Applying modelling to (lithium) batteries and electrolytes can be made for many different
purposes, many different time- and length-scales, and therefore use many different tools and
approaches. The stand-point used here is to do computational chemistry and physics to reveal
the molecular level fundamental inner workings of electrolytes and electrolyte components to
enable better batteries by improved understanding. By using rather limited model systems, we can nevertheless cover a wide range of phenomena of
large practical importance. The smörgåsbord presented here showcases this approach for a
rather diverse set of properties, such as the basics of solid electrolyte interphase (SEI) formation
and screening of SEI-forming additives, proper charge carrier species identification – including
the case of highly concentrated electrolytes, sulfur and polysulfide solubility, etc. The approaches
are often agnostic, i.e. they are not per se limited to lithium(-ion) batteries – the protocols used
can be more or less directly applied to other battery technologies, such as sodium-ion batteries,
litium-sulfur batteries, etc.
Most of these studies can be made using rather modest computational resources and
commercially available software, but for a few cases, based both on curiosity and practical needs,
we have developed our own tools, both to evaluate ligand exchange rates and to better
understand ion transport in electrolytes. The latter has also led to the creation of a successful
spin-off company.
Patrik Johansson is Full Professor in Physics at Chalmers University of Technology, Sweden, and
holds a Distinguished Professor grant from the Swedish Research Council (48.5 MSEK, 10 years).
At Chalmers he leads a group of ca. 12 PhD students and postdocs, as well as being co-director of
ALISTORE-ERI, one of Europe's largest industry-academia networks within the field of modern
batteries, and being director of the Graphene Flagship.
He received his PhD in Inorganic Chemistry in 1998 from Uppsala University, Sweden and has
continuously aimed at combining understanding of new materials at the molecular scale, often
via ab initio/DFT computational methods and IR/Raman spectroscopy, with battery concept
development and real battery performance – with a special interest in all kinds of electrolytes. He
is currently active in several large battery projects at the European level, such as BIG-MAP and
DESTINY. Most notably, his team won the Open Innovation Contest on Energy Storage arranged
by BASF in 2015 for his new ideas on Al-battery technology (prize sum 100,000€) and that he in
2020 was awarded “l'Ordre des Palmes Académiques, Grade d'Officier” by the French Ministry of
Education. He has published over 200 papers and started the software company Compular AB
together with some former PhD students.
Applying modelling to (lithium) batteries and electrolytes can be made for many different
purposes, many different time- and length-scales, and therefore use many different tools and
approaches. The stand-point used here is to do computational chemistry and physics to reveal
the molecular level fundamental inner workings of electrolytes and electrolyte components to
enable better batteries by improved understanding. By using rather limited model systems, we can nevertheless cover a wide range of phenomena of
large practical importance. The smörgåsbord presented here showcases this approach for a
rather diverse set of properties, such as the basics of solid electrolyte interphase (SEI) formation
and screening of SEI-forming additives, proper charge carrier species identification – including
the case of highly concentrated electrolytes, sulfur and polysulfide solubility, etc. The approaches
are often agnostic, i.e. they are not per se limited to lithium(-ion) batteries – the protocols used
can be more or less directly applied to other battery technologies, such as sodium-ion batteries,
litium-sulfur batteries, etc.
Most of these studies can be made using rather modest computational resources and
commercially available software, but for a few cases, based both on curiosity and practical needs,
we have developed our own tools, both to evaluate ligand exchange rates and to better
understand ion transport in electrolytes. The latter has also led to the creation of a successful
spin-off company.
Patrik Johansson is Full Professor in Physics at Chalmers University of Technology, Sweden, and
holds a Distinguished Professor grant from the Swedish Research Council (48.5 MSEK, 10 years).
At Chalmers he leads a group of ca. 12 PhD students and postdocs, as well as being co-director of
ALISTORE-ERI, one of Europe's largest industry-academia networks within the field of modern
batteries, and being director of the Graphene Flagship.
He received his PhD in Inorganic Chemistry in 1998 from Uppsala University, Sweden and has
continuously aimed at combining understanding of new materials at the molecular scale, often
via ab initio/DFT computational methods and IR/Raman spectroscopy, with battery concept
development and real battery performance – with a special interest in all kinds of electrolytes. He
is currently active in several large battery projects at the European level, such as BIG-MAP and
DESTINY. Most notably, his team won the Open Innovation Contest on Energy Storage arranged
by BASF in 2015 for his new ideas on Al-battery technology (prize sum 100,000€) and that he in
2020 was awarded “l'Ordre des Palmes Académiques, Grade d'Officier” by the French Ministry of
Education. He has published over 200 papers and started the software company Compular AB
together with some former PhD students.
