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Computer simulations of thermo-sensitive microgels: Quantitative comparison with experimental swelling data
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10.1063/1.4729946
/content/aip/journal/jcp/136/24/10.1063/1.4729946
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/24/10.1063/1.4729946

Figures

Image of FIG. 1.
FIG. 1.

Snapshot of the coarse-grained model of polyelectrolyte gel. Green, blue, and red spheres represent monomer beads, charged monomer beads, and counterions, respectively.

Image of FIG. 2.
FIG. 2.

Behavior of the potential proposed in Equations (8) and (9) for r h = 0.9 nm, T ɛ /2 = 307.5 K, ɛmax = 5.5·10−21 J, and k ɛ /2 = 0.0667 K−1. (a) Energy as a function of the distance for T = 313 K; (b) depth of the potential as a function of temperature.

Image of FIG. 3.
FIG. 3.

Microgel diameter of 10AAc as a function of pH for 10AAc at 20 °C. Squares stand for the experimental results, whereas circles denote estimations from simulations. The solid line is the FR prediction.

Image of FIG. 4.
FIG. 4.

Microgel diameter as a function of temperature for microgels 0AAc, 2AAc, 4AAc, 6AAc, 8AAc, and 10AAc (squares, circles, up triangles, down triangles, diamonds, and left triangles, respectively). The solid lines are the FR predictions, from bottom (0AAc) to top (10AAc).

Image of FIG. 5.
FIG. 5.

Microgel diameter as a function of temperature for microgels 0AAc, 2AAc, 4AAc, 6AAc, 8AAc, and 10AAc (squares, circles, up triangles, down triangles, diamonds, and left triangles, respectively). The solid lines are simulation predictions using the potential given by Equations (8) and (9) with r h = 0.9 nm, T ɛ /2 = 307.5 K, k ɛ /2 = 0.0667 K−1, and ɛmax = 5.5·10−21 J.

Image of FIG. 6.
FIG. 6.

Reciprocal of the volume fraction (which is proportional to the system volume) as a function of the temperature for uncharged networks. These results were obtained by simulation assuming the same hydrophobic potential as Figure 5, but different numbers of beads per chain (N bead = 8, 16, 32, and 64).

Image of FIG. 7.
FIG. 7.

Reciprocal of the volume fraction (which is proportional to the system volume) as a function of the temperature for networks with the same charge per chain than microgel 10AAc. These results were obtained by simulation assuming the same hydrophobic potential as Figure 5, but different numbers of beads per chain (N bead = 8, 16, 32, and 64).

Tables

Generic image for table
Table I.

Parameters of the Flory-Rhener theory used in Figure 4 for different contents of acrylic acid (Acc). ΔH t , ΔS t , and φ0 are adjustable parameters in the fitting. N seg is adjustable for 0Acc but the value obtained remains fixed for the rest of Acc contents. The number of charged groups per chain, f, is not adjustable. Its value was estimated from synthesis recipe (see text for further details).

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/content/aip/journal/jcp/136/24/10.1063/1.4729946
2012-06-26
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Computer simulations of thermo-sensitive microgels: Quantitative comparison with experimental swelling data
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/24/10.1063/1.4729946
10.1063/1.4729946
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