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Specifics of solvation of sulfonated polyelectrolytes in water, dimethylmethylphosphonate, and their mixture: A molecular simulation study
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10.1063/1.2899327
/content/aip/journal/jcp/128/16/10.1063/1.2899327
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2899327

Figures

Image of FIG. 1.
FIG. 1.

Atom denotations in the compounds considered in the paper.

Image of FIG. 2.
FIG. 2.

Conformers of 2,3-diphenylpentane optimized in RHF with basis, B3LYP exchange-correlation functional. Left: isomer A; right: isomer B.

Image of FIG. 3.
FIG. 3.

The distributions of the aliphatic backbone dihedral angles in sPS 10-mer in water with counterion. The number on the legend show the number of the torsion in the aliphatic chain starting from the terminal group: the backbone of the oligomer consists of 20 carbon atoms and 17 C–C–C–C dihedral angles.

Image of FIG. 4.
FIG. 4.

Intermolecular RDFs between the sulfur atoms bonded to the neighboring phenyl groups of 10-monomer sPS oligomer with and counterions.

Image of FIG. 5.
FIG. 5.

RDF between the sulfur of the sulfonate group and the counterions in solutions of 10-monomer sPS fragments. (a) counterion in water and DMMP. (b) counterion in water.

Image of FIG. 6.
FIG. 6.

Intramolecular RDFs for sPS 20-monomer oligomer in DMMP (closed symbols) and water (open symbols). The RDF is the average of all pairs of aliphatic chains with even numbers (i.e., the backbone carbons that phenyl rings are attached to) separated by 4 (1–5 neighbors) and 8 (1–9 neighbors). It is clear that the oligomer is stiffer in DMMP than in water.

Image of FIG. 7.
FIG. 7.

RDF for oxygens of sulfonate groups and water in aqueous solutions of 10-monomer sPS oligomer and four-unit Nafion oligomer with counterion.

Image of FIG. 8.
FIG. 8.

SDFs of water oxygens around the phenylsulfonate group of (a) sPS and (b) Nafion sidechain in aqueous solutions with counterion. The sticks show the position of the atoms of the phenyl group averaged in a coordinate system rigidly attached to two S–O vectors; gray clouds show the locations where the average local density of water oxygens is 2.5 or more times greater than the average.

Image of FIG. 9.
FIG. 9.

Radial distribution functions between the oxygen atoms of sulfonate group of polymer fragments and oxygens of DMMP. Counterion is

Image of FIG. 10.
FIG. 10.

SDFs of counterions and DMMP atoms (for denotations see Fig. 1) around the phenylsulfonate group of sPS (top) and Nafion sidechain (bottom). The sticks show the position of the atoms of the phenyl group averaged in a coordinate system rigidly attached to two S–O vectors. Different colors correspond to different atoms indicated under each image. The numbers are the relative intensities, i.e., the colored clouds show the areas where the average local concentration of a certain atom is higher than the average multiplied by the intensity level.

Image of FIG. 11.
FIG. 11.

Pair RDFs between DMMP and the phenylsulfonate group of sPS in DMMP-water 1:1 (vol) mixture. For atom denotations, see Fig. 1.

Tables

Generic image for table
Table I.

The list of systems modeled.

Generic image for table
Table II.

Parameters of the force field.

Generic image for table
Table III.

Torsion angles and energies of main conformers of 2,4-dipenylpentane shown in Fig. 2. Two isomers differ by the order of substitutes at 2,4-asymmetric carbons.

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/content/aip/journal/jcp/128/16/10.1063/1.2899327
2008-04-22
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Specifics of solvation of sulfonated polyelectrolytes in water, dimethylmethylphosphonate, and their mixture: A molecular simulation study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2899327
10.1063/1.2899327
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