Gao Qiaofeng, Han Yong, Liang Pengyuan, Meng Jie
Measurement Technology and Instrumentation Key Laboratory of Hebei Province, School of Electrical Engineering, Yanshan University, Qinhuangdao 066004, P. R. China.
Phys Chem Chem Phys. 2020 Mar 18;22(11):6291-6299. doi: 10.1039/d0cp00072h.
The influence of an external electric field (EEF) on the deprotonation reaction of Fe3+-solvated molecules was studied using reactive molecular dynamics (ReaxFF MD) simulations. It was examined in terms of changes in structural properties, kinetics, system energy, and reaction products under an EEF, and the results were further verified experimentally. The research results show that the presence of an EEF will affect the distribution of water molecules around Fe3+ and provide energy for the fracturing of O-H bonds. The increase in the state of reaction products represented by H+ also suggests that the EEF can promote the deprotonation reaction of Fe3+-solvated molecules. The viscosity of the system is significantly increased under an EEF. The experimental results for verification show that the pH of the FeCl3 solution is reduced under the action of an EEF, which means that the hydrolysis of Fe3+ has been promoted. The experimental results are consistent with the results of the MD simulations.
利用反应分子动力学（ReaxFF MD）模拟研究了外部电场（EEF）对Fe3+溶剂化分子去质子化反应的影响。从EEF作用下结构性质、动力学、系统能量和反应产物的变化方面进行了考察，并通过实验进一步验证了结果。研究结果表明，EEF的存在会影响Fe3+周围水分子的分布，并为O-H键的断裂提供能量。以H+表示的反应产物状态的增加也表明EEF可以促进Fe3+溶剂化分子的去质子化反应。在EEF作用下，系统的粘度显著增加。验证实验结果表明，在EEF作用下FeCl3溶液的pH值降低，这意味着Fe3+的水解得到了促进。实验结果与MD模拟结果一致。
