Dynamics and Model System

MD is based on solving the classical equations of motion for a system of N atoms interacting through forces derived from a potential-energy function. From the potential energy Ep, the force on the /th atom, Fi, is calculated. Thus, the equation of motion is 

The model system representing the anode half-cell is composed of four graphite sheets (anode) containing 160 carbon atoms each, two PFg ions, and ten Li+ ions, solvated in an electrolyte made of 69 propylene carbonate and 87 ethylene carbonate molecules (see Fig. la). The graphite sheets were fixed from one side by keeping the positions of the edge carbon atoms fixed. 

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