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Molecular simulation of the homogeneous crystal nucleation of carbon dioxide
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10.1063/1.1897696
/content/aip/journal/jcp/122/18/10.1063/1.1897696
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/18/10.1063/1.1897696

Figures

Image of FIG. 1.
FIG. 1.

Distributions of the local order parameters , , , and for liquid (straight line), Pa3 (dashed line), and Cmca (dotted line) at .

Image of FIG. 2.
FIG. 2.

Distributions of the orientational order parameters and for liquid (straight line), Pa3 (dashed line), and Cmca (dotted line) at .

Image of FIG. 3.
FIG. 3.

Time evolution of the total potential energy, density, and global order parameter at (circles), 250 K (squares), and 260 K (triangles). Each symbol stands for an average taken over 4 ps.

Image of FIG. 4.
FIG. 4.

Time evolution of the total potential energy, density, global order parameter , and number of solidlike molecules for a system of 864 molecules at (circles), 120 K (squares), and 125 K (triangles). Each symbol stands for an average taken over 50 ps.

Image of FIG. 5.
FIG. 5.

Time evolution of the number of solidlike molecules for a system of 864 molecules at (straight line), 120 K (dashed line), and 125 K (dotted line).

Image of FIG. 6.
FIG. 6.

Distributions of local translational (, , , and ) and orientational ( and ) order parameters for crystals obtained at (straight line), 120 K (dashed line), and 125 K (dotted line).

Image of FIG. 7.
FIG. 7.

Time evolution of the total potential energy, density, global order parameter , and number of solidlike molecules for a system of 864 molecules at (circles) and 130 K (squares). Each symbol stands for an average taken over 100 ps.

Image of FIG. 8.
FIG. 8.

Distributions of the size of the largest nucleus obtained in a system of 4000 molecules obtained from twelve umbrella sampling simulations. refer to the bias potential applied to the system.

Image of FIG. 9.
FIG. 9.

Growth probability for a crystal nucleus during an unbiased molecular dynamics simulation.

Image of FIG. 10.
FIG. 10.

Distributions of local translational (, , , and ) and orientational ( and ) order parameters for pre-critical (bias —straight line), critical (bias —dashed line), and postcritical (bias —dotted line) nuclei.

Image of FIG. 11.
FIG. 11.

Snapshots of configurations containing, from left to right, a precritical nucleus (bias ), a critical nucleus (bias ), or a postcritical nucleus (bias ). The larger sticks represent solidlike molecules while the smaller sticks stand for liquidlike molecules.

Tables

Generic image for table
Table I.

Parameters for the umbrella sampling simulations. is the radius of the sphere on which the bias is applied, the value for the global order parameter imposed in the sphere, time the overall duration of the molecular dynamics simulations, the average number of molecules belonging to the subsystem, the average size of the largest nucleus, the average value measured for the order parameter in the sphere, the average value measured for the order parameter in the whole system. Standard deviations are given in parentheses. We use a force constant in all these simulations.

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/content/aip/journal/jcp/122/18/10.1063/1.1897696
2005-05-12
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular simulation of the homogeneous crystal nucleation of carbon dioxide
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/18/10.1063/1.1897696
10.1063/1.1897696
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