Molecular modeling of polydimethylsiloxane mixtures

Zoi A. Makrodimitri, Ioannis G. Economou

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The thermodynamic properties and microscopic structure of PDMS are examined using Molecular Dynamics. A force field is developed that focuses on the accurate representation of polymer melt density over a wide temperature range at ambient pressure. The force field is also used for melt density prediction at high pressures. Model predictions and experimental data are in good agreement in all cases. Subsequently, the solubility of n-alkanes, n-perfluoroalkanes, noble and light gases in PDMS at various temperatures is calculated using the Widom test particle insertion technique. Accurate force fields are used for the solute molecules. Results agree very well with available experimental data, with the exception of CF4. MD runs at 300 K are further used for the calculation of diffusion coefficients of light gases and n-alkanes in PDMS. Calculations for the lighter gases are in good agreement with limited experimental data available from the literature while for the alkanes the deviation is higher.

Original languageEnglish
Title of host publicationComputation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
Pages408-411
Number of pages4
Edition2
DOIs
Publication statusPublished - 1 Dec 2007
EventInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece
Duration: 25 Sep 200730 Sep 2007

Publication series

NameAIP Conference Proceedings
Number2
Volume963
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
CountryGreece
CityCorfu
Period25/9/0730/9/07

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Keywords

  • Diffusion
  • Molecular dynamics
  • Polymers
  • Solubility

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Makrodimitri, Z. A., & Economou, I. G. (2007). Molecular modeling of polydimethylsiloxane mixtures. In Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) (2 ed., pp. 408-411). (AIP Conference Proceedings; Vol. 963, No. 2). https://doi.org/10.1063/1.2836098