Details

Autor(en) / Beteiligte

• Wu, Fei
• Roy, Santanu
• Ivanov, Alexander S
• Gill, Simerjeet K
• Topsakal, Mehmet
• Dooryhee, Eric
• Abeykoon, Milinda
• Kwon, Gihan
• Gallington, Leighanne C
• Halstenberg, Phillip
• Layne, Bobby
• Ishii, Yoshiki
• Mahurin, Shannon M
• Dai, Sheng
• Bryantsev, Vyacheslav S
• Margulis, Claudio J

Titel

Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl 2 -KCl Mixtures

Ist Teil von

• The journal of physical chemistry letters, 2019-12, Vol.10 (24), p.7603-7610

Ort / Verlag

United States

Erscheinungsjahr

2019

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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 MgCl and KCl. As one would expect, KCl is a prototypical salt in which structure is governed by simple charge alternation. In contrast, MgCl and its mixtures with KCl display more complex correlations including intermediate-range order and the formation of Cl -decorated Mg 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 Mg ions paints a more complex picture than previously understood, with multiple accessible states of distinct geometries.