Statistical mechanical model for diffusion of simple penetrants in polymers. II. Applications—nonvinyl polymers

Pace, Ronald; Datyner, A.

doi:10.1002/pol.1979.180170310

Cited by 83 publications

(39 citation statements)

References 24 publications

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“…This theory was extended to include the diffusion coefficient D. One supposes that D increases with the frequency of the cooperative main-chain motions (Pace and Datyner, 1979a). The following expressions are then obtained:…”

Section: Gas-polymer Matrix Modelmentioning

confidence: 99%

“…Moreover, the molecule anisotropy (spherical or elongated molecule) has a noticeable effect too (Stannett, 1968). Let us remind that the activation energy of diffusion represents the energy necessary for the separation of the polymer chains by cooperative motions of sufficient amplitude to allow the penetrant to undergo its diffusional jump (Pace and Datyner, 1979a, 1979b, 1979c. It is then clear that for big molecules, requiring larger holes to diffuse, the activation energy as well as the pre-exponential term D 0 will be higher.…”

Section: Diffusion Coefficientmentioning

confidence: 99%

“…More recently, Pace and Datyner (1979a, 1979b, 1979c, 1980 proposed a diffusion theory, which incorporated both DiBenedetto and Paul's model and Brandt's theory. They suggested that the transport process could be due to two separate mechanisms: diffusion along the chain direction and perpendicular jumps to the main-chain direction.…”

Section: Molecular Modelsmentioning

confidence: 99%

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Transport Properdines of Gases in Polymers: Bibliographic Review

Klopffer

Flaconnèche

2001

Oil & Gas Science and Technology - Rev. IFP

257

196

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Résumé -Transport de molécules gazeuses dans les polymères : revue bibliographique -Après quelques rappels concernant les lois classiques des phénomènes de transport, cet article, purement bibliographique, présente les différents modèles théoriques proposés pour décrire le mécanisme de transport d'espèces chimiques dans les polymères par diffusion moléculaire. Il s'appuiera ensuite sur de nombreuses études menées antérieurement, pour montrer que la perméabilité des gaz (ou vapeurs organiques) dépend fortement de la structure du polymère (cristallinité, histoire thermomécanique), de la taille et de la nature du pénétrant ainsi que des conditions de température et de pression.Mots-clés : polymère, gaz, perméabilité, diffusion, solubilité. Abstract -Transport Properties of Gases in

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Section: Gas-polymer Matrix Modelmentioning

confidence: 99%

Section: Diffusion Coefficientmentioning

confidence: 99%

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Transport Properdines of Gases in Polymers: Bibliographic Review

Klopffer

Flaconnèche

2001

Oil & Gas Science and Technology - Rev. IFP

257

196

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“…Several techniques like gravimetry [1][2][3][4], permeation cell [5,6] and NMR [7] have been adopted to measure solubility and diffusion coefficients. From a theoretical point of view, these two quantities are usually described and calculated through the concept of free volume [8][9][10], the dual-mode transport model [11][12][13][14], and molecular theories [15][16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Gas Permeation in Semicrystalline Polyethylene as Studied by Molecular Simulation and Elastic Model

Memari

Lachet

Rousseau

2013

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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> Development of Reactive Barrier Polymers against Corrosion for the Oil and Gas Industry: From Formulation to Qualification through the Development of Predictive Multiphysics ModelingDéveloppement de matériaux barrières réactifs contre la corrosion pour l'industrie pétrolière : de la formulation à la qualification industrielle en passant par le développement de modèles multiphysiques prédictifs Résumé -Perméation de gaz dans le polyéthylène semi-cristallin par simulation moléculaire et modèle élastique -Dans ce travail, nous utilisons la simulation moléculaire pour étudier la perméa-tion de deux gaz (CH 4 et CO 2 ) dans le polyéthylène. Ces simulations sont conduites à des températures inférieures à la température de fusion du polymère. Bien que dans de telles conditions, le polyéthylène soit à l'état semi-cristallin, des boîtes de simulation contenant exclusivement du polymère amorphe sont utilisées. Dans de précédents travaux [Memari P., Lachet V., Rousseau B. (2010) Polymer 51, 4978], nous avons montré que les effets de la morphologie complexe des matériaux semi-cristallins pouvaient être pris en compte de manière implicite par une contrainte ad-hoc exercée sur la phase amorphe. Dans le présent travail, nous montrons que cette approche peut être mise en oeuvre non seulement pour le calcul de propriétés d'équilibre mais également pour le calcul de propriétés de transport comme les coefficients de diffusion. De plus, en utilisant le modèle élastique de Michaels et Hausslein [Michaels A.S., Hausslein R.W. (1965) J. Polymer Sci. : Part C 10, 61], cette contrainte ad-hoc peut être reliée à la fraction de chaînes qui contribuent au terme d'énergie élastique dans le matériau. Nous constatons que les propriétés de transport dans les régions amorphes sont fortement influencées par cette fraction de chaînes. Abstract

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“…They predict that the activation energy of diffusion increases with increasing cohesive energy density of the polymer (CED p ) and size of the penetrant 21) According to the statistical mechanical model of Pace and Datyner [36][37][38][39][40] , the activation energy was interpreted in terms of the physical characteristics of the polymer 21,36,41) :…”

Section: Discussionmentioning

confidence: 99%

Fickian diffusion of erucamide (13-cis-docosenamide) in poly(laurolactam) (Nylon 12) (PA-12)

Quijada‐Garrido

Velasco-Ruiz

Barrales‐Rienda³

2000

Macromol. Chem. Phys.

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Diffusion of erucamide (13‐cis‐docosenamide) [H3C— (—CH2—)11—HC=CH—(—CH2—)7—CO— NH2] (eru) in poly(laurolactam) (Nylon 12) (PA‐12) has been studied in a temperature range from 343 to 353 K. In previous investigations on the diffusion of eru in isotactic poly(propylene) (i‐PP) it was found that the diffusion took place by a non‐Fickian mechanism. This feature was explained by taking into account the microstructure of i‐PP films and the incompatibility of eru and i‐PP. The same experimental method to determine the concentration profiles was previously employed in this system. The experimental profiles have been compared with theoretical curves based on solutions of Fick's diffusion equation for the best fitting, with the appropriate boundary conditions. The measured concentration profiles show a good agreement with the Fickian law. Values of the diffusion coefficient D in the range from 10–10 to 10–11 cm2·s–1 have been obtained. The activation energy for diffusion (Ed) has been calculated from the D values in the temperature range investigated assuming an Arrhenius‐type behaviour. The activation energy has been calculated as Ed = 156 kJ·mol–1. The values of diffusion coefficients and activation energy are in the range found for some other additives. By using Fujita's equation a good correlation between diffusion coefficient and free volume fraction estimated by means of the Williams‐Landel‐Ferry equation have been found.

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Statistical mechanical model for diffusion of simple penetrants in polymers. II. Applications—nonvinyl polymers

Cited by 83 publications

References 24 publications

Transport Properdines of Gases in Polymers: Bibliographic Review

Transport Properdines of Gases in Polymers: Bibliographic Review

Gas Permeation in Semicrystalline Polyethylene as Studied by Molecular Simulation and Elastic Model

Fickian diffusion of erucamide (13-cis-docosenamide) in poly(laurolactam) (Nylon 12) (PA-12)

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