期刊
REVISTA MEXICANA DE FISICA
卷 66, 期 3, 页码 258-264出版社
SOC MEXICANA FISICA
DOI: 10.31349/RevMexFis.66.258
关键词
Partial and pair distribution functions; HRMC simulation; glassy; supercooled-liquid and liquid state
A detailed analysis of the hydration shells of the 9.26 molal LiCl aqueous solution at the intermediate metastable thermodynamic state between the liquid (300 k) and the glass (120 k). The structural modeling of the LiCl6H(2)O at the supercooled-liquid state is conducted employing the Hybrid Reverse Monte Carlo simulation, in combination with the neutron scattering data. The obtained pair distribution functions and the running coordination number are used as interpretive tools to examine the repartition of the water molecules around ions of lithium and chloride. HRMC represents a powerful tool to provide detailed information on the hydration shell structures through the obtained pair correlations.
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