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The properties of the (Н$_2$О)$_6$ water cluster that depend on its density during temperature transitions

A.V. Khakhalin, O.N. Gradoboeva, Ya.N. Shirshov

Moscow University Physics Bulletin 2012. 67. N 6. P. 536

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Annotation

Water clusters (Н$_2$О)$_6$ are simulated by the Monte Carlo method with the Metropolis function at various temperatures ($T_1=273$ K, $T_2=298$ K, and $T'_1=373$ K) and densities ($\rho_1=0.9998$ g/cm$^3$, $\rho_2=0.9167$ g/cm$^3$, and $\rho_3=0.00059$ g/cm$^3$) of the system. It is established that the number of retained most probable configuration types at $\rho_1=0.9998$ g/cm$^3$ during temperature transitions from $T_1=273$ K to $T_2=298$ K and from $T'_1=373$ K to $T_2=298$ K is smaller than at $\rho_1=0.9998$ g/cm$^3$. This result was acquired on the background of the following invariable parameters of the system with the same temperature transitions for each of three values of density: (i) the average number of retained most probable configuration types, (ii) the average fraction of weight coefficients of the most probable configuration types, and (iii) the average potential energy. The configuration type that was retained among the most probable configuration types of the system for all values of density ($\rho_1=0.9998$ g/cm$^3$, $\rho_2=0.9167$ g/cm$^3$, and $\rho_3=0.00059$ g/cm$^3$) of the system for temperature transitions from $T_1=273$ K to $T_2=298$ K and from $T_1'=373$ K to $T_2=298$ K was also revealed.

Received: 2012 April 26
Approved: 2014 February 26
PACS:
61.20.Ja Computer simulation of liquid structure
Authors
A.V. Khakhalin, O.N. Gradoboeva, Ya.N. Shirshov
Faculty of Physics, Moscow State University, Moscow, 119991, Russia
Issue 6, 2012

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