Compatibility of polyvinyl alcohol and poly(methyl vinyl ether-co-maleic acid) blends estimated by molecular dynamics

Moolman, FS; Meunier, Marc; Labuschagne, Philip W; Truter, PA

doi:10.1016/j.polymer.2005.03.121

Cited by 30 publications

(35 citation statements)

References 10 publications

(11 reference statements)

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“…Alternatively, all‐atomistic (AA) molecular simulations allow intermolecular interactions to be examined in detail. They have been extensively employed for understanding miscibility of binary polymer blends . Generally, these AA simulations are often restricted to short chains and duration time because they are too time‐consuming.…”

Section: Introductionmentioning

confidence: 99%

Coarse‐grained molecular dynamics simulations of stereoregular poly(methyl methacrylate)/poly(vinyl chloride) blends

2014

J Polym Sci B Polym Phys

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The stereoregular poly(methyl methacrylate)/poly(vinyl chloride) blends with a wide formulation range are extensively simulated using the coarse‐grained (CG) molecular dynamics (MD) method. To improve the representability, the bonded CG potentials are re‐parameterized against the atomistic simulated melt systems whereas the nonbonded CG potentials are adopted as developed in our previous work. Based on the CG potentials, the MD simulations reproduce all the local distributions of pure systems and the miscibility of mixed systems. Moreover, the global conformational properties are also closer to the target ones than those obtained using the previous CG potentials. The changes in density and volume upon mixing are computed together with the energies of mixing. They are all negative over the entire composition range and indicate stronger intermolecular interactions between distinct components than those between identical components. In particular, it is found that upon mixing the changes in density are insensible to chain tacticity but the changes in volume and the energies of mixing do, which quantitatively confirms that both inter‐molecular interactions and free‐volumes mainly contribute to the observed phase behaviors. Such models and methods reported herein can be used to quickly optimize formulations of polymer blends. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015, 53, 203–212

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Section: Introductionmentioning

confidence: 99%

Coarse‐grained molecular dynamics simulations of stereoregular poly(methyl methacrylate)/poly(vinyl chloride) blends

2014

J Polym Sci B Polym Phys

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“…To this aim, the pressure‐volume‐temperature (pVT) behavior of the amorphous PVOH phase, above the melting point (490 K), has been analyzed, and the experimental data were retrieved from Zoller and Walsh . The experimental data are illustrated in Figure , together with the curves obtained by the Sanchez–Lacombe EoS, with the calculated parameters (reported in Table . It is noteworthy that a rather high value of the characteristic pressure p * has been obtained (see Table ), presumably due to a significant contribution of hydrogen bonding, here neglected for the sake of simplicity.…”

Section: Resultsmentioning

confidence: 88%

Modeling of oxygen permeation through filled polymeric layers for barrier coatings

Nyflött

Petkova-Olsson

Moons

et al. 2017

J of Applied Polymer Sci

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This paper presents an extended model for gas permeation through a filled polymer layer, and it is applied to the case of oxygen permeability through a poly(vinyl alcohol)/kaolin dispersion coating. The model is based on a description of polymer and penetrant properties in a thermodynamically consistent framework. The gradient in chemical potential is considered the driving force for the diffusion of the penetrating gas. The well‐established nonequilibrium lattice fluid (NELF) model for the polymer phase is extended in order to account for the additional features of the polymer/filler system, such as the concentration and aspect ratio of the inorganic filler, which enhance the penetrant tortuosity. The model predicts the behavior of penetrant permeability with respect to polymer crystallinity and filler fraction. The calculated results are compared to experimentally obtained data for oxygen permeability through a dispersion coating layer consisting of poly(vinyl alcohol) (PVOH) and two types of kaolin with different aspect ratios. A good agreement is found in terms of the effects of polymer crystallinity, filler concentration, and filler aspect ratio. The experimental results also indicate a complex interplay between the polymer and the filler as the permeability of two differently surface modified kaolin clays was determined, displaying slight deviations from model predictions. Significant differences were observed in the experimental results between the two fillers investigated, and the one characterized by the smaller aspect ratio affects to a minor extent the oxygen permeability, as illustrated by the model. Furthermore, the lower hydrolysis degree of PVOH gives a reduced barrier performance, as expected. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44834.

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“…Using FT-IR, 1 H-NMR and 13 C-NMR analysis we found that the configuration of IBVE-MA was simply alternating, but HBVE-MA is easy to cross-link and existed as a gel, because both vinyl ether double bonds and hydroxyl are reactive in the co-polymerization with MA. Using IBVE-MA to blend PVA, we found that the mechanical properties of blend film were improved obviously.…”

Section: Discussionmentioning

confidence: 94%

“…In addition, PVA has excellent gas barrier properties due to the small, dense and closely packed 'Monoclinic' crystallite. PVA also offers flexibility, transparency, toughness, as well as the lower cost than the other barrier polymer [12][13][14]. Therefore, PVA has been developed as a barrier film for food packaging applications.…”

Section: Introductionmentioning

confidence: 99%

Co-polymerization of Isobutyl/4-Hydroxybutyl Vinyl Ether and Maleic Anhydride

Wang

Tian

2010

Designed Monomers and Polymers

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A series of co-polymers of isobutyl vinyl ether (IBVE)/4-hydroxybutyl vinyl ether (HBVE) and maleic anhydride (MA) was synthesized and the structures were analysed using FT-IR, 1 H-NMR and 13 C-NMR. The results showed that the co-polymer of mono-functional vinyl ether (IBVE) and MA was completely alternating, but the co-polymer of dual-functional vinyl ether (HBVE) and MA was quite different, and this co-polymer usually exists as a gel. The influence of feed ratio of monomers, initiator concentration and reaction temperature on the co-polymerization was also studied. Novel complex materials (IBVE-MA/PVA) were obtained. The results showed that IBVE-MA could markedly improve flexibility of poly(vinyl alcohol) (PVA); the elongation of the PVA could improve to 300% after addition of 2% IBVE-MA from 30% of pure PVA.

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Compatibility of polyvinyl alcohol and poly(methyl vinyl ether-co-maleic acid) blends estimated by molecular dynamics

Cited by 30 publications

References 10 publications

Coarse‐grained molecular dynamics simulations of stereoregular poly(methyl methacrylate)/poly(vinyl chloride) blends

Coarse‐grained molecular dynamics simulations of stereoregular poly(methyl methacrylate)/poly(vinyl chloride) blends

Modeling of oxygen permeation through filled polymeric layers for barrier coatings

Co-polymerization of Isobutyl/4-Hydroxybutyl Vinyl Ether and Maleic Anhydride

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