Theory

The Theory Open Platform (TOP) of A-ERI in principle has two main objectives – both finally aiming towards a better understanding of the underlying limitations and possibilities for electrochemical energy storage via materials research and new concepts:

1)     Problems of very high basic scientific relevance – to obtain general information applicable to a variety of concepts and/or materials

2)     Direct support for interpreting data and/or assist urgent experimental work within all other A-ERI thematic groups and platforms

A wide range of techniques and scientists are involved, often also alongside experimental efforts to both verify theories by designed experiments and verify experiments by specific computations and theories. Figures 1 and 2 outline schematically the wide range of scientific endeavours taken by the TOP.

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Figure 1: Methods used by the researchers of the TOP with typical size and time-scales and the relevant information accessible.

 

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Figure 2: The TOP objectives as a function of a battery cell layout.

We work both at the atomistic level, using ab initio / DFT / MD methods to calculate atomic and electronic structure, mobility, reaction mechanisms, etc, as well as at a more meso/macro-scopic level, using continuum / phenomenological methods to determine electrode porosity, particle size, interphase contacting, surface films, ageing effects, etc.

To provide the best possible connection with other Groups/Platforms we jointly attack specific battery materials and usage problems and phenomena directly. The areas of expertise and the PIs involved are outlined in Table 1.

The TOP itself serves as a creative mass of theoreticians and computational chemists/physicists and can perform truly cross-cutting theory projects with the battery in focus.


Multiscale modeling techniques  scaling up ab initio and MD data into cell models are also developed. These techniques aim to predict the materials behavior in cell conditions 

 
SCIENTIFIC AREA MODELLING APPROACH
  MD DFT/ab initio Phenomen
POSITIVES A. Franco C. Frayret, H. Martinez,
M.S. Islam, M.-L. Doublet
M. Gaberscek, C. Delacourt, A.Franco
NEGATIVES M. Alfredsson, A. Franco H. Martinez, M.S.Islam, M.-L. Doublet,
P. Knauth, P.-E. Lippens, M. Alfredsson
M. Gaberscek, C. Delacourt, A.Franco
ELECTROLYTES D. Brandell, A. Franco C. Frayret, P. Johansson,
P. Knauth, M.S. Islam
A. Franco
NEW CHEMISTRIES   P. Johansson  
NMR   P.-E. Lippens  
EXAFS/XANES   P.-E. Lippens, M. Alfredsson  

Tags: Space charges, Reaction mechanisms, Thermodynamics, Transport, Modeling

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