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

Natalia Kuritz; Michael Murat; Moran Balaish; Yair Ein-Eli; Amir Natan

doi:10.1021/acs.jpcb.5b12075

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

Natalia Kuritz, Michael Murat, Moran Balaish, Yair Ein-Eli, Amir Natan

Tel Aviv University, Technion - Israel Institute of Technology

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

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.

Original language	English
Pages (from-to)	3370-3377
Number of pages	8
Journal	Journal of Physical Chemistry B
Volume	120
Issue number	13
DOIs	https://doi.org/10.1021/acs.jpcb.5b12075
State	Published - 21 Apr 2016

All Science Journal Classification (ASJC) codes

Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1021/acs.jpcb.5b12075

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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.",

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T2 - A Molecular Dynamics Study

AU - Kuritz, Natalia

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AU - Natan, Amir

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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.

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

Abstract

All Science Journal Classification (ASJC) codes

UN SDGs

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