Work Package 1:
Experimental &
Digital Parameterisation

WP1 is co-led by Emma Kendrick (Birmingham) and Chris-Kriton Skylaris (Southampton), and supported by Harry Hoster (Lancaster), Denis Kramer (Southampton), Sam Cooper (ICL), Charles Monroe (Oxford), Paul Shearing (UCL), Saiful Islam (Oxford) and Ben Morgan (Bath). Models which have many different parameters are only effective if the initial values for these parameters are as close to the real value as possible. To some extent, these parameters can be either measured, using carefully controlled experiments, or estimated through sound theoretical means.  This work package is focusing on developing the methods to derive the values for different battery materials and has a particular focus on the structure and activity around interfaces between materials. Interactions between materials (i.e. their interfaces) and the distribution of phases are the scientific frontier for delivering solutions for next-generation batteries.  Current materials simulations in batteries focus on bulk phases or materials discovery, while few simulation tools for interfaces (e.g. solid-solid, solid-liquid) exist. WP1 will develop rigorous experimental methods to enable the measurement of key parameters, as well as deploy a new simulation software ecosystem that can capture the complexity of interfaces, ranging in scales from atomistic phenomena to continuum and microstructure.