Nadimi Hanieh, Housaindokht Mohammad Reza, Moosavi Fatemeh
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 9177948974, Iran.
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 9177948974, Iran.
J Mol Graph Model. 2020 Dec;101:107733. doi: 10.1016/j.jmgm.2020.107733. Epub 2020 Sep 3.
Aggregation behavior of dodecyl betaine chloride [DB][Cl], as an amino acid ionic liquid, and dodecyl betaine N-acetyl glycinate [DB][AG], as a bio ionic liquid, in aqueous media was studied through molecular dynamics simulation. The aggregating was investigated by radial distribution function, coordination numbers, and hydrogen bond numbers. The results demonstrated the hydrogen bond between [DB] and [AG] that leads to aggregation. The number of hydrogen bonds of [DB][AG] is greater than [DB][Cl] and causes a decrease in the gradient of the mean square displacement, thereby the diffusion coefficient of cation, anion, and water in [DB][AG]. The results point to a stable aggregation of [DB][AG] which is in agreement with the results of root mean square deviations. The aggregation number for [DB][AG] is 50 and 44 for [DB][Cl]. Computing the radius of gyration and geometrical radius shows that the aggregation size is 23.0 Å and 26.4 Å for [DB][AG] and [DB][Cl], respectively. It was also observed that the shape of the aggregates is quasi-spherical that points to a sub-diffusive regime.
通过分子动力学模拟研究了作为氨基酸离子液体的十二烷基氯化甜菜碱[DB][Cl]和作为生物离子液体的十二烷基甜菜碱N - 乙酰甘氨酸酯[DB][AG]在水介质中的聚集行为。通过径向分布函数、配位数和氢键数来研究聚集情况。结果表明[DB]与[AG]之间的氢键导致了聚集。[DB][AG]的氢键数大于[DB][Cl]，并导致均方位移梯度减小，从而使[DB][AG]中阳离子、阴离子和水的扩散系数降低。结果表明[DB][AG]存在稳定的聚集，这与均方根偏差的结果一致。[DB][AG]的聚集数为50，[DB][Cl]的聚集数为44。计算回转半径和几何半径表明，[DB][AG]和[DB][Cl]的聚集尺寸分别为23.0 Å和26.4 Å。还观察到聚集体的形状为准球形，这表明处于亚扩散状态。
