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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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PLEIADES PUBLISHING INC
DOI: 10.1134/S1063776123040015

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The isotopic effect of substituting superheavy water molecules for normal water molecules in ice (I-h) was investigated using the lattice dynamics method. The results showed that significant changes in the vibrational state density occurred only in the libration range when 12.5%, 50%, and 100% of water molecules were substituted. The temperature dependence of superheavy ice density was calculated, and a maximum density near 60 K was predicted. A linear relationship between the melting point of (T2O + H2O)-ice I-h and the T2O molecule concentration was observed.
An isotopic effect arising from the substitution of superheavy water molecules for normal water molecules in ice (I-h) 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 I-h and the T2O molecule concentration in its structure has been constructed, and this relationship has been found to be linear.

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