Molecular modeling of polydimethylsiloxane mixtures Conference Paper uri icon

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. 2007 American Institute of Physics.

name of conference

  • COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1

published proceedings

  • COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B

author list (cited authors)

  • Makrodimitri, Z. A., & Economou, I. G.

citation count

  • 0

complete list of authors

  • Makrodimitri, Zoi A||Economou, Ioannis G

publication date

  • December 2007

publisher

  • AIP  Publisher