Abstract
In an entangled polymer melt or solution, the uncrossability of chains effectively restricts a given chain to move within a confining tube. In this work, we find the tube for a simulated melt of topologically equilibrated rings by averaging chain trajectories over a short time interval, combined with "isoconfigurational" averaging over initial velocities for the same starting configuration. This method allows us to nondestructively image the tube and determine its shape, confining potential, and statistical properties. Using this approach, we investigated the effects of a free surface; we find that tube segments within a few tube diameters of the surface have increased tube diameters by about 25%, and strongly tend to lie parallel to the surface.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 8972-8980 |
| Number of pages | 9 |
| Journal | Macromolecules |
| Volume | 44 |
| Issue number | 22 |
| DOIs | |
| State | Published - Nov 22 2011 |
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All Science Journal Classification (ASJC) codes
- Organic Chemistry
- Materials Chemistry
- Polymers and Plastics
- Inorganic Chemistry
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Finding the tube with isoconfigurational averaging. / Bisbee, Windsor; Qin, Jian; Milner, Scott Thomas.
In: Macromolecules, Vol. 44, No. 22, 22.11.2011, p. 8972-8980.Research output: Contribution to journal › Article
TY - JOUR
T1 - Finding the tube with isoconfigurational averaging
AU - Bisbee, Windsor
AU - Qin, Jian
AU - Milner, Scott Thomas
PY - 2011/11/22
Y1 - 2011/11/22
N2 - In an entangled polymer melt or solution, the uncrossability of chains effectively restricts a given chain to move within a confining tube. In this work, we find the tube for a simulated melt of topologically equilibrated rings by averaging chain trajectories over a short time interval, combined with "isoconfigurational" averaging over initial velocities for the same starting configuration. This method allows us to nondestructively image the tube and determine its shape, confining potential, and statistical properties. Using this approach, we investigated the effects of a free surface; we find that tube segments within a few tube diameters of the surface have increased tube diameters by about 25%, and strongly tend to lie parallel to the surface.
AB - In an entangled polymer melt or solution, the uncrossability of chains effectively restricts a given chain to move within a confining tube. In this work, we find the tube for a simulated melt of topologically equilibrated rings by averaging chain trajectories over a short time interval, combined with "isoconfigurational" averaging over initial velocities for the same starting configuration. This method allows us to nondestructively image the tube and determine its shape, confining potential, and statistical properties. Using this approach, we investigated the effects of a free surface; we find that tube segments within a few tube diameters of the surface have increased tube diameters by about 25%, and strongly tend to lie parallel to the surface.
UR - http://www.scopus.com/inward/record.url?scp=81255134777&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=81255134777&partnerID=8YFLogxK
U2 - 10.1021/ma2012333
DO - 10.1021/ma2012333
M3 - Article
AN - SCOPUS:81255134777
VL - 44
SP - 8972
EP - 8980
JO - Macromolecules
JF - Macromolecules
SN - 0024-9297
IS - 22
ER -