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The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials
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10.1063/1.3464776
/content/aip/journal/jcp/133/6/10.1063/1.3464776
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/6/10.1063/1.3464776

Figures

Image of FIG. 1.
FIG. 1.

Panel (a): one-site potentials obtained with (solid) and without (dashed) virial constraint at , , and difference between potentials with and without virial constraint at (GPa): 0.0 (solid/filled circles) and 0.5 (dashed/filled circles). Panel (b): difference between two-site MS-CG potentials for NM with and without virial constraint at (GPa): 0.0 (no symbol) and 0.5 (filled circles). Shown potentials are NO–NO (solid), CH–NO (dashed), and CH–CH (dotted-dashed).

Image of FIG. 2.
FIG. 2.

One-site MS-CG/0.0 potentials of NM obtained with the virial and compressibility constraints (solid) and with only virial constraint (dashed). Dotted line outlines NM-NM RDF in arbitrary units.

Image of FIG. 3.
FIG. 3.

Panel (a): one-site potentials of liquid NM at and different densities corresponding to pressures (GPa): −0.1040 (filled circles), −0.0304 (filled squares), 0.0 (solid), 0.0641 (empty squares), 0.5 (empty circles), 1.0 (empty triangles), 2.0 (stars), and 5.0 (crosses). Panel (b): two-site nonbonded potentials at pressures (GPa): 0.0 (no symbols) and 0.5 (empty circles). Shown potentials are NO–NO (solid), CH–NO (dashed), and CH–CH (dotted-dashed). Dotted lines outline NM-NM RDF in panel (a) and NO-NO RDF in panel (b) in arbitrary units with vertical lines marking outer edge of the respective first coordination shell.

Image of FIG. 4.
FIG. 4.

Two-site bonded potentials [panel (a)] and forces [panel (b)] at different pressures (GPa): 0.0 (solid/filled circles), 0.5 (dashed/filled circles), 2.0 (solid), and 5.0 (dashed).

Image of FIG. 5.
FIG. 5.

Comparison of coarse-grain RDFs from MS-CG (thin/black) and reference atomistic (thick/color) simulations at different pressures for one-site [panel (a)] and two-site [panel (b)] models of NM.

Image of FIG. 6.
FIG. 6.

Comparison of one-site MS-CG potential at , (thick dashed line) with the potentials obtained at and (GPa): −0.0304 (filled squares), 0.0 (solid), 0.0641 (empty squares), and 0.5 (empty circles). Dotted lines outline NM-NM RDF in arbitrary units.

Image of FIG. 7.
FIG. 7.

VDOS from atomistic (dashed) and MS-CG/0.0 (solid) simulations for liquid at [panel (a)] and crystal at [panel (b)] at . For atomistic simulation the VDOS shown for all-atom (red), one-site (blue), and two-site (green) trajectories. The same color scheme used for VDOS from one- and two-site MS-CG/0.0 models. In panel (b) the region corresponding to the intramolecular mode of the two-site MS-CG model is shown with a high resolution.

Image of FIG. 8.
FIG. 8.

Hugoniot curve for NM from atomistic (solid/empty squares), one-site (dashed/cross) and two-site (solid/filled squares) MS-CG/0.0 models, and two-site density dependent MS-CG-D (empty triangles) model. Circles are experiment from Ref. 84 (filled circles) and Ref. 85 (empty circles).

Tables

Generic image for table
Table I.

Properties of bulk liquid NM at and different pressures from atomistic, one- and two-site , and MS-CG-D models. Properties from the two-site MS-CG/0.0 model are given in last column. The properties listed here are density , the average nonbonded configuration energy per particle (kJ/mol), and isothermal compressibility . For two numbers are shown, which are from and MS-CG-D simulations. For and one number is shown as these properties are same for the and MS-CG-D models at the reference . For and , standard deviations are shown in parentheses.

Generic image for table
Table II.

Lattice parameters , , and , unit cell volume and corresponding density , nonbonded energy per molecule at different temperatures from atomistic model and two-site MS-CG/0.0 models matched to liquid NM at and , and MS-CG/–1.040 and MS-CG/2.0 models at . The simulation data were obtained from simulations with anisotropic barostat.

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/content/aip/journal/jcp/133/6/10.1063/1.3464776
2010-08-13
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/6/10.1063/1.3464776
10.1063/1.3464776
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