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Intermolecular momentum transfer in poly(perfluorosulfonic acid) membrane hydrated by aqueous solution of methanol: A molecular dynamics simulation study
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10.1063/1.3271829
/content/aip/journal/jcp/131/22/10.1063/1.3271829
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/22/10.1063/1.3271829

Figures

Image of FIG. 1.
FIG. 1.

Molecular description and site names of the simulated system: (a) the PFSA oligomer, (b) the hydronium cation, (c) the water molecule, and (d) the methanol molecule.

Image of FIG. 2.
FIG. 2.

Snapshot for the simulated system. The PFSA oligomers are represented as licorice models and are color coded as red, yellow, green, and brown for O, S, F, and C, respectively. The hydronium cations (methanol molecules) are represented as space pack models in blue (cyan). The water molecules are also represented as space pack models and are color coded in red and white for O and H, respectively. The molecules which span between two periodic simulation cells are adjusted to be shown contiguously by applying the periodic boundary conditions. The simulation is run in the ensemble at 300 K and 1.0 atm with step time of 1.0 fs.

Image of FIG. 3.
FIG. 3.

Center of mass radial distribution functions.

Image of FIG. 4.
FIG. 4.

Decomposition of the center of mass radial distribution functions into two peaks.

Image of FIG. 5.
FIG. 5.

Center of mass VACFs, the open circles are fitted data points based on Eq. (4).

Image of FIG. 6.
FIG. 6.

Frequency spectra of the mass center VACFs.

Image of FIG. 7.
FIG. 7.

(a) Center of mass VCCFs between moieties in the first coordination shell. All the VCCFs are multiplied by 4 except for those VCCFs between any of the moieties and a neighboring molecule. (b) Normalized VCCFs by division of the mole fraction of the ligand.

Image of FIG. 8.
FIG. 8.

Longitudinal and transversal contribution of the center of mass VCCFs in the first coordination shells.

Tables

Generic image for table
Table I.

Force field parameters for water molecules, hydronium cations, and methanol molecules.

Generic image for table
Table II.

First peak positions , valley positions , and first coordination numbers for the center of mass radial distribution functions, if a clear first valley does not exist, an approximate value is applied (unit: Å).

Generic image for table
Table III.

Characteristic parameters of the VCCFs, is the first coordination number, and are the height and position of the peaks, is the time that diminishes, and is the area under before it diminishes.

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/content/aip/journal/jcp/131/22/10.1063/1.3271829
2009-12-10
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Intermolecular momentum transfer in poly(perfluorosulfonic acid) membrane hydrated by aqueous solution of methanol: A molecular dynamics simulation study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/22/10.1063/1.3271829
10.1063/1.3271829
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