title: PFC and Triglyme for Li-Air Batteries: A Molecular Dynamics Study.
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.
authors.affiliation: Department of Physical Electronics, Tel-Aviv University , Tel-Aviv 69978, Israel.
authors.forename: Natalia
authors.initials: N
authors.lastname: Kuritz
authors.affiliation: Department of Physical Electronics, Tel-Aviv University , Tel-Aviv 69978, Israel.
authors.forename: Michael
authors.initials: M
authors.lastname: Murat
authors.affiliation: The Grand Technion Energy Program, Technion - Israel Institute of Technology , Haifa 32000, Israel.
authors.forename: Moran
authors.initials: M
authors.lastname: Balaish
authors.affiliation: The Grand Technion Energy Program, Technion - Israel Institute of Technology , Haifa 32000, Israel.
authors.forename: Yair
authors.initials: Y
authors.lastname: Ein-Eli
authors.affiliation: Department of Physical Electronics, Tel-Aviv University , Tel-Aviv 69978, Israel.
authors.forename: Amir
authors.initials: A
authors.lastname: Natan