Molecular simulation of permeation of small penetrants through membranes. 2. Solubilities

Yoshinori Tamai, Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journalArticle

86 Citations (Scopus)

Abstract

The excess chemical potentials of methane, water, and ethanol in poly(dimethylsiloxane) (PDMS) and polyethylene (PE) were calculated by the Widom method. The excess chemical potentials of water and ethanol in aqueous ethanol solutions (0, 50, 100 wt%) were also calculated by the Shing-Gubbins method. The excluded volume map sampling (EVMS) method and the continuum configurational bias (CCB) method were used to increase the efficiency of sampling. In spite of the polarity and the internal degrees of freedom of the molecules, the excess chemical potentials could be calculated with a small statistical error. The solubilities of methane, water, and ethanol in the polymers were calculated from excess chemical potentials. Permeation rates calculated from diffusion coefficients and solubilities were in reasonable agreement with experimental data. The free volume cluster of each system was analyzed and was related to the permeation of small penetrants in the membranes.

Original languageEnglish
Pages (from-to)2544-2554
Number of pages11
JournalMacromolecules
Volume28
Issue number7
Publication statusPublished - 1995
Externally publishedYes

Fingerprint

Chemical potential
Permeation
Ethanol
Solubility
Membranes
Methane
Water
Sampling
Free volume
Polyethylene
Polydimethylsiloxane
Polyethylenes
Polymers
Molecules

ASJC Scopus subject areas

  • Materials Chemistry

Cite this

Molecular simulation of permeation of small penetrants through membranes. 2. Solubilities. / Tamai, Yoshinori; Tanaka, Hideki; Nakanishi, Koichiro.

In: Macromolecules, Vol. 28, No. 7, 1995, p. 2544-2554.

Research output: Contribution to journalArticle

Tamai, Yoshinori ; Tanaka, Hideki ; Nakanishi, Koichiro. / Molecular simulation of permeation of small penetrants through membranes. 2. Solubilities. In: Macromolecules. 1995 ; Vol. 28, No. 7. pp. 2544-2554.
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