Modelling of Battery Electrolyte Interactions
Licentiatavhandling, 2018

The rechargeable lithium-ion battery (LIB), powering our portable electronics, has transformed our everyday lives. Even though the success of the LIB there is a need for next generation batteries, due to a lack of abundant lithium and a need for greater performance and sustainable chemistries, in order to move towards a sustainable society with applications such as hybrid and electrical vehicles (EVs) and large scale energy storage for solar and wind power. Therefore, there is a large interest in various next generation batteries, such as sodium-ion, Li-S, and Li-air batteries.

In this thesis the structure of Li+ and Na+ solvation shells, as functions of salt concentrations, is studied using a semi-empirical method. Overall, this shows that: i) The first solvation shell of the Na-ion is larger and more disordered than the Li-ion first solvation shell, ii) The coordination number (CN) remain quite constant as a function of concentration, while the disorder, as measured by the variance of the CN, increases with concentration, and iii) The choice of solvent influences the disorder. Moreover, the interaction of O2 with several anions is computed, showing a correlation between the interaction energy and the O2 solubility, with application to Li-air batteries. Finally, a novel approach employing ab initio molecular dynamics to study solvation shell dynamics is presented.

Lithium-ion batteries

semi-empirical Methods.

sodium-ion batteries

ab initio molecular dynamics


density functional theory

Nexus, Origohuset
Opponent: Ass. Prof, Martin Rahm, Department of Chemistry, Chalmers University of Technology, Sweden


Gustav Åvall

Chalmers, Fysik, Kondenserade materiens fysik

Li Salt Anion Effect on O2 Solubility in an Li-O2 Battery

Journal of Physical Chemistry C,; Vol. 122(2018)p. 1913-1920

Artikel i vetenskaplig tidskrift

Solvation structure in dilute to highly concentrated electrolytes for lithium-ion and sodium-ion batteries

Electrochimica Acta,; Vol. 233(2017)p. 134-141

Artikel i vetenskaplig tidskrift

Sodium-Ion Battery Electrolytes: Modeling and Simulations

Advanced Energy Materials,; Vol. 8(2018)


Na-Ion bAttery Demonstration for Electric Storage (NAIADES)

Europeiska kommissionen (EU) (EC/H2020/646433), 2015-01-01 -- 2018-12-31.


Hållbar utveckling





Grundläggande vetenskaper


C3SE (Chalmers Centre for Computational Science and Engineering)


Den kondenserade materiens fysik



Nexus, Origohuset

Opponent: Ass. Prof, Martin Rahm, Department of Chemistry, Chalmers University of Technology, Sweden

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