Analysis of permeability; solubility and diffusivity of carbon dioxide; oxygen; and nitrogen in crystalline and liquid crystalline polymers

Kanehashi, Shinji; Kusakabe, Akira; Sato, Shuichi; Nagai, Kazukiyo

doi:10.1016/j.memsci.2010.08.035

Cited by 113 publications

(80 citation statements)

References 98 publications

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“…11). [61] This value agrees well with the simulated values of (3.2 ± 0.9) × 10 -7 cm 2 s -1 (uncharged PE) in this temperature range.…”

Section: Permeationsupporting

confidence: 90%

“…Hence, possible changes in the PE matrix due to the additional chain-chain interactions caused by these changes are not sufficiently large to affect the oxygen solubility coefficient. Although the simulated coefficients are in the same order of magnitude of some experimental studies [4,8,60,61] they are larger than the data obtained in other studies [9,12]. The simulations also yield decreasing S with increasing temperature, which is in agreement with experimental data that shows a decreasing trend in certain temperature intervals [8,9], but is not in agreement with some other experimental studies.…”

Section: Force Fieldcontrasting

confidence: 63%

“…It is evident from Figure 3 that including these atomic charges has a marginal effect on the PE density. Other studies are shown in grey and refers to: another simulation study ( ) [14], and experimental studies ( ) [4,5], ( ) [60], ( ) [61], ( ) [12] , ( ) [8], ( ) [9], ( ) [6], ( ) [13] and ( ) [62]. The experimental data are converted using equation 10 and the factors in Table 1 Solubility Figure 4 shows simulated and experimental solubility coefficients for oxygen and water in PE at 1 atm and temperatures from 278 K to 308 K. showing that the inclusion of atomic charges in the force field does not significantly affect the solubility coefficients.…”

Section: Force Fieldmentioning

confidence: 99%

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Molecular modelling of oxygen and water permeation in polyethylene

Börjesson

Erdtman

Ahlström

et al. 2013

Polymer

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Abstract:Monte Carlo and molecular dynamics simulations were performed to calculate solubility, S, and diffusion, D, coefficients of oxygen and water in polyethylene, and to obtain a molecular-level understanding of the diffusion mechanism. The permeation coefficient, P, was calculated from the product of S and D. The AMBER force field, which yields the correct polymer densities under the conditions studied, was used for the simulations, and it was observed that the results were not sensitive to the inclusion of atomic charges in the force field. The simulated S for oxygen and water are higher and lower than experimental data, respectively. The calculated diffusion coefficients are in good agreement with experimental data. Possible reasons for the discrepancy in the simulated and experimental solubilities, which results in discrepancies in the permeation coefficients, are discussed. The diffusion of both penetrants occurs mainly by large amplitude, infrequent jumps of the molecules through the polymer matrix.

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“…11). [61] This value agrees well with the simulated values of (3.2 ± 0.9) × 10 -7 cm 2 s -1 (uncharged PE) in this temperature range.…”

Section: Permeationsupporting

confidence: 90%

Section: Force Fieldcontrasting

confidence: 63%

Section: Force Fieldmentioning

confidence: 99%

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Molecular modelling of oxygen and water permeation in polyethylene

Börjesson

Erdtman

Ahlström

et al. 2013

Polymer

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“…They oscillated around 10 -13 m 2 ·s -1 for all sorption experiments. The same order of magnitude for D sorp values were also observed in other studies [38,39]. However, when successive sorption cycles were considered significant differences were noticeable.…”

Section: Diffusion Propertiessupporting

confidence: 85%

How high pressure CO2 impacts PLA film properties

Rocca-Smith¹,

Lagorce-Tachon²,

Iaconelli³

et al. 2017

Express Polym. Lett.

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Abstract. This work investigated the sorption and the diffusion properties of CO 2 under high pressure and the further modifications induced in Poly(lactic acid) (PLA) thin layers. Poly(ethylene terephtalate) (PET) was also considered for comparative purposes. Firstly, from thermodynamic equilibrium, the CO 2 sorption isotherm (two sorption-desorption cycles, up to 25 bar, at 25°C) gave strong evidence of a physisorption mechanism and of a hysteresis phenomenon. Infrared spectroscopy analysis confirmed that no chemical reaction occurred. Secondly, from the kinetics aspect, the CO 2 diffusion coefficient was found around 10 -13 m 2 ·s -1 and was slightly faster for sorption compared to desorption. Additionally, when CO 2 sorption occurred, the PLA structure and its functional properties were modified due to plasticization and swelling. CO 2 plasticization reduced the glass transition temperature of PLA and accelerated the physical ageing of the polymer. These results are therefore of significant importance in industrial processing and applications which involve close contact between CO 2 and PLA.

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“…Kanehashi et al [4] published recently a review using a very large number of literature data on the relationship between crystallinity degree and gas barrier properties of common semicrystalline and liquid crystalline polymers including PLA. They showed that in a large number of cases, correlation between crystallinity degree and gas permeability is poor.…”

Section: Introductionmentioning

confidence: 99%

Impact of crystallinity of poly(lactide) on helium and oxygen barrier properties

Guinault¹,

Sollogoub²,

Ducruet³

et al. 2012

European Polymer Journal

100

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is an open access repository that collects the work of Arts et Métiers ParisTech researchers and makes it freely available over the web where possible.This is an author-deposited version published in: http://sam.ensam.eu Handle ID: .http://hdl.handle.net/10985/10118 To cite this version :A GUINAULT, C SOLLOGOUB, Violette DUCRUET, Sandra DOMENEK -Impact of crystallinity of poly(lactide) on helium and oxygen barrier properties -European Polymer Journal -Vol. 48, p.779-788 -2012 Any correspondence concerning this service should be sent to the repository The helium and oxygen gas barrier properties of poly(lactide) were investigated as a function of stereochemistry and crystallinity degree. Poly(L-lactide) and poly(D,L-lactide) films were obtained by extrusion and thermally cold crystallized in either a 0 -or a-crystalline form with increasing crystallinity degree. Annealing of the films at low temperatures yielded to a 0 -crystals as well as the creation of a rigid amorphous fraction in the amorphous phase. Unexpectedly, the quantity of the rigid amorphous fraction was highest in poly(L-lactide) crystallized under a 0 -form. Unexpectedly, the gas permeability increased with increasing quantity of a 0 -crystals in poly(L-lactide) and remained constant with increasing quantity of a 0 -crystals in poly(D,L-lactide). A gain in gas barrier properties was obtained upon crystallization at higher temperatures yielding a-crystals. The analysis of the oxygen transport parameters, in particular the diffusion and the solubility coefficient showed that the diffusion was accelerated upon crystallization, while the solubility coefficient decreased in an expected manner which led to conclude that it remained constant in the amorphous phase. The acceleration of the diffusion seems to be correlated to the occurrence of the rigid amorphous fraction, which holds larger free volume. To conclude, for optimization of poly(lactide) gas barrier properties by focussing on the decrease of the diffusion coefficient it can be suggested to work with poly(D,L-lactide) and to aim a crystallization in a-form avoiding the formation of a rigid amorphous fraction.

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Analysis of permeability; solubility and diffusivity of carbon dioxide; oxygen; and nitrogen in crystalline and liquid crystalline polymers

Cited by 113 publications

References 98 publications

Molecular modelling of oxygen and water permeation in polyethylene

Molecular modelling of oxygen and water permeation in polyethylene

How high pressure CO2 impacts PLA film properties

Impact of crystallinity of poly(lactide) on helium and oxygen barrier properties

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