Specific Ion Solvation and Pairing Effects in Glycerol Carbonate

Identifying the driving forces behind the solvation of inorganic salts by nonaqueous solvents is an important step in the development of green solvents. Here we focus on one promising solvent: glycerol carbonate (GC). Using ab initio molecular dynamics simulations, we build upon our previous work by...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2021-12, Vol.125 (50), p.13635-13643
Main Authors: Eisenhart, Andrew E, Beck, Thomas L
Format: Article
Language:English
Subjects:
Anions
B: Biophysical and Biochemical Systems and Processes
Carbonates
Chromatography
Glycerol
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Ions
Molecular Dynamics Simulation
Solvation
Solvents
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Summary:Identifying the driving forces behind the solvation of inorganic salts by nonaqueous solvents is an important step in the development of green solvents. Here we focus on one promising solvent: glycerol carbonate (GC). Using ab initio molecular dynamics simulations, we build upon our previous work by detailing glycerol carbonate’s interactions with a series of anions, a lithium ion, and the LiF ion pair. Through these investigations, we highlight the changes in solvation behavior as the anion size increases, the competition of binding shown by lithium for the oxygens of GC, and the behavior of the LiF ion pair in a GC solution. These results indicate the importance of the cation’s identity in ion-pairing structure and dynamics and lend insight into the key factors behind the specific ion effects seen in GC.
ISSN:1520-6106
1520-5207
DOI:10.1021/acs.jpcb.1c06575