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Rheological and structural studies of linear polyethylene melts under planar elongational flow using nonequilibrium molecular dynamics simulations
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10.1063/1.2174006
/content/aip/journal/jcp/124/8/10.1063/1.2174006
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/8/10.1063/1.2174006

Figures

Image of FIG. 1.
FIG. 1.

Comparison of (a) and (b) vs the elongation rate between , , and .

Image of FIG. 2.
FIG. 2.

Kinetic and potential parts of and vs the elongation rate for (a) , (b) , and (c) .

Image of FIG. 3.
FIG. 3.

Contribution of each mode to as a function of elongation rate for (a) , (b) , and (c) .

Image of FIG. 4.
FIG. 4.

Hydrostatic pressure vs the elongation rate for , , and . The error bars of all the data are smaller than the size of the symbols.

Image of FIG. 5.
FIG. 5.

Intermolecular LJ potential energy per united atom vs the elongation rate for , , and . The error bars of all the data are smaller than the size of the symbols.

Image of FIG. 6.
FIG. 6.

Intramolecular LJ potential energy per united atom vs the elongation rate for , , and . The error bars of all the data are smaller than the size of the symbols. The number of united atoms in a chain is for .

Image of FIG. 7.
FIG. 7.

Plots of (a) bond-torsional energy per mode, (b) bond-bending energy per mode, and (c) bond-stretching energy per mode vs the elongation rate for , , and . The error bars of all the data are smaller than the size of the symbols. The number of torsional modes in a chain is for .

Image of FIG. 8.
FIG. 8.

Conformation tensor vs the elongation rate for , , and ; (a) , (b) , (c) , and (d) .

Image of FIG. 9.
FIG. 9.

Relationship between the conformation and the stress tensors; (a) and , (b) and , and (c) and .

Tables

Generic image for table
Table I.

Elongational viscosities and as functions of elongation rate for , , and . Numbers in parentheses represent the statistical uncertainties in the least significant digits calculated using Eq. (28) of Ref. 27.

Generic image for table
Table II.

The mean square end-to-end distance of chains and the mean square radius of gyration of chains as functions of elongation rate for , , and . Numbers in parentheses represent the statistical uncertainties in the least significant digits calculated using Eq. (28) of Ref. 27.

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/content/aip/journal/jcp/124/8/10.1063/1.2174006
2006-02-22
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rheological and structural studies of linear polyethylene melts under planar elongational flow using nonequilibrium molecular dynamics simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/8/10.1063/1.2174006
10.1063/1.2174006
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