A molecular dynamics study on lactic acid/pyruvic acid aqueous solution used in a biofuel cell

摘要

Molecular dynamics (MD) simulation of Lactic acid and Pyruvic acid in a physiological salt solution has been performed, which is used as a sort of biofuel cell working on a human skin. The used molecules in MD have been prepared by Gaussian09 using the density functional theory. The structure, transport properties, dynamic properties, and dielectric properties have been investigated. Large dielectric constants of the solution have been obtained from MD, which may be attributed to the ion pair formation in the solution.