Molecular modeling of polydimethylsiloxane mixtures

Zoi A. Makrodimitri, Ioannis 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
Volume963
Edition2
DOIs
Publication statusPublished - 2007
Externally publishedYes
EventInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece
Duration: 25 Sep 200730 Sep 2007

Other

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

Fingerprint

alkanes
field theory (physics)
gases
perfluoroalkane
predictions
insertion
rare gases
solutes
solubility
diffusion coefficient
thermodynamic properties
molecular dynamics
deviation
temperature
polymers
molecules

Keywords

  • Diffusion
  • Molecular dynamics
  • Polymers
  • Solubility

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Makrodimitri, Z. A., & Economou, I. (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., Vol. 963, pp. 408-411) https://doi.org/10.1063/1.2836098

Molecular modeling of polydimethylsiloxane mixtures. / Makrodimitri, Zoi A.; Economou, Ioannis.

Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007). Vol. 963 2. ed. 2007. p. 408-411.

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

Makrodimitri, ZA & Economou, I 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 edn, vol. 963, pp. 408-411, International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007, Corfu, Greece, 25/9/07. https://doi.org/10.1063/1.2836098
Makrodimitri ZA, Economou I. 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. Vol. 963. 2007. p. 408-411 https://doi.org/10.1063/1.2836098
Makrodimitri, Zoi A. ; Economou, Ioannis. / Molecular modeling of polydimethylsiloxane mixtures. Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007). Vol. 963 2. ed. 2007. pp. 408-411
@inproceedings{e3d0243f82c848c6ac96ba53a8cf3309,
title = "Molecular modeling of polydimethylsiloxane mixtures",
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.",
keywords = "Diffusion, Molecular dynamics, Polymers, Solubility",
author = "Makrodimitri, {Zoi A.} and Ioannis Economou",
year = "2007",
doi = "10.1063/1.2836098",
language = "English",
isbn = "9780735404786",
volume = "963",
pages = "408--411",
booktitle = "Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)",
edition = "2",

}

TY - GEN

T1 - Molecular modeling of polydimethylsiloxane mixtures

AU - Makrodimitri, Zoi A.

AU - Economou, Ioannis

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

KW - Diffusion

KW - Molecular dynamics

KW - Polymers

KW - Solubility

UR - http://www.scopus.com/inward/record.url?scp=71449103311&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=71449103311&partnerID=8YFLogxK

U2 - 10.1063/1.2836098

DO - 10.1063/1.2836098

M3 - Conference contribution

SN - 9780735404786

VL - 963

SP - 408

EP - 411

BT - Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)

ER -