DEAN WHEELER received the 2002 Cubicciotti Student Award from Barry Gordon, the representative of Structural Integrity Associates, at the meeting of the San Francisco ES&T Section on May 1. wheeler presented a talk entitled "Prediction and understanding of transport in electrolytes using molecular simulations." He discussed adaptations of the well-known Stefan-Maxwell equation, which are often used to model mass diffusion in concentrated multicomponent electrolytic systems. Molecular simulations can be a fruitful approach in both predicting the required diffusion coefficients and understanding their connection to atomic-scale phenomena. Two complementary methods were created for generating a full diffusion-coefficient matrix for simulated solutions of an arbitrary number of components, and they have been applied to liquid electrolyte systems. Dean presented results from simulations of LiPF_6 salt in liquid carbonate solvents as used in lithium batteries. The simulations give insight into the decrease in conductivity as salt concentration is increased.
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