Journal article
Chlorine Gas as a Lewis Acid-Base Probe for Molten Salts of Divalent Metal Ions
The journal of physical chemistry. B
06/12/2026
DOI: 10.1021/acs.jpcb.6c01313
PMID: 42283900
Appears in UI Libraries Support Open Access
Abstract
In the context of energy applications for salts and, more specifically, in the case of molten salt reactors, the solvation of corrosion species, the nature and behavior of radiation-produced excess electrons, transient radicals, and molecular gas species all depend on the Lewis acid-base behavior of the constituent salt melt. Speciation of dissolved species and their transport properties are also influenced by the ability of the melt to form networks. This article focuses on the structural properties of melts composed of alkaline earth metal ions coupled with the Cl
anion, and the quantum mechanical behavior of Cl
, a typical product of the reaction of radiation-produced chlorine radicals in Cl
-based molten salts. We explore the effect of M
Lewis acidity on chlorobasicity, seen in this work as the availability of Cl
ions to chemically react with Cl
to produce Cl
.
Details
- Title: Subtitle
- Chlorine Gas as a Lewis Acid-Base Probe for Molten Salts of Divalent Metal Ions
- Creators
- Yang Chen - University of IowaMatthew S Emerson - Brookhaven National LaboratoryHung H Nguyen - University of IowaRaphael Ogbodo - University of IowaVyacheslav S Bryantsev - Oak Ridge National LaboratoryJames F Wishart - Brookhaven National LaboratoryClaudio J Margulis - University of Iowa
- Resource Type
- Journal article
- Publication Details
- The journal of physical chemistry. B
- DOI
- 10.1021/acs.jpcb.6c01313
- PMID
- 42283900
- NLM abbreviation
- J Phys Chem B
- ISSN
- 1520-5207
- eISSN
- 1520-5207
- Publisher
- American Chemical Society
- Grant note
- Office of Science: DE-AC02-05CH11231
This work was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center, funded by the U.S. Department of Energy (DOE) Office of Science, Office of Basic Energy Sciences. Work at Brookhaven National Laboratory (BNL) and Oak Ridge National Laboratory (ORNL) was supported by DOE contracts DE-SC0012704 and DE-AC05-00OR22725, respectively. Work at the University of Iowa was supported under a subcontract from BNL. This research also used resources of the National Energy Research Scientific Computing Center (NERSC) and the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory, which are supported by the Office of Science of the U.S. DOE under Contract Nos. DE-AC02-05CH11231 and DE-AC05-00OR22725, respectively. YC, HHN, RO, and CJM acknowledge the University of Iowa High-Performance Computing Facility.
- Language
- English
- Electronic publication date
- 06/12/2026
- Academic Unit
- Chemistry
- Record Identifier
- 9985174494702771
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