Molecular dynamics study on glycolic acid in the physiological salt solution

2018 5th Global Conference on Polymer and Composite Materials

材料科学;化学

Matsunaga, S.^1

National Institute of Technology, Nagaoka College, Nagaoka

940-8532, Japan^1

关键词: Constant conditions;    Frequency dependent;    Glycolic acids;    Ion pair formation;    Pair distribution functions;    Physiological salt;    Structure difference;    Water distributions;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/369/1/012014/pdf
DOI  :  10.1088/1757-899X/369/1/012014

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Molecular dynamics (MD) study on glycolic acid in the physiological salt solution has been performed, which is a model of a biofuel cell. The structure and charge distribution of glycolic acid in aqueous solution used in MD is beforehand optimized by Gaussian09 utilizing the density functional theory. MD is performed in the NTV constant condition, i.e. the number of particles, temperature, and volume of MD cell are definite. The structure difference of the glycolic acid and oxalic acid is detected by the water distribution around the molecules using the pair distribution functions, gij(r), and the frequency dependent diffusion coefficients, Di(ν). The anomalous dielectric constant of the solution, i.e. about 12 times larger than that of water, has been obtained, which may be attributed to the ion pair formation in the solution.