화학공학소재연구정보센터
Polymer Engineering and Science, Vol.59, No.12, 2474-2478, 2019
Structure, transport properties, and dielectric properties of lactic acid/pyruvic acid aqueous solution in a biofuel cell: A molecular simulation study
Molecular dynamics (MD) simulation of lactic acid (L-acid) and pyruvic acid (P-acid) in a physiological salt solution has been performed, which is used as the electrolyte in a sort of biofuel cell working on a human skin. The structure, frequency distribution of molecules, dielectric properties, rotational correlation functions, and diffusion coefficients have been calculated. The anomalous behavior of dielectric constants for the lower concentration of L-acid and P-acid has been obtained from MD. The anomalous dielectric constant is discussed in relation with the various physical properties of the solution including the life time of the interaction in the solution. MD results suggest that the anomalous behavior is supposed to be attributed to the difference of interactions between ions in the lower and higher concentration region. (C) 2019 Society of Plastics Engineers.