High cell-level modeling

The so-called micromodels are models of a particular component, or of a part of a cell component, conducted at molecular or atomistic level. Due to the high level of detail related to the material properties and characteristics, the information provided by such models is usually limited to the specific phenomenon analyzed, and provides only limited indications on the resulting fuel cell performance and operating conditions. However, the results of such models play a fundamental role in understanding, analyzing and designing improved solutions for SOFC. Moreover, the results of such analyses may be used as an input for macro-models, i.e. models conducted at fuel cell level. 

To help the design of optimized polymeric materials for BHJ solar cells, several models have been recently proposed [87-89]. The combination of these models and DFT calculations has recently led to the synthesis of several other poly(2,7-carbazole) derivatives (P17, P19-P22). Symmetric polymers (P17-P19) show better structural organization than asymmetric polymers (P20-P22), resulting in higher hole mobilities and power conversion efficiencies. Moreover, their low HOMO energy levels (ca. (- 5.6)—(— 5.4)eV) provide an excellent air stability and relatively high Voc values (between 0.71-0.96 V). 

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