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Simulation of dilute solutions of linear and star-branched polymers by dissipative particle dynamics
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10.1063/1.3231854
/content/aip/journal/jcp/131/12/10.1063/1.3231854
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/12/10.1063/1.3231854

Figures

Image of FIG. 1.
FIG. 1.

Log-log plots of (a) mean square radius of gyration, (b) mean square end-to-end distance, and (c) mean square center-to-end distance vs total number of bonds of linear chains (circles) and stars with (triangles), (inverted triangles), (squares) and (diamonds) arms. Athermal conditions . Straight lines result from linear regression ( and ); slopes for read as (a) 1.181, 1.177, 1.153, 1.178, and 1.162, (b) 1.191, 1.194, 1.153, 1.196, and 1.173, and (c) 1.177, 1.188, 1.163, 1.189, and 1.172. Broken lines calculated by Eq. (10) using data given in Table I.

Image of FIG. 2.
FIG. 2.

Scaling exponents for (a) mean square radius of gyration, (b) mean square end-to-end distance, and (c) mean square center-to-end distance as functions of the polymer-solvent parameter . Symbols as in Fig. 1; the gray line is a guide to the eye only.

Image of FIG. 3.
FIG. 3.

Ratios of the mean square center-to-end distances and arm length of star-branched chains with arms as a function of the polymer-solvent parameter for constant values of , i.e., (triangles) to (circles).

Image of FIG. 4.
FIG. 4.

-values vs number of arms for athermal and theta conditions obtained by DPD (open symbols) compared to results of MC simulations (Ref. 11) (full symbols) in a (a) conventional plot and (b) log-log plot. Circles (triangles) refer to athermal (theta) conditions calculated from prefactors of scaling laws; the dotted line in (a) is calculated by use of Eq. (13); the straight lines in (b) with slopes −0.82 (full line) and −0.64 (broken line) result from linear regression. Results for (near theta conditions) are given in addition (squares).

Image of FIG. 5.
FIG. 5.

Shape factors vs polymer-solvent parameter . The value of 1/3 expected for perfectly symmetric coils is indicated by the broken line. MC results are given for comparison (Ref. 11) (full symbols). Types of symbols are as in Fig. 1.

Image of FIG. 6.
FIG. 6.

Asphericity parameter vs polymer-solvent parameter . MC results are given for comparison (Ref. 11) (full symbols). Types of symbols are as in Fig. 1.

Image of FIG. 7.
FIG. 7.

Diffusion coefficients obtained from mean squared displacements of star-branched chains with arms for (triangles), (circles), and (squares). Straight lines with slopes −0.61, −0.48, and −0.31 result from linear regression.

Image of FIG. 8.
FIG. 8.

Log-log plots of the translational diffusion time vs total number of bonds for (open symbols) and (full symbols). Types of symbols are as in Fig. 1.

Tables

Generic image for table
Table I.

Coefficients and of short-chain correction according to Eq. (10) for mean square dimensions of athermal star-branched chains with arms.

Generic image for table
Table II.

Theta parameters for star-branched chains with arms obtained by the procedures depicted in Fig. 2 and accordingly obtained prefactors of scaling laws of mean square dimensions.

Generic image for table
Table III.

Theta parameters for star-branched chains with arms obtained by the procedures depicted in Fig. 3 and accordingly obtained prefactors of scaling laws of mean square dimensions.

Generic image for table
Table IV.

Scaling exponents of the translational diffusion time obtained by DPD and predicted by the Daoud and Cotton model assuming Rouse or Zimm behavior.

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/content/aip/journal/jcp/131/12/10.1063/1.3231854
2009-09-24
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Simulation of dilute solutions of linear and star-branched polymers by dissipative particle dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/12/10.1063/1.3231854
10.1063/1.3231854
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