Molecular dynamics study on glycolic acid in the physiological salt solution
Molecular dynamics study on glycolic acid in the physiological salt solution
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生理盐溶液中乙醇酸的分子动力学研究
DOI：
10.1088/1757-899x/369/1/012014
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发表时间：
2018
期刊：
影响因子：
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通讯作者：
Shigeki Matsunaga
中科院分区：
文献类型：
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作者：
鈴木優人;雪田俊平;小林孝嘉;徳永英司;青野友祐，小峰啓史，村田正行，長谷川靖洋;Shigeki Matsunaga
对乙醇酸在生物燃料电池生理盐溶液中的分子动力学进行了研究。利用密度泛函理论，利用gaussian - 09对MD中乙醇酸水溶液的结构和电荷分布进行了预先优化。MD是在NTV恒定条件下进行的，即MD电池的粒子数、温度和体积是确定的。利用对分布函数g ij (r)和频率相关扩散系数D i (ν)，通过分子周围的水分布来检测乙醇酸和草酸的结构差异。得到了溶液的异常介电常数，约为水介电常数的12倍，这可能是由于溶液中离子对的形成所致。
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, ie 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, g ij (r), and the frequency dependent diffusion coefficients, D i (ν). The anomalous dielectric constant of the solution, ie about 12 times larger than that of water, has been obtained, which may be attributed to the ion pair formation in the solution.