Studying the Influence of T2O Substitution for H2O on the Dynamic Properties, Density Maximum, and Melting Point of Ice in Terms of the Lattice Dynamics Method

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Abstract

An isotopic effect arising from the substitution of superheavy water molecules for normal water molecules in ice (Ih) has been studied by the lattice dynamics method in a quasi-harmonic approximation using a rigid three-point potential modified to reproduce the superheavy water properties. It has been shown that the considerable variation of the vibrational state density upon substituting 12.5, 50, and 100% of water molecules takes place only in the range of libration. The temperature dependence of the superheavy ice density has been calculated, and the density maximum for this ice near 60 K has been predicted. A relationship between the melting point of (T2O + H2O)-ice Ih and the T2O molecule concentration in its structure has been constructed, and this relationship has been found to be linear.

About the authors

V. R Belosludov

Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences

Email: gets@niic.nsc.ru
630090, Novosibirsk, Russia

K. V Gets

Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences

Email: gets@niic.nsc.ru
630090, Novosibirsk, Russia

R. K Zhdanov

Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences

Email: gets@niic.nsc.ru
630090, Novosibirsk, Russia

Yu. Yu Bozhko

Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences

Email: gets@niic.nsc.ru
630090, Novosibirsk, Russia

E. Kavazoe

Tohoku University;SRM Institute of Science and Technology;Suranaree University of Technology

Author for correspondence.
Email: gets@niic.nsc.ru
980-8579, Sendai, Japan; 30000, Suranari, Mueang Nakhon Ratchasima District, Nakhon Ratchasima, Thailand; SRM Nagar, 603203, Kattankulathur, Kancheepuram District

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