properties of perfluorinated homopolymers and their random copolymers

Prathab, B.; Aminabhavi, Tejraj M.; Parthasarathi, Ramakrishnan; Manikandan, P.; Subramanian, V.

doi:10.1016/j.polymer.2006.07.034

Cited by 56 publications

(42 citation statements)

References 43 publications

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“…COMPASS has proven to be suitable for simulating titanium oxides (Kornherr et al, 2004(Kornherr et al, , 2006Zhang et al, 2011a), surfactants (Ryjkina et al, 2002), and perfluorinated compounds (Prathab et al, 2006;Li et al, 2013). The agreement between our calculated PFOS structure and the DFT-calculated results (see Supplementary Data) indicated that the COMPASS force field is reliable for the description of PFOS.…”

Section: Methodssupporting

confidence: 67%

Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces

Zhang

Zhou

et al. 2015

Chemosphere

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Section: Methodssupporting

confidence: 67%

Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces

Zhang

Zhou

et al. 2015

Chemosphere

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“…In an early study, Tsibouklis et al reported that the surface energy of homopolymers of perfluoroalkyl methacrylates, obtained from measurements of contact angles, decreases with increasing length of the fluoroalkyl chain. Subsequently, Prathab et al used sequential molecular mechanics and molecular dynamics simulations of bulk amorphous and thin films of an homologous series of fluoroalkyl methacrylates and found a similar trend of decreasing surface energy with increasing length of the side chain. The results of this study can be compared with those of van de Grampel who reported experimental surface energies of statistical copolymers of fluoroalkyl methacrylates and MMA.…”

Section: Resultsmentioning

confidence: 93%

“…These results are consistent with the known tendency of fluorinated segments to preferentially segregate to the polymer–air interface. Both van de Grampel et al and Prathab et al reported self consistent field (SCF) calculations and molecular dynamics simulations of the phase structure of statistical copolymers of MMA with fluoromethacrylate monomers and were able to closely reproduce the experimental surface energies derived from the cohesive energy density calculated for the surface layer. Of relevance to this study, van de Grampel et al noted that the experimental surface energies decreased more rapidly than expected from the SCF calculations, and ascribed this to non‐random placement of monomer units along the polymer chain.…”

Section: Resultsmentioning

confidence: 98%

Control through monomer placement of surface properties and morphology of fluoromethacrylate copolymers

Chen

Blakey

Jack

et al. 2015

J. Polym. Sci., Part A: Polym. Chem.

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The arrangement of monomers and morphology of fluorinated copolymers of methyl methacrylate (MMA) were found to be important for controlling the surface energy of the materials when formed into thin films. Novel copolymers of MMA and 2,2,3,3,4,4, were prepared with different monomer placement, namely statistical and block arrangements of the monomer units. The surface energies decreased with increasing incorporation of F3MA, in a manner consistent with previous reports for similar copolymers; however, the surface energies of the block copolymers were consistently lower than the statistical copolymers. This was interpreted as arising from conformational restriction of presentation of the fluoromonomers to the surface in the statistical copolymers, and formation of phase-separated domains at the surface of the block copolymers. The morphology of the block copolymers was confirmed by small angle Xray scattering measurements, which allowed calculation of a solubility parameter for the fluorinated segments. The results have implications for the design of more environmentally acceptable materials with ultra-low surface energies. V C 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015, 53, 2633-2641 KEYWORDS: block copolymers; fluoropolymers; low surface energy; phase separation; reversible addition fragmentation chain transfer; small angle X-ray scattering INTRODUCTION The tendency for a liquid to spread and wet a surface of a polymeric substrate is determined by the balance of forces of adhesion between the liquid and the substrate, and the forces of cohesion driving the liquid into a form with a minimum surface energy, that is, a sphere. Spreading continues until the adhesion forces are matched by the combined surface forces. As we know, the forces of adhesion are determined by the magnitude of the noncovalent or van der Waal's interactions in the system. For a polar liquid such as water these are dominated by the presence of permanent dipoles, and so spreading of water is facilitated by the presence of functionalities with similar polarity within the substrate. Such polar substrates have high surface energies, as a result of the disruption of these strong forces at the material-air interface. On the contrary, it has been known for many years that the incorporation of fluorinated segments into polymers imparts low surface energy, and thus water tends to dewet extensively on planar fluorinated surfaces. These properties have led to many

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“…Many researchers indicated that the incorporation of only a small amount of exfoliated graphene resulted in considerable enhancement of electrical conductivity, mechanical and thermal properties of polymers [4,5].…”

Section: Introductionmentioning

confidence: 99%

Investigation of the interface between polyethylene and functionalized graphene: A computer simulation study

Nikkhah

Moghbeli

Hashemianzadeh

2015

Current Applied Physics

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Molecular modeling and atomistic simulation strategies to determine surface properties of perfluorinated homopolymers and their random copolymers

Cited by 56 publications

References 43 publications

Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces

Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces

Control through monomer placement of surface properties and morphology of fluoromethacrylate copolymers

Investigation of the interface between polyethylene and functionalized graphene: A computer simulation study

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