College of Electronics and Information Engineering, Sichuan University, Chengdu 610064, Sichuan, China.
J Phys Chem B. 2021 Jul 29;125(29):8099-8106. doi: 10.1021/acs.jpcb.1c03232. Epub 2021 Jul 15.
In a microwave field, the dielectric properties, molecular structures, and hydrogen bonding dynamics of glycerol in its mixtures with water were determined by the molecular dynamics simulation method. The dipole-dipole correlation of glycerol is linked to the field intensity of microwaves. The results show that as the field intensity is increased, even glycerol in the second coordination shell can become correlated with each other. The structures of up to 35 glycerol molecules are observed. More than that, it was observed that lifetimes of glycerol-glycerol hydrogen bonds were prolonged, while the average hydrogen bond number was also increased. Besides, the structures in a strong microwave field mimic the weak C-H⋯O hydrogen bonds seen in high-glycerol concentration mixtures, yet the concentration is lower. These results indicate that with the assistance of the microwave field, glycerol molecules become concentrated and are more likely to establish stable interactions with others. As a consequence, the spherical clusters composed by glycerol molecules in our nanosheet synthesis experiment are easier to form.
在微波场中，通过分子动力学模拟方法确定了甘油与其水混合物的介电特性、分子结构和氢键动力学。甘油的偶极子-偶极子相关性与微波场的强度有关。结果表明，随着场强的增加，甚至第二配位壳层中的甘油也可以彼此关联。观察到了多达 35 个甘油分子的结构。不仅如此，还观察到甘油-甘油氢键的寿命延长，而平均氢键数量也增加了。此外，在强微波场中的结构模拟了在高甘油浓度混合物中观察到的弱 C-H⋯O 氢键，但浓度较低。这些结果表明，在微波场的帮助下，甘油分子变得浓缩，并且更有可能与其他分子建立稳定的相互作用。因此，在我们的纳米片合成实验中，由甘油分子组成的球形簇更容易形成。
