Eisenhart, Andrew E.; Beck, Thomas L. published the article 《Specific Ion Solvation and Pairing Effects in Glycerol Carbonate》. Keywords: solvation ion pairing glycerol carbonate solvent DFT MD simulation; halide alkali ion solvation glycerol carbonate solvent DFT MD.They researched the compound: 4-(Hydroxymethyl)-1,3-dioxolan-2-one( cas:931-40-8 ).Computed Properties of C4H6O4. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:931-40-8) here.
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 mol. 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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