Study on the Structure, Frequency Mode, and Dielectric Properties of Glycolic Acid in the Physiological Salt Solution by Molecular Dynamics

Study on the Structure, Frequency Mode, and Dielectric Properties of Glycolic Acid in the Physiological Salt Solution by Molecular Dynamics

A molecular dynamics (MD) research on glycolic acid in physiological salt solution, which is a model of a biofuel cell, was carried out. Gaussian09 uses density functional theory to optimise the structure and charge distribution of glycolic acid in aqueous solution used in MD. The number of particles, strain, and temperature of the MD cell are all fixed in the NPT constant state. The water distribution around the molecules is used to detect the structure difference between glycolic acid and oxalic acid using pair distribution functions, gij(r), and frequency dependent diffusion coefficients, Di (v). Glycolic acid anion and oxalic acid anion have somewhat different transport properties, which may be due to structural differences. The anomalous dielectric constant of the solution, which is around 12 times that of water, has been determined, which can be due to the formation of ion pairs in the solution. This reality may be clarified by the solution’s broad dipole moment formation, but further research will have to wait for a future review.

Author (s) Details

S. Matsunaga
National Institute of Technology, Nagaoka College, 940-8532 Nagaoka, Japan.

View Book :- https://stm.bookpi.org/NICST-V9/issue/view/56

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