| Titre : |
Molecular dynamics study on permeability of gas molecules through amorphous PPX polymers |
| Type de document : |
texte imprimé |
| Auteurs : |
L. Bian, Auteur ; Y. Shu, Auteur ; J. Xu, Auteur ; L. Wang, Auteur |
| Année de publication : |
2013 |
| Article en page(s) : |
p. 24-33 |
| Note générale : |
Bibliogr. |
| Langues : |
Anglais (eng) |
| Catégories : |
Absorption
Adsorption
Diffusion (physique)
Dynamique moléculaire
Gaz
Perméabilité
Poly-para-Xylylène
Simulation, Méthode de
|
| Index. décimale : |
668.9 Polymères |
| Résumé : |
Amorphous poly-para-xylylene (PPX) polymers were constructed using molecular mechanics (MM) and NVT+NPT-annealing methods. They provide the cut-off free volumes to absorb and transfer gas molecules. The corresponding sorption and diffusion properties were determined via Grand Canonical Monte Carlo (GCMC), NVT-Molecular Dynamics (MD) and cluster analysis methods. The results showed that temperature and pressure influence the sorption properties of gases obviously, but not to the diffusion coefficients of gases. Analyzing on the mean square displacement (MSD) data, this work finds that gases walk randomly through amorphous PPX polymers. The relative cluster permeability approaches to the experimental data. |
| Note de contenu : |
- COMPUTATIONAL DETAILS : Construction of amorphous PPX polymers - Free volumes of amorphous PPX polymers - Sorption properties of gases in amorphous PPX polymers - Simulations on permeation properties of gases in PPX polymers
- RESULTS AND DISCUSSION : Walking paths of gases in amorphous PPX polymers - Diffusion coefficients (D0) of gases through amorphous PPX polymers - Permeability coefficients of gases in amorphous PPX polymers |
| DOI : |
10.3139/217.2610 |
| En ligne : |
https://drive.google.com/file/d/1_8Zuv38n_OeIYHxIwLF0h5kRG1MD8--h/view?usp=drive [...] |
| Format de la ressource électronique : |
Pdf |
| Permalink : |
https://e-campus.itech.fr/pmb/opac_css/index.php?lvl=notice_display&id=17761 |
in INTERNATIONAL POLYMER PROCESSING > Vol. XXVIII, N° 1 (03/2013) . - p. 24-33
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Molecular dynamics study on permeability of gas molecules through amorphous PPX polymers in INTERNATIONAL POLYMER PROCESSING, Vol. XXVIII, N° 1 (03/2013)
