Modelling of the diffusion of carbon dioxide in polyimide matrices by computer simulation

E. Smit, E. Smit, M.H.V. Mulder, C.A. Smolders, C.A. Smolders, H. Karrenbeld, H. Karrebeld, J. van Eerden, J. van Eerden, D. Feil, D. Feil

Research output: Contribution to journalArticleAcademicpeer-review

58 Citations (Scopus)
50 Downloads (Pure)

Abstract

Computer aided molecular modelling is used to visualize the motion of CO2 gas molecules inside a polyimide polymer matrix. The polymers simulated are two 6FDA-bases polyimides, 6FDA-4PDA and 6FDA-44ODA. These polymers have also been synthesized in our laboratory, and thus the simulated properties could directly be compared with “real-world” data. The simulation experiments have been performed using the GROMOS1 package. The polymer boxes were created using the soft-core method, with short (11 segments) chains. This results in highly relaxed and totally amorphous polyimide matrices. The motion of randomly placed CO2 molecules in the boxes during molecular dynamics runs was followed, revealing three types of motion: jumping, continuous- and trapped motion. The calculated diffusivities are unrealistic, but possible shortcomings in our model are given.
Original languageUndefined
Pages (from-to)247-257
Number of pages11
JournalJournal of membrane science
Volume0
Issue number73
DOIs
Publication statusPublished - 1992

Keywords

  • METIS-106294
  • Theory
  • polymer matrix
  • gas and vapor permeation
  • Diffusion
  • Computer modelling
  • IR-73027

Cite this

Smit, E., Smit, E., Mulder, M. H. V., Smolders, C. A., Smolders, C. A., Karrenbeld, H., ... Feil, D. (1992). Modelling of the diffusion of carbon dioxide in polyimide matrices by computer simulation. Journal of membrane science, 0(73), 247-257. https://doi.org/10.1016/0376-7388(92)80133-5
Smit, E. ; Smit, E. ; Mulder, M.H.V. ; Smolders, C.A. ; Smolders, C.A. ; Karrenbeld, H. ; Karrebeld, H. ; van Eerden, J. ; van Eerden, J. ; Feil, D. ; Feil, D. / Modelling of the diffusion of carbon dioxide in polyimide matrices by computer simulation. In: Journal of membrane science. 1992 ; Vol. 0, No. 73. pp. 247-257.
@article{3873d24c7b204efe8bfb1b1fe0759c03,
title = "Modelling of the diffusion of carbon dioxide in polyimide matrices by computer simulation",
abstract = "Computer aided molecular modelling is used to visualize the motion of CO2 gas molecules inside a polyimide polymer matrix. The polymers simulated are two 6FDA-bases polyimides, 6FDA-4PDA and 6FDA-44ODA. These polymers have also been synthesized in our laboratory, and thus the simulated properties could directly be compared with “real-world” data. The simulation experiments have been performed using the GROMOS1 package. The polymer boxes were created using the soft-core method, with short (11 segments) chains. This results in highly relaxed and totally amorphous polyimide matrices. The motion of randomly placed CO2 molecules in the boxes during molecular dynamics runs was followed, revealing three types of motion: jumping, continuous- and trapped motion. The calculated diffusivities are unrealistic, but possible shortcomings in our model are given.",
keywords = "METIS-106294, Theory, polymer matrix, gas and vapor permeation, Diffusion, Computer modelling, IR-73027",
author = "E. Smit and E. Smit and M.H.V. Mulder and C.A. Smolders and C.A. Smolders and H. Karrenbeld and H. Karrebeld and {van Eerden}, J. and {van Eerden}, J. and D. Feil and D. Feil",
year = "1992",
doi = "10.1016/0376-7388(92)80133-5",
language = "Undefined",
volume = "0",
pages = "247--257",
journal = "Journal of membrane science",
issn = "0376-7388",
publisher = "Elsevier",
number = "73",

}

Smit, E, Smit, E, Mulder, MHV, Smolders, CA, Smolders, CA, Karrenbeld, H, Karrebeld, H, van Eerden, J, van Eerden, J, Feil, D & Feil, D 1992, 'Modelling of the diffusion of carbon dioxide in polyimide matrices by computer simulation', Journal of membrane science, vol. 0, no. 73, pp. 247-257. https://doi.org/10.1016/0376-7388(92)80133-5

Modelling of the diffusion of carbon dioxide in polyimide matrices by computer simulation. / Smit, E.; Smit, E.; Mulder, M.H.V.; Smolders, C.A.; Smolders, C.A.; Karrenbeld, H.; Karrebeld, H.; van Eerden, J.; van Eerden, J.; Feil, D.; Feil, D.

In: Journal of membrane science, Vol. 0, No. 73, 1992, p. 247-257.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Modelling of the diffusion of carbon dioxide in polyimide matrices by computer simulation

AU - Smit, E.

AU - Smit, E.

AU - Mulder, M.H.V.

AU - Smolders, C.A.

AU - Smolders, C.A.

AU - Karrenbeld, H.

AU - Karrebeld, H.

AU - van Eerden, J.

AU - van Eerden, J.

AU - Feil, D.

AU - Feil, D.

PY - 1992

Y1 - 1992

N2 - Computer aided molecular modelling is used to visualize the motion of CO2 gas molecules inside a polyimide polymer matrix. The polymers simulated are two 6FDA-bases polyimides, 6FDA-4PDA and 6FDA-44ODA. These polymers have also been synthesized in our laboratory, and thus the simulated properties could directly be compared with “real-world” data. The simulation experiments have been performed using the GROMOS1 package. The polymer boxes were created using the soft-core method, with short (11 segments) chains. This results in highly relaxed and totally amorphous polyimide matrices. The motion of randomly placed CO2 molecules in the boxes during molecular dynamics runs was followed, revealing three types of motion: jumping, continuous- and trapped motion. The calculated diffusivities are unrealistic, but possible shortcomings in our model are given.

AB - Computer aided molecular modelling is used to visualize the motion of CO2 gas molecules inside a polyimide polymer matrix. The polymers simulated are two 6FDA-bases polyimides, 6FDA-4PDA and 6FDA-44ODA. These polymers have also been synthesized in our laboratory, and thus the simulated properties could directly be compared with “real-world” data. The simulation experiments have been performed using the GROMOS1 package. The polymer boxes were created using the soft-core method, with short (11 segments) chains. This results in highly relaxed and totally amorphous polyimide matrices. The motion of randomly placed CO2 molecules in the boxes during molecular dynamics runs was followed, revealing three types of motion: jumping, continuous- and trapped motion. The calculated diffusivities are unrealistic, but possible shortcomings in our model are given.

KW - METIS-106294

KW - Theory

KW - polymer matrix

KW - gas and vapor permeation

KW - Diffusion

KW - Computer modelling

KW - IR-73027

U2 - 10.1016/0376-7388(92)80133-5

DO - 10.1016/0376-7388(92)80133-5

M3 - Article

VL - 0

SP - 247

EP - 257

JO - Journal of membrane science

JF - Journal of membrane science

SN - 0376-7388

IS - 73

ER -