期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 24, 页码 7603-7610出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b02845
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资金
- Molten Salts in Extreme Environments Energy Frontier Research Center - U.S. Department of Energy Office of Science
- DOE [DESC0012704, DE-AC05-000R22725]
- Argonne National Laboratory [DE-AC02-06CH11357]
- DOE Office of Science [DE-SC0012704]
- Office of Science of the U.S. Department of Energy [DE-AC05-000R22725]
- Japan Society for the Promotion of Science [JP17J01006]
The development of technologies for nuclear reactors based on molten salts has seen a big resurgence. The success of thermodynamic models for these hinges in part on our ability to predict at the atomistic level the behavior of pure salts and their mixtures under a range of conditions. In this letter, we present high-energy X-ray scattering experiments and molecular dynamics simulations that describe the molten structure of mixtures of MgCl2 and KCl. As one would expect, KCl is a prototypical salt in which structure is governed by simple charge alternation. In contrast, MgCl2 and its mixtures with KCl display more complex correlations including intermediate-range order and the formation of Cr--decorated Mg2+ chains. A thorough computational analysis suggests that intermediate-range order beyond charge alternation may be traced to correlations between these chains. An analysis of the coordination structure for Mg2+ ions paints a more complex picture than previously understood, with multiple accessible states of distinct geometries.
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