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Topological coarse graining of polymer chains using wavelet-accelerated Monte Carlo. II. Self-avoiding chains
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10.1063/1.1924481
/content/aip/journal/jcp/122/23/10.1063/1.1924481
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/23/10.1063/1.1924481

Figures

Image of FIG. 1.
FIG. 1.

Probability distributions for the distance between adjacent center-of-mass beads of size for self-avoiding chains, parametrized by total chain length.

Image of FIG. 2.
FIG. 2.

Cumulative distribution function for the coarse-grained bond angle, in a self-avoiding chain with and , as a function of , the “first” bond length forming the angle. The top, solid curve shows bond lengths less than the ideal value of for the freely jointed chain; the middle, dashed curve shows ; and the bottom, dash-dotted curve shows .

Image of FIG. 3.
FIG. 3.

Estimate for the true interatomic potential used to improve the WAMC self-avoiding walk model. The potential is shown for coarse-grained beads representing 32 original beads of diameter 1. for the 32-mer.

Image of FIG. 4.
FIG. 4.

Scaled probability distribution , illustrating the scaling of the distance away from the center of mass and scaling of the probability.

Image of FIG. 5.
FIG. 5.

Dependence of overlap probability, on : overlap between 32-mers with test-volume size , , and as a function of the separation of centers of mass, as obtained via direct simulation [solid curves] and approximation (22), with given by (15) [dashed curves].

Image of FIG. 6.
FIG. 6.

Scaled potential showing the dependence of the potential for two freely jointed chains of 32-mers in the limit using approximation (22).

Image of FIG. 7.
FIG. 7.

Scaled potentials showing the dependence of the potential for overlap of two freely jointed chains of 32-mers determined by direct simulation.

Image of FIG. 8.
FIG. 8.

Scaling of the two-body potential created by approximation (22), parametrized by increasing bond length ( is the bottom curve; is the top curve), demonstrating convergence towards a fixed curve as .

Image of FIG. 9.
FIG. 9.

Scaling of the two-body potential created via direct simulation, parametrized by increasing bond length (, 64, and 128 from bottom to top, respectively).

Image of FIG. 10.
FIG. 10.

The coarse-grained overlap potential for two self-avoiding chain segments of length 32, parametrized as a function of the test-volume size , demonstrating the dependence of as .

Image of FIG. 11.
FIG. 11.

Collapse of coarse-grained overlap potential for two self-avoiding chains of lengths , 64, or 128, and test-volume size , showing an dependence for the range of the potential and an dependence on the magnitude.

Image of FIG. 12.
FIG. 12.

Mean end-to-end distance of the pivot algorithm (circles) and of coarse-grained simulations based on bead sizes of 32 and 64 (triangles and squares, respectively).

Image of FIG. 13.
FIG. 13.

Running time comparison for standard non-CG simulation (squares), optimized atomistic (non-CG) simulation (diamonds), and WAMC algorithm with (crosses) and (asterisks).

Tables

Generic image for table
Table I.

Mean bond length connecting 32-mers as a function of chain length.

Generic image for table
Table II.

Mean end-to-end distance for atomistic vs WAMC algorithms.

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/content/aip/journal/jcp/122/23/10.1063/1.1924481
2005-06-17
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Topological coarse graining of polymer chains using wavelet-accelerated Monte Carlo. II. Self-avoiding chains
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/23/10.1063/1.1924481
10.1063/1.1924481
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