The thermal coefficient α (=d V/d T) of the redox potential (V) is an important physical parameter for thermal energy harvesting. To clarify the microscopic origin of α in conjugated polymers, we compared α and the physical quantity obtained by a quantum chemistry calculation in typical polymers with small monomer molecular weight. We observed a strong correlation between α and the number (N _active) of the active atom, which is defined as the atom whose variation of the Mulliken charge (Δq) at the oxidation process is beyond a threshold (Δq _th). We interpreted the material dependence of α in terms of N _active, because active atoms have a significant effect on the configuration entropy of the surrounding solvent molecules.

氧化还原电位 ( V )的热系数α (= d V / d T )是热能收集的重要物理参数。为了阐明共轭聚合物中α的微观起源，我们比较了α和通过量子化学计算在具有小单体分子量的典型聚合物中获得的物理量。我们观察到α与活性原子的数量 ( N _active )之间有很强的相关性，活性原子被定义为在氧化过程中Mulliken 电荷 (Δ q ) 的变化超过阈值 (Δ q _th ）。我们根据N _{active解释了}α的材料依赖性，因为活性原子对周围溶剂分子的构型熵有显着影响。