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5.5 Multi-step model – further simulations In the following sections, full-cell simulations with the reparametrized model are pre- sented, illustrating various aspects of the simulated type of Li/S battery in detail. 5.5.1 Galvanostatic charge/discharge profiles In the previous section, the parameter space was reduced to a single set of values in order to match a single set of experimental data, mostly recorded from a single cell. Some of the parameters – called type a) parameters in section 4.3.2 – represent natu- ral constants and are valid for all simulations. Others – called type b) parameters – are only valid for a certain cell configuration or even only for a single cell. Changing those values is the computational equivalent to building a different cell. In the fol- lowing simulation, the parametrization of the sulfur electrode is changed to represent different activation efficiencies, which can be achieved experimentally e.g. by smaller Li2S particles or improved activation protocols, cf. section 3.2.3. The results are plotted in Fig. 5.20 for four different activation efficiencies, represented by different ratios of active to passive Li2S. It is assumed that the morphology is not affected, i.e. the active surface area scales linearly with the amount of accessible Li2S. 2.8 2.4 2.0 Figure 5.20: Voltage profiles of differently activated Li/S cells cycled at the same rate. The activation efficiency, i.e. the fraction of activated, electrochemically accessible Li2S, is indicated by the plot key. As expected, the discharge capacity increases with increasing activation efficiency. Other than that, the shape of the voltage profile is almost not affected. An interesting 40% 60% 80% 99% 120 0 250 500 750 1000 Capacity / Ah/kgS Cell voltage / VPDF Image | Lithium-Sulfur Battery: Design, Characterization, and Physically-based Modeling
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