TY - JOUR
T1 - PFC and Triglyme for Li-Air Batteries
T2 - A Molecular Dynamics Study
AU - Kuritz, Natalia
AU - Murat, Michael
AU - Balaish, Moran
AU - Ein-Eli, Yair
AU - Natan, Amir
N1 - Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/4/21
Y1 - 2016/4/21
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/84964389662
U2 - 10.1021/acs.jpcb.5b12075
DO - 10.1021/acs.jpcb.5b12075
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C2 - 26982570
AN - SCOPUS:84964389662
SN - 1520-6106
VL - 120
SP - 3370
EP - 3377
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 13
ER -
