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Coarse-grained Monte Carlo simulations of non-equilibrium systems
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10.1063/1.4811656
/content/aip/journal/jcp/138/24/10.1063/1.4811656
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811656

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of a reference coarse cell (dark shade) surrounded by a local environment shell (light shade).

Image of FIG. 2.
FIG. 2.

Excess free energy change for particle insertion computed for the LJ potential for argon at * = 1.2 as a function of cell and environment densities. The coarse cell length, , was chosen to be 3σ, while the environment shell thickness is 1.5σ. Symbols correspond to Widom insertion simulation results, shaded surface represents polynomial interpolation (3rd-order in each dimension).

Image of FIG. 3.
FIG. 3.

Schematic representation of a one-dimensional system with a concentration gradient. (a) Full-resolution MMC representation and (b) CG-MMC representation in which the gray shade denotes qualitatively the occupancy in each cell.

Image of FIG. 4.
FIG. 4.

One-dimensional projection of particle density distribution with (a) CG-MMC and (b) NECG-MMC. Symbols – coarse-grained simulations after 2 × 10 moves, thick solid line – Gaussian fits to simulation, and thin dashed line – initial condition (Eq. (26) ).

Image of FIG. 5.
FIG. 5.

One-dimensional projection of ideal-gas particle density distribution with CG-MMC (squares) and NECG-MMC (circles) after 2 × 10 moves in an external potential. Solid line – initial condition (Eq. (26) ).

Image of FIG. 6.
FIG. 6.

Simulation “time” as a function of NECG-MMC steps extracted from Gaussian fits of the particle distribution for ideal gas diffusion without drift.

Image of FIG. 7.
FIG. 7.

One-dimensional projection of LJ-argon particle density distribution with CG-MMC (squares) and NECG-MMC (circles) after 1 × 10 moves in an external potential. Solid line – initial condition (Eq. (25) ).

Image of FIG. 8.
FIG. 8.

One-dimensional density distribution profiles obtained by NECG-MMC simulation after varying numbers of steps at different coarse-graining levels. The number of steps required at each coarse-graining level was chosen to map all curves onto the reference case – 5 × 10 steps with = 1 (black circles). Other cases are: 3.2 × 10 steps, = 1.25 (red diamonds); 1.8 × 10 steps, = 1.67 (blue squares), and 0.8 × 10, = 2.5 (green deltas). Solid line – Gaussian fit to all data; dashed line – initial condition (Eq. (26) ).

Tables

Generic image for table
Table I.

Equivalence of simulation time at different CG-MMC steps corresponding to different coarse-graining levels.

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/content/aip/journal/jcp/138/24/10.1063/1.4811656
2013-06-28
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grained Monte Carlo simulations of non-equilibrium systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811656
10.1063/1.4811656
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