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PFC and Triglyme for Li–Air Batteries: A Molecular Dynamics Study B

Author:
Kuritz, Natalia, Murat, Michael, Balaish, Moran, Ein-Eli, Yair, Natan, Amir
Source:
The Journal of physical chemistry 2016 v.120 no.13 pp. 3370-3377
ISSN:
1520-5207
Subject:
lithium batteries, molecular dynamics, oxygen, perfluorocarbons, solubility, solvents
Abstract:
In this work, we present an all-atom molecular dynamics (MD) study of triglyme and perfluorinated carbons (PFCs) using classical atomistic force fields. Triglyme is a typical solvent used in nonaqueous Li–air battery cells. PFCs were recently reported to increase oxygen availability in such cells. We show that O₂ diffusion in two specific PFC molecules (C₆F₁₄ and C₈F₁₈) is significantly faster than in triglyme. Furthermore, by starting with two very different initial configurations for our MD simulation, we demonstrate that C₈F₁₈ and triglyme do not mix. The mutual solubility of these molecules is evaluated both theoretically and experimentally, and a qualitative agreement is found. Finally, we show that the solubility of O₂ in C₈F₁₈ is considerably higher than in triglyme. The significance of these results to Li–air batteries is discussed.
Agid:
5616973