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Partial proton ordering during phase transition in Friedel's salt
Abstract Friedel's salt, also known as Cl-Hydrocalumite, (Ca2[Al(OH)6]· Cl·2H2O), is one of the calcium aluminates phases (AFm phases). It can accommodate radioactive chlorine isotopes, serving as a potential material in radioactive waste applications. Earlier X-Ray diffraction and nuclear magnetic resonance (NMR) experiments demonstrated the existence of the first-order phase transition between 303 K and 313 K. The phase transition involves an orientational ordering of water molecules while lowering the temperature. However, such behavior was not properly reproduced in computer simulations using classical molecular dynamics. Here we apply density functional theory and ab initio molecular dynamics to study structural properties and rotational dynamics of water molecules in the interlayer space of Cl-AFm. The transition is characterized by the partial proton ordering in the low-temperature phase, which was not previously observed in experiments and computer simulations.
Graphical abstract Display Omitted
Highlights Dynamics of water and chloride in Friedel's salt are quantified. Partial proton ordering observed for Lower-Temperature phase. Classical Force Fields failed to describe phase transition in Friedel's Salt.
Partial proton ordering during phase transition in Friedel's salt
Abstract Friedel's salt, also known as Cl-Hydrocalumite, (Ca2[Al(OH)6]· Cl·2H2O), is one of the calcium aluminates phases (AFm phases). It can accommodate radioactive chlorine isotopes, serving as a potential material in radioactive waste applications. Earlier X-Ray diffraction and nuclear magnetic resonance (NMR) experiments demonstrated the existence of the first-order phase transition between 303 K and 313 K. The phase transition involves an orientational ordering of water molecules while lowering the temperature. However, such behavior was not properly reproduced in computer simulations using classical molecular dynamics. Here we apply density functional theory and ab initio molecular dynamics to study structural properties and rotational dynamics of water molecules in the interlayer space of Cl-AFm. The transition is characterized by the partial proton ordering in the low-temperature phase, which was not previously observed in experiments and computer simulations.
Graphical abstract Display Omitted
Highlights Dynamics of water and chloride in Friedel's salt are quantified. Partial proton ordering observed for Lower-Temperature phase. Classical Force Fields failed to describe phase transition in Friedel's Salt.
Partial proton ordering during phase transition in Friedel's salt
Glushak, Artem A. (author) / Smirnov, Grigory S. (author)
Applied Clay Science ; 243
2023-07-13
Article (Journal)
Electronic Resource
English
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