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Homogeneous connectivity of potential energy network in a solidlike state of water cluster
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10.1063/1.4811289
/content/aip/journal/jcp/138/24/10.1063/1.4811289
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811289

Figures

Image of FIG. 1.
FIG. 1.

Schematic picture of a simple homogeneous model of a coarse-grained PEN. Green and red spheres are potential minima in solidlike and liquidlike states, respectively. All potential minima in a solidlike state are connected to a potential minimum in a liquidlike state. Some configurations of solidlike and liquidlike states for (HO) are shown for reference.

Image of FIG. 2.
FIG. 2.

Time series of potential energy () with its coarse-grained one () for (a) (HO) at = 60 K and (b) (HO) at = 135 K. Dashed line represents a boundary between the solidlike and liquidlike state ( = −31.2 and −37 kJ/mol for (a) and (b), respectively).

Image of FIG. 3.
FIG. 3.

Configurations of water molecules for local potential minima in the solidlike state. (a) Two different configurations of local potential minima in the solidlike state in (HO). (b) Two different configurations of local potential minima in the solidlike state in (HO), while there are many different local potential minima in it. These configurations are obtained by minimizing the potential energy of a water cluster in the solidlike state using the steepest descent method.

Image of FIG. 4.
FIG. 4.

Probability of the number of trials. (a) (HO) at = 60 K. (b) (HO) at = 149 K. Triangular symbols are the results of the MD simulations. Histogram represents the probability of (1 − ) with = 0.55 and 0.22 for (a) and (b), respectively.

Image of FIG. 5.
FIG. 5.

Weibull plot, i.e., (a) ln |ln [1 − )]| vs. ln τ and (b) ln |ln [1 − )]| vs. ln τ. Symbols are the results of the MD simulations. Lines are the fitting lines. The slopes of the fitting lines indicate the exponent γ of the Weibull distribution (9) . The Weibull exponents for the trapping-time distribution of τ are almost γ = 1, which implies the exponential distribution.

Image of FIG. 6.
FIG. 6.

Schematic picture of a generalized SHN model. Potential minima within solidlike states (green spheres) are not directly connected to those within solidlike states.

Image of FIG. 7.
FIG. 7.

Probability density functions for τ and τ in a semi-log scale for = 135 K. Histograms are the results of the MD simulations. The value of is set to be −36.5 kJ/mol. The dashed line is a fitting curve of the Weibull distribution (9) obtained by the Weibull plot. The dotted line is a fitting curve of a superposition of the exponential distribution (11) for = 2. The fitting parameters are = 0.4 and = 0.6. The two relaxation times are obtained by the mean trapping times for < −37 kJ/mol and −37 < < −36.5 kJ/mol (τ = 5 ns and τ = 0.5 ns).

Image of FIG. 8.
FIG. 8.

The mean trapping times ⟨τ⟩ and ⟨τ⟩ vs. 1000/ in (HO) water cluster. The values of are set to be −37, −37, −36.9, −36.5, and −36.5 kJ/mol for = 135, 138, 142, 149, and 155 K, respectively. Circles and triangles are the results for ⟨τ⟩ and ⟨τ⟩, respectively. Solid lines are the linear fitting lines: ⟨τ⟩ = τ exp (1000/) and ⟨τ⟩ = τ exp (1000/) (τ = 5.6 × 10, = 1.86, τ = 2.9 × 10, and = 1.74). Dashed line represents τ exp (1000/)/.

Tables

Generic image for table
Table I.

The probability , the Weibull exponent γ, the mean trapping time ⟨τ⟩, ⟨τ⟩/, the mean trapping time ⟨τ⟩, and the relaxation time for (HO).

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/content/aip/journal/jcp/138/24/10.1063/1.4811289
2013-06-24
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Homogeneous connectivity of potential energy network in a solidlike state of water cluster
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811289
10.1063/1.4811289
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