应用模式耦合理论和平均球近似理论计算离子极限摩尔电导率

在模式耦合理论中，引入迁移数提出了一种新方法．LiPF6，LiCIO4，LiBF4,LiCF3SO3，Li（CF3SO3）2．N，LiC4F9SO3,和LiAsF6在PC（propylene carbonate），γ-GBL（γ-bntyrolactone），PC（propylene carbonate）／EMC（ethylmethyl carbonate），and PC（propylene carbonate）／DME（dimethoxyethane）中的离子极限摩尔电导率未引入任何调节参数用该法进行了计算．计算结果与上世纪90年代文献中采用经验公式计算得出的结果或根据电化学电池法得出的结果或本世纪初在更宽浓度范围内用平均球近似理论考虑离子大小及缔合情况之后的结果接近．

Application of Theory of Mode Coupling and Mean Sphere Approximation to Calculation of the Limit Ion Molar Conductivity

A method is proposed based on mode coupling theory in which the ion transference number is introduced into the theory. The ionic limiting molar conductivities of LiPF6, LiCIO4, LiBF4, LiCF3SO3, Li（CF3SO3）2N,LiC4F9SO3, and LiAsF6 in PC（propylene carbonate）, 7-GBL （γ- butyrolactone）, PC（propylene carbonate）/EMC（ethylmethyl carbonate）, and PC（propylene carbonate） /DME（dimethoxyethane） are calculated based on this method, which does not involve any adjustable parameter. The results fit well to the literature data which are calculated by an empirically adjusted formula or determined with the electrochemical battery in 1990s of last century or obtained in a broader concentration range with the mean sphere approximation theory considering the size and association of ions at the beginning of this century. Tbis presents a potential way to calculate the conductivities of Li-ion battery electrolytes.