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Coarse-grained lattice kinetic Monte Carlo simulation of systems of strongly interacting particles
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10.1063/1.2913241
/content/aip/journal/jcp/128/19/10.1063/1.2913241
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/19/10.1063/1.2913241

Figures

Image of FIG. 1.
FIG. 1.

Schematic of (a) fine-grid lattice and (b) corresponding coarse-grained lattice .

Image of FIG. 2.
FIG. 2.

Schematic showing the neighboring coarse cells on a cubic two-dimensional coarse-grid lattice. The dark cell in the center is the reference cell.

Image of FIG. 3.
FIG. 3.

Coupling between particles in the (a) intracell case and (b) intercell case. Coarse-graining level in both cases is .

Image of FIG. 4.
FIG. 4.

DOS function —dashed line, and PDF —solid line, for the system energy in a single coarse cell obtained from WLMC simulation. System information: , , , and .

Image of FIG. 5.
FIG. 5.

Intracell ABE (per particle) as a function of system energy obtained with the ABE and ATR averaging frameworks in the NIS closure model. System information: , , , and .

Image of FIG. 6.
FIG. 6.

Intracell ABE as a function of occupancy ratio. Solid lines—LMF model; symbols and lines—NIS model. Upper curves——ABE obtained by using the ABE framework. (b) Lower curves——ABE by using the ATR framework. System information: , , and .

Image of FIG. 7.
FIG. 7.

Schematic of various types of intercell interactions. Cell represents the origination cell for a particle hop, while cell is a neighboring cell.

Image of FIG. 8.
FIG. 8.

DOS and PDFs for a system of two 1NN coarse cells in the closure model. System information: , , , and .

Image of FIG. 9.
FIG. 9.

Intercell binding energy (1NN coarse cells) for the LMF model ( closure rule) in the ABE framework (upper surface) and ATR framework (lower surface). System information: , , and .

Image of FIG. 10.
FIG. 10.

Intercell binding energy (1NN coarse cells) for the closure rule in the ABE framework (upper surface) and ATR framework (lower surface). System information: , , and .

Image of FIG. 11.
FIG. 11.

(a) Intercell binding energy (1NN coarse cells) for the closure rule in the ABE framework (upper surface) and ATR framework (lower surface). System information: , , and . (b) Schematic of a homogeneous neighbor cell (center cell with dark particles) due to implicit secondary interactions with other cells (peripheral cells with light particles).

Image of FIG. 12.
FIG. 12.

Steady state local coverage profile for short, weak interactions at a coarse-graining level of (a) and (b) . Black gradients—FGLKMC; squares—ABE-LMF; deltas—ATR-LMF; circles—ABE-; diamonds—ATR-.

Image of FIG. 13.
FIG. 13.

Cluster size distribution obtained from FGLKMC and CGLKMC . The ABE-LMF framework is poor for strong interactions. Symbols—FGLKMC: Circles—average cluster size ; squares—total number of clusters . Lines—CGLKMC : Dashed line—average cluster size ; solid line—total number of clusters .

Image of FIG. 14.
FIG. 14.

Cluster morphology predicted by (a) FGLKMC and (b) ABE-LMF CGLKMC. Both particle distributions are presented on the coarse lattice. A single cluster with a dense core is formed in the FGLKMC simulation at . Isolated clusters with sizes that are integer multiples of observed in CGLKMC. Note that zoom levels in (a) and (b) are different due to the different microconfigurations.

Image of FIG. 15.
FIG. 15.

Cluster size distribution obtained from FGLKMC and ABE- framework CGLKMC . Symbols—FGLKMC: Circles—average cluster size ; squares—total number of clusters . Lines—CGLKMC : Dashed line—average cluster size ; solid line—total number of clusters .

Image of FIG. 16.
FIG. 16.

Cluster size distribution obtained from FGLKMC and ATR-LMF framework CGLKMC . Symbols—FGLKMC: Circles—average cluster size ; squares—total number of clusters . Lines—CGLKMC : Dashed line—average cluster size ; solid line—total number of clusters .

Image of FIG. 17.
FIG. 17.

Cluster size distribution obtained from FGLKMC and ATR- framework CGLKMC . Symbols—FGLKMC: Circles—average cluster size ; squares—total number of clusters . Lines—CGLKMC : Dashed line—average cluster size ; solid line—total number of clusters .

Image of FIG. 18.
FIG. 18.

Cluster morphology predicted by (a) FGLKMC and (b) ATR- CGLKMC at . Both particle distributions are presented on the coarse lattice. A single cluster with a dense core is formed in both simulations.

Image of FIG. 19.
FIG. 19.

Cluster size distribution obtained from FGLKMC and ATR- framework CGLKMC . Symbols—FGLKMC: Circles—average cluster size ; squares—total number of clusters . Lines—CGLKMC : Dashed line—average cluster size ; solid line—total number of clusters .

Image of FIG. 20.
FIG. 20.

Cluster size distribution obtained from FGLKMC and ATR- framework CGLKMC . Symbols—FGLKMC: Circles—average cluster size ; squares—total number of clusters . Lines—CGLKMC : Dashed line—average cluster size ; solid line—total number of clusters .

Image of FIG. 21.
FIG. 21.

Cluster size distribution obtained from FGLKMC and ATR- framework CGLKMC with a decaying interaction potential. Symbols—FGLKMC: Circles—average cluster size ; squares—total number of clusters . Lines—CGLKMC : Dashed line—average cluster size ; solid line—total number of clusters .

Image of FIG. 22.
FIG. 22.

Timing profile of CGLKMC simulations. Circles—FGLKMC; squares—CGLKMC ; diamonds—CGLKMC ; solid line—average cluster size .

Tables

Generic image for table
Table I.

Combinatorial representation of closure rules for intercell interactions. Some rules are not valid because one-way interactions lead to ambiguously defined system energies (see text.)

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/content/aip/journal/jcp/128/19/10.1063/1.2913241
2008-05-15
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grained lattice kinetic Monte Carlo simulation of systems of strongly interacting particles
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/19/10.1063/1.2913241
10.1063/1.2913241
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