Skip to main content
padlock icon - secure page this page is secure

Molecular dynamics simulations to compute diffusion coefficients of gases into polydimethylsiloxane and poly{(1,5‐ naphthalene)‐co‐[1,4‐durene‐2,2′‐bis(3,4‐dicarboxyl phenyl)hexafluoropropane diimide]}

The full text article is not available for purchase.

The publisher only permits individual articles to be downloaded by subscribers.

Diffusion coefficients of N2, O2, CO2 and CH4 at 298 K in polydimethylsiloxane (PDMS) and poly{[(1,5‐naphthalene)‐co‐[1,4‐durene‐2,2′‐bis(3,4‐dicarboxyl phenyl)hexafluoropropane diimide]} (6FDA‐1,5‐NDA) polymers have been estimated using molecular dynamics (MD) simulations. Estimated diffusion coefficients in PDMS decrease systematically with increasing size of the penetrant gas molecules following the experimental observations. For 6FDA‐1,5‐NDA polymer, diffusion coefficients decrease in the same order of magnitude, but differ in their sequential order, due to varying side group interactions of the polymer with the gaseous molecules. Cohesive energy density, solubility parameter and free volume of the polymers were determined using MD simulations. Reliability and accuracy of the simulations have been tested typically with the computed values of the diffusion coefficient of O2 in PDMS polymer, which compare well with the literature data. X‐ray scattering profiles of 6FDA‐1,5‐NDA have been generated to understand the interrelationship between the morphology and diffusion coefficients. The radial distribution function was evaluated to find the contribution of atoms that are important in understanding the molecular interactions during gas diffusion in polymers. Copyright © 2007 Society of Chemical Industry
No References
No Citations
No Supplementary Data
No Article Media
No Metrics

Keywords: 6FDA‐1,5‐NDA; diffusion; molecular dynamics simulations; polysiloxane; silicone

Document Type: Research Article

Publication date: July 1, 2007

More about this publication?
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more