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.
Structure-based coarse-graining for inhomogeneous liquid polymer systems
Rent:
Rent this article for
USD
10.1063/1.4817192
/content/aip/journal/jcp/139/5/10.1063/1.4817192
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/5/10.1063/1.4817192
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Atomistic structures of three different types of CG PFPE beads.

Image of FIG. 2.
FIG. 2.

Bond length distribution functions derived from all-atom (solid line) and CG (dashed line) simulations of isolated PFPE molecules.

Image of FIG. 3.
FIG. 3.

CG bond length potential determined with the IBI method.

Image of FIG. 4.
FIG. 4.

Bond angle distribution functions derived from all-atom (solid lines) and CG (dashed lines) simulations of isolated PFPE molecules. Red, blue, and green lines are for bond angles formed with A, B, and C type central beads, respectively.

Image of FIG. 5.
FIG. 5.

CG bond angle potentials determined with the IBI method. Red, blue, and green lines are for bond angles formed with A, B, and C type central beads, respectively.

Image of FIG. 6.
FIG. 6.

Radial distribution functions derived from all-atom simulations of bulk PFPE systems. Densities of the systems are 1.0 (red), 0.8 (blue), and 0.6 (green), respectively.

Image of FIG. 7.
FIG. 7.

Number density distribution function derived from all-atom simulation of PFPE film on carbon surface.

Image of FIG. 8.
FIG. 8.

Initial guesses for nonbonded liquid-liquid and liquid-solid interaction potentials. Red, blue, and green lines are calculated from Eqs. (8), (15), and (9) , respectively.

Image of FIG. 9.
FIG. 9.

CG nonbonded liquid-liquid interaction potentials obtained at the th iteration by using the initial guess and scaling factor = 0.2. Densities of the reference atomistic systems are 1.0 (red), 0.8 (blue), and 0.6 (green).

Image of FIG. 10.
FIG. 10.

CG nonbonded liquid-liquid interaction potentials obtained at the th iteration using the initial guess and scaling factor = 1.0. Densities of the reference atomistic systems are 1.0 (red), 0.8 (blue), and 0.6 (green).

Image of FIG. 11.
FIG. 11.

CG nonbonded liquid-liquid interaction potentials obtained at the th iteration using the initial guess and scaling factor = 0.2. Densities of the reference atomistic systems are 1.0 (red), 0.8 (blue), and 0.6 (green).

Image of FIG. 12.
FIG. 12.

CG nonbonded liquid-solid potentials obtained at the th iteration with scaling factors = 0.2 (red) and = 0.05 (blue). For direct comparison, the initial guess shown in Fig. 8 is replotted with black broken line.

Image of FIG. 13.
FIG. 13.

Comparison of bond length distributions derived from all-atom (black) and CG (red) simulations of a bulk PFPE system. The , , and CG potentials were used.

Image of FIG. 14.
FIG. 14.

Comparison of bond angle distributions derived from all-atom (black) and CG (red) simulations of a bulk PFPE system. The , , and CG potentials were used.

Image of FIG. 15.
FIG. 15.

Comparison of RDFs derived from all-atom (solid lines) and CG (dashed lines) simulations of bulk PFPE systems. Densities of the bulk systems are 1.0 (red), 0.8 (blue), and 0.6 (green). The , , and potentials were used in all CG simulations.

Image of FIG. 16.
FIG. 16.

Pressure vs density for all-atom (black) and CG (red) simulations. The , , and CG potentials were used.

Image of FIG. 17.
FIG. 17.

Comparison of the number density distributions derived from all-atom (black) and CG (red, blue, and green) simulations of a PFPE film on a carbon surface. The CG nonbonded liquid-liquid interaction potentials used were (a) (red), (blue), and (green), (b) (red), (blue), and (green), and (c) (red), (blue), and (green).

Image of FIG. 18.
FIG. 18.

CG nonbonded liquid-liquid interaction potentials obtained by using the initial guess and scaling factor = 1.0. Red and blue lines represent without and with pressure correction, respectively. Density of the reference atomistic system is 1.0 .

Image of FIG. 19.
FIG. 19.

Pressure vs density for all-atom (black) and CG (red) simulations. was used as the CG nonbonded liquid-liquid interaction potential.

Image of FIG. 20.
FIG. 20.

Comparison of the number density distributions derived from all-atom (black) and CG (red and blue) simulations of a PFPE film on a carbon surface. (blue) and (red) were used as the CG nonbonded liquid-liquid interaction potential, respectively.

Loading

Article metrics loading...

/content/aip/journal/jcp/139/5/10.1063/1.4817192
2013-08-01
2014-04-18
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure-based coarse-graining for inhomogeneous liquid polymer systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/5/10.1063/1.4817192
10.1063/1.4817192
SEARCH_EXPAND_ITEM