Abstract
The structural characteristics of gluconolactone/gluconic acid aqueous solution as a model for the anode of biofuel cells are investigated by molecular dynamics. The molecular structure of components of the solution and the atomic charges are optimized by the density functional theory (DFT) using Gaussian09. The distribution of constituent ions of the solution is investigated by a radial distribution function. The shape change of gluconic acid anions in the solution and the frequency distribution of each ion are also examined.
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