1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Analysis of the configurational temperature of polymeric liquids under shear and elongational flows using nonequilibrium molecular dynamics and Monte Carlo simulations
Rent:
Rent this article for
USD
10.1063/1.3415085
/content/aip/journal/jcp/132/18/10.1063/1.3415085
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/18/10.1063/1.3415085
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Variation in (a) configurational temperature and (b) potential energy (relative to the equilibrium values) with respect to the applied (dimensionless) strain rate for simple WCA and LJ fluids under PCF and PEF at the reduced temperature and number density .

Image of FIG. 2.
FIG. 2.

[(a)–(e)] Conformation tensor components of and (f) the order parameter as functions of Wi by NEMD simulations of linear polyethylene melt under PCF and PEF at and . The order parameter is calculated as the largest eigenvalue of the second-rank order tensor , where is the unit chain end-to-end vector.

Image of FIG. 3.
FIG. 3.

Variation in the individual potential energies with respect to Wi of the melt under (a) PCF and (b) PEF using NEMD: , bond-stretching; , bond-bending; , bond-torsional; , intermolecular LJ; , intramolecular LJ; , the bonded modes (bond-stretching, bond-bending, and bond-torsional); , the nonbonded modes (intermolecular and intramolecular LJ); , the total.

Image of FIG. 4.
FIG. 4.

Plots of vs Wi of the melt using NEMD where denotes the configurational temperature change relative to the equilibrium value.

Image of FIG. 5.
FIG. 5.

Plots of vs Wi for each individual potential interaction mode based on Eq. (4) for (a) PCF and (b) PEF using NEMD: , bond-stretching; , bond-bending; , bond-torsional; , intermolecular LJ; , intramolecular LJ; , the bonded modes (bond-stretching, bond-bending, and bond-torsional); , the nonbonded modes (intermolecular and intramolecular LJ); , the total.

Image of FIG. 6.
FIG. 6.

Plots of (a) and (b) vs Wi under PCF and PEF using NEMD, including only the bond-torsional and the nonbonded LJ contributions.

Image of FIG. 7.
FIG. 7.

Plots of vs for PCF and PEF in NEMD. The solid lines represent the linear fits.

Image of FIG. 8.
FIG. 8.

Plot of the conformation tensor components of as functions of the field strength from NEMC simulations of the liquid under UEF.

Image of FIG. 9.
FIG. 9.

Variation in (a) the potential energy and (b) the configurational temperature for the individual interaction modes with respect to . The same notations for the subscripts as in Fig. 5 are used. The field energy change is calculated as [see Eq. (14a)].

Image of FIG. 10.
FIG. 10.

Plots of (a) and (b) vs , including only the bond-torsional and the nonbonded LJ contributions.

Image of FIG. 11.
FIG. 11.

Plots of vs from NEMC simulations. Also shown are the NEMD data of PCF and PEF for comparison. The solid line represents the linear fit of the NEMC data.

Loading

Article metrics loading...

/content/aip/journal/jcp/132/18/10.1063/1.3415085
2010-05-14
2014-04-18
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analysis of the configurational temperature of polymeric liquids under shear and elongational flows using nonequilibrium molecular dynamics and Monte Carlo simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/18/10.1063/1.3415085
10.1063/1.3415085
SEARCH_EXPAND_ITEM