Temperature Dependence of Short and Intermediate Range Order in Molten MgCl2 and Its Mixture with KCl

Fei Wu; Shobha Sharma; Santanu Roy; Phillip Halstenberg; Leighanne C Gallington; Shannon M Mahurin; Sheng Dai; Vyacheslav S Bryantsev; Alexander S Ivanov; Claudio J Margulis

doi:10.1021/acs.jpcb.0c00745

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Temperature Dependence of Short and Intermediate Range Order in Molten MgCl2 and Its Mixture with KCl

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Temperature Dependence of Short and Intermediate Range Order in Molten MgCl2 and Its Mixture with KCl

Fei Wu, Shobha Sharma, Santanu Roy, Phillip Halstenberg, Leighanne C Gallington, Shannon M Mahurin, Sheng Dai, Vyacheslav S Bryantsev, Alexander S Ivanov and Claudio J Margulis

The journal of physical chemistry. B, Vol.124(14), pp.2892-2899

04/09/2020

DOI: 10.1021/acs.jpcb.0c00745

PMID: 32148043

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https://www.osti.gov/biblio/1614773View

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Abstract

This article addresses the non-Debye–Waller temperature behavior in the intermediate range order for molten MgCl2 and its mixtures with KCl from a theory, Molecular Dynamics, and experimental X-ray scattering perspective and puts these findings in the context of discussions and controversies extending at least four decades. We find that these liquids are defined by two structural motifs. The first motif is associated with chains of positive–negative charge alternation; the second motif, which results in a prepeak in the structure function S(q), is associated with the interaction of Mg2+ and Cl– ions that do not belong to the same charge alternation chain or aggregate. Our complementary X-ray scattering and computational results provide a quantitative explanation for the increase in intensity of the prepeak with temperature as opposed to the behavior of other peaks following normal Debye–Waller behavior. Temperature has opposite effects on the prevalence of each of the two structural motifs, and the enhancement of one pattern appears to be at the detriment of the other. Whereas the intensity in S(q) associated with the charge alternation motif is diminished at higher temperature, the opposite is true for the prepeak associated with intermediate range order due to the second structural motif.

Details

Title: Subtitle: Temperature Dependence of Short and Intermediate Range Order in Molten MgCl2 and Its Mixture with KCl
Creators: Fei Wu - Department of Chemistry
Shobha Sharma - Department of Chemistry
Santanu Roy - Chemical Sciences Division
Phillip Halstenberg - Chemical Sciences Division
Leighanne C Gallington - X-ray Science Division, Advanced Photon Source
Shannon M Mahurin - Chemical Sciences Division
Sheng Dai - Chemical Sciences Division
Vyacheslav S Bryantsev - Chemical Sciences Division
Alexander S Ivanov - Chemical Sciences Division
Claudio J Margulis - Department of Chemistry
Resource Type: Journal article
Publication Details: The journal of physical chemistry. B, Vol.124(14), pp.2892-2899
DOI: 10.1021/acs.jpcb.0c00745
PMID: 32148043
NLM abbreviation: J Phys Chem B
ISSN: 1520-6106
eISSN: 1520-5207
Publisher: American Chemical Society
Grant note: DOI: 10.13039/100006132, name: Office of Science, award: DE-AC05-00OR22725, DE-SC0012704; DOI: 10.13039/100006231, name: Brookhaven National Laboratory
Language: English
Date published: 04/09/2020
Academic Unit: Chemistry
Record Identifier: 9984216706302771

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