Specific Ion Solvation and Pairing Effects in Glycerol Carbonate

Andrew E. Eisenhart; Thomas L. Beck

doi:10.1021/acs.jpcb.1c06575

Specific Ion Solvation and Pairing Effects in Glycerol Carbonate

Andrew E. Eisenhart, Thomas L. Beck

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	13635-13643
Number of pages	9
Journal	Journal of Physical Chemistry B
Volume	125
Issue number	50
DOIs	https://doi.org/10.1021/acs.jpcb.1c06575
State	Published - Dec 23 2021
Externally published	Yes

Funding

We thank Pierandra Lo Nostro and Barry Ninham for helpful discussions. We are grateful for numerous discussions concerning solvation with Dor Ben-Amotz. This material is based upon work supported by the National Science Foundation under Grants CHE-1565632 and CHE-1955161. The computations were performed at the Ohio Supercomputer Center and the University of Cincinnati Advanced Research Computing Center.

Funders	Funder number
University of Cincinnati Advanced Research Computing Center
National Science Foundation	CHE-1955161, CHE-1565632

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10.1021/acs.jpcb.1c06575

Cite this

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title = "Specific Ion Solvation and Pairing Effects in Glycerol Carbonate",

abstract = "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{\textquoteright}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{\textquoteright}s identity in ion-pairing structure and dynamics and lend insight into the key factors behind the specific ion effects seen in GC.",

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AB - 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.

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Specific Ion Solvation and Pairing Effects in Glycerol Carbonate

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